Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5516. 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=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC _test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.21148 0.77039 0. O -1.10335 0.77057 -0.55126 O 0.60004 0.76851 1.36988 C 3.82376 -0.64327 -0.43007 C 2.67825 0.04105 -1.01602 C 2.67859 1.50083 -1.0151 C 3.82459 2.18387 -0.42862 C 4.87546 1.49374 0.07645 C 4.875 0.04572 0.07576 H 3.80579 -1.73302 -0.43107 H 3.80731 3.27363 -0.42858 H 5.7424 2.00107 0.49846 H 5.74159 -0.46256 0.49736 C 1.53692 -0.64173 -1.36209 H 0.84468 -0.32011 -2.13446 H 1.42023 -1.69422 -1.13033 C 1.53749 2.18459 -1.35993 H 1.4215 3.23686 -1.12677 H 0.84476 1.86447 -2.13246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.211480 0.770393 0.000000 2 8 0 -1.103353 0.770569 -0.551262 3 8 0 0.600039 0.768506 1.369884 4 6 0 3.823756 -0.643271 -0.430073 5 6 0 2.678252 0.041052 -1.016016 6 6 0 2.678591 1.500827 -1.015098 7 6 0 3.824594 2.183871 -0.428620 8 6 0 4.875455 1.493737 0.076448 9 6 0 4.875000 0.045725 0.075755 10 1 0 3.805789 -1.733015 -0.431067 11 1 0 3.807310 3.273626 -0.428579 12 1 0 5.742403 2.001075 0.498458 13 1 0 5.741592 -0.462563 0.497356 14 6 0 1.536916 -0.641730 -1.362089 15 1 0 0.844683 -0.320111 -2.134463 16 1 0 1.420232 -1.694221 -1.130329 17 6 0 1.537486 2.184586 -1.359928 18 1 0 1.421499 3.236861 -1.126767 19 1 0 0.844760 1.864474 -2.132465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425719 0.000000 3 O 1.423926 2.567557 0.000000 4 C 3.902813 5.127381 3.952886 0.000000 5 C 2.765717 3.879269 3.246641 1.457329 0.000000 6 C 2.765971 3.879629 3.247278 2.500163 1.459775 7 C 3.903361 5.128072 3.954191 2.827142 2.500161 8 C 4.720353 6.055009 4.525276 2.435044 2.851574 9 C 4.720095 6.054689 4.524652 1.354877 2.453098 10 H 4.401355 5.511992 4.447231 1.089893 2.181930 11 H 4.402255 5.513162 4.449346 3.916932 3.474103 12 H 5.688071 7.034233 5.359339 3.396460 3.940094 13 H 5.687678 7.033739 5.358396 2.137960 3.453690 14 C 2.367733 3.102104 3.214060 2.469472 1.374265 15 H 2.479128 2.736960 3.677688 3.447355 2.177920 16 H 2.968678 3.574771 3.603999 2.715103 2.146358 17 C 2.368045 3.102808 3.214959 3.753457 2.452419 18 H 2.969379 3.576126 3.605668 4.616454 3.435824 19 H 2.479005 2.737147 3.677973 4.249864 2.816562 6 7 8 9 10 6 C 0.000000 7 C 1.457336 0.000000 8 C 2.453107 1.354875 0.000000 9 C 2.851578 2.435039 1.448012 0.000000 10 H 3.474104 3.916932 3.437104 2.136351 0.000000 11 H 2.181932 1.089892 2.136350 3.437100 5.006642 12 H 3.453700 2.137961 1.089533 2.180472 4.307890 13 H 3.940101 3.396458 2.180474 1.089535 2.494664 14 C 2.452422 3.753512 4.216094 3.699026 2.684304 15 H 2.816383 4.249670 4.942195 4.611112 3.696756 16 H 3.435852 4.616595 4.853654 4.051848 2.486233 17 C 1.374247 2.469453 3.698984 4.216030 4.621210 18 H 2.146291 2.714970 4.051669 4.853460 5.555943 19 H 2.178000 3.447392 4.611209 4.942360 4.960280 11 12 13 14 15 11 H 0.000000 12 H 2.494668 0.000000 13 H 4.307889 2.463638 0.000000 14 C 4.621271 5.303977 4.600971 0.000000 15 H 4.960055 6.025599 5.561158 1.085904 0.000000 16 H 5.556087 5.915177 4.779173 1.084004 1.796586 17 C 2.684310 4.600935 5.303905 2.826317 2.711713 18 H 2.486144 4.778989 5.914957 3.887437 3.741686 19 H 3.696707 5.561234 6.025780 2.711755 2.184586 16 17 18 19 16 H 0.000000 17 C 3.887365 0.000000 18 H 4.931083 1.084020 0.000000 19 H 3.741625 1.085889 1.796525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0054136 0.7010808 0.6545964 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.399639981781 1.455831293363 0.000000000000 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 O2 Shell 2 SP 6 bf 10 - 13 -2.085034298699 1.456163885163 -1.041734207467 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 O3 Shell 3 SP 6 bf 14 - 17 1.133910078249 1.452265380151 2.588705593822 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 C4 Shell 4 SP 6 bf 18 - 21 7.225852338177 -1.215606510556 -0.812720187149 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 22 - 25 5.061163494052 0.077576545878 -1.919991986630 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 26 - 29 5.061804111211 2.836151511512 -1.918257218040 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 C7 Shell 7 SP 6 bf 30 - 33 7.227435928676 4.126917608222 -0.809974415077 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 C8 Shell 8 SP 6 bf 34 - 37 9.213275422407 2.822753353229 0.144465783407 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 C9 Shell 9 SP 6 bf 38 - 41 9.212415597016 0.086407236097 0.143156203197 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 H10 Shell 10 S 6 bf 42 - 42 7.191899628747 -3.274924225512 -0.814598574925 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 H11 Shell 11 S 6 bf 43 - 43 7.194773902196 6.186256110165 -0.809896936306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 10.851569713860 3.781483230035 0.941949108746 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 45 - 45 10.850037145966 -0.874117880535 0.939866630547 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 C14 Shell 14 SP 6 bf 46 - 49 2.904351028449 -1.212694442585 -2.573975178616 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 H15 Shell 15 S 6 bf 50 - 50 1.596220238303 -0.604922613453 -4.033550510777 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 H16 Shell 16 S 6 bf 51 - 51 2.683850224359 -3.201614189912 -2.136012250058 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 C17 Shell 17 SP 6 bf 52 - 55 2.905428172344 4.128268762407 -2.569891480443 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 H18 Shell 18 S 6 bf 56 - 56 2.686244507369 6.116780328890 -2.129281045573 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.596365747215 3.523344750557 -4.029774837964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7113728930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400178614092E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03169 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78219 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03169 -0.99733 1 1 S 1S 0.63389 -0.02780 -0.00745 -0.02249 0.00002 2 1PX -0.15144 0.12066 0.30228 -0.09631 -0.00002 3 1PY -0.00032 0.00000 -0.00039 -0.00007 0.04854 4 1PZ 0.14316 0.00125 0.36674 0.07494 0.00009 5 1D 0 0.04157 0.00554 0.07700 0.00422 0.00000 6 1D+1 0.07305 -0.01519 -0.00935 0.01606 0.00001 7 1D-1 -0.00015 0.00000 -0.00014 -0.00002 -0.00367 8 1D+2 0.05201 -0.01258 -0.04377 0.00717 0.00000 9 1D-2 -0.00006 0.00000 -0.00003 -0.00001 0.00448 10 2 O 1S 0.42848 -0.15815 -0.57021 0.08791 0.00002 11 1PX 0.22780 -0.04857 -0.17945 0.00869 0.00000 12 1PY -0.00008 0.00001 -0.00002 -0.00002 0.01147 13 1PZ 0.12380 -0.03187 -0.04362 0.03047 0.00002 14 3 O 1S 0.44564 0.02113 0.58786 0.06683 0.00007 15 1PX -0.09688 0.01914 -0.02869 -0.02637 -0.00002 16 1PY 0.00032 0.00001 0.00027 0.00002 0.01148 17 1PZ -0.24615 -0.00867 -0.18224 -0.00623 0.00000 18 4 C 1S 0.01807 0.32673 -0.04884 0.17470 -0.38234 19 1PX -0.00966 -0.01725 -0.00023 0.15220 0.03733 20 1PY 0.00713 0.11652 -0.01659 0.06348 -0.00334 21 1PZ -0.00276 -0.00806 0.00170 0.06947 0.01753 22 5 C 1S 0.06071 0.41308 -0.05944 -0.25021 -0.30074 23 1PX -0.02545 0.02946 -0.00343 0.18557 -0.00022 24 1PY 0.01003 0.06034 -0.00581 -0.02717 0.20440 25 1PZ 0.00350 0.03336 0.00419 0.06583 -0.01883 26 6 C 1S 0.06067 0.41308 -0.05947 -0.25023 0.30070 27 1PX -0.02543 0.02943 -0.00342 0.18560 0.00032 28 1PY -0.01005 -0.06039 0.00578 0.02699 0.20440 29 1PZ 0.00348 0.03328 0.00419 0.06583 0.01910 30 7 C 1S 0.01806 0.32673 -0.04886 0.17469 0.38235 31 1PX -0.00965 -0.01732 -0.00021 0.15217 -0.03733 32 1PY -0.00713 -0.11649 0.01658 -0.06364 -0.00329 33 1PZ -0.00276 -0.00817 0.00172 0.06940 -0.01751 34 8 C 1S 0.00848 0.29616 -0.04766 0.38779 0.17282 35 1PX -0.00569 -0.09898 0.01412 -0.03800 -0.07629 36 1PY -0.00161 -0.04471 0.00719 -0.06441 0.11995 37 1PZ -0.00227 -0.04787 0.00736 -0.01987 -0.03662 38 9 C 1S 0.00848 0.29616 -0.04766 0.38779 -0.17281 39 1PX -0.00570 -0.09895 0.01411 -0.03796 0.07636 40 1PY 0.00162 0.04482 -0.00721 0.06445 0.11987 41 1PZ -0.00227 -0.04783 0.00736 -0.01981 0.03675 42 10 H 1S 0.00609 0.09960 -0.01533 0.04587 -0.17473 43 11 H 1S 0.00608 0.09960 -0.01534 0.04586 0.17474 44 12 H 1S 0.00150 0.08381 -0.01412 0.14412 0.06975 45 13 H 1S 0.00150 0.08381 -0.01412 0.14412 -0.06974 46 14 C 1S 0.06756 0.19939 -0.05036 -0.31636 -0.30272 47 1PX -0.00851 0.08855 0.00026 -0.05478 -0.09978 48 1PY 0.02724 0.06517 -0.01342 -0.07967 0.00188 49 1PZ 0.01852 0.02938 0.00669 -0.00875 -0.03428 50 15 H 1S 0.03847 0.06967 -0.03630 -0.14304 -0.09384 51 16 H 1S 0.02311 0.06507 -0.01684 -0.10626 -0.14076 52 17 C 1S 0.06748 0.19941 -0.05039 -0.31640 0.30272 53 1PX -0.00850 0.08853 0.00025 -0.05475 0.09979 54 1PY -0.02725 -0.06524 0.01341 0.07970 0.00181 55 1PZ 0.01844 0.02927 0.00670 -0.00862 0.03424 56 18 H 1S 0.02307 0.06509 -0.01685 -0.10628 0.14078 57 19 H 1S 0.03845 0.06967 -0.03631 -0.14305 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85898 -0.78219 -0.73673 -0.73125 1 1 S 1S 0.00002 0.09482 -0.00699 -0.00002 0.50446 2 1PX -0.00002 0.08012 0.00408 0.00000 0.06772 3 1PY 0.06999 0.00005 0.00002 -0.09166 0.00013 4 1PZ 0.00009 -0.07204 0.00410 -0.00010 -0.05750 5 1D 0 0.00000 0.00158 -0.00217 0.00001 -0.00671 6 1D+1 0.00001 -0.01225 0.00061 -0.00001 -0.00939 7 1D-1 -0.00592 0.00001 0.00000 0.00686 0.00003 8 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 9 1D-2 0.00545 0.00001 0.00000 -0.00141 0.00001 10 2 O 1S 0.00003 -0.12091 0.02815 -0.00002 -0.49635 11 1PX 0.00000 0.02794 -0.00615 0.00001 0.26848 12 1PY 0.02048 0.00001 0.00001 -0.04508 0.00000 13 1PZ 0.00003 -0.02672 0.00337 -0.00005 0.09328 14 3 O 1S 0.00005 -0.06141 -0.00522 -0.00001 -0.49782 15 1PX -0.00001 0.01719 0.00462 0.00000 -0.05767 16 1PY 0.01826 0.00001 0.00002 -0.03526 0.00040 17 1PZ 0.00002 -0.02297 -0.00205 -0.00004 -0.28198 18 4 C 1S 0.28200 -0.18678 -0.29080 -0.12658 0.03964 19 1PX 0.16703 0.14968 -0.01799 0.26165 0.01088 20 1PY 0.01290 -0.01763 0.19786 0.01157 0.01228 21 1PZ 0.07697 0.07985 -0.01338 0.13107 0.01558 22 5 C 1S -0.13122 -0.19808 0.20634 -0.21134 -0.02956 23 1PX 0.15858 -0.21372 -0.04178 -0.13354 0.03358 24 1PY 0.08658 -0.07066 0.31048 0.12610 0.04753 25 1PZ 0.05872 -0.08263 -0.03343 -0.06267 0.05932 26 6 C 1S 0.13119 -0.19810 0.20639 0.21133 -0.02953 27 1PX -0.15857 -0.21369 -0.04194 0.13362 0.03357 28 1PY 0.08676 0.07086 -0.31039 0.12600 -0.04760 29 1PZ -0.05855 -0.08249 -0.03381 0.06275 0.05923 30 7 C 1S -0.28201 -0.18677 -0.29079 0.12660 0.03965 31 1PX -0.16703 0.14971 -0.01813 -0.26164 0.01086 32 1PY 0.01308 0.01746 -0.19784 0.01190 -0.01230 33 1PZ -0.07692 0.07987 -0.01360 -0.13103 0.01554 34 8 C 1S -0.28036 0.29490 0.10222 -0.24443 -0.03387 35 1PX 0.06401 0.15309 0.10908 -0.06762 -0.05678 36 1PY -0.18577 -0.11622 -0.20269 -0.15079 0.03128 37 1PZ 0.03178 0.07633 0.05050 -0.03391 -0.02282 38 9 C 1S 0.28039 0.29487 0.10224 0.24443 -0.03385 39 1PX -0.06412 0.15316 0.10920 0.06753 -0.05680 40 1PY -0.18569 0.11606 0.20256 -0.15088 -0.03124 41 1PZ -0.03196 0.07645 0.05070 0.03378 -0.02285 42 10 H 1S 0.11675 -0.07303 -0.24978 -0.06684 0.00923 43 11 H 1S -0.11675 -0.07302 -0.24978 0.06688 0.00924 44 12 H 1S -0.13796 0.18817 0.05357 -0.19399 -0.04001 45 13 H 1S 0.13797 0.18815 0.05359 0.19400 -0.04000 46 14 C 1S -0.35977 0.28079 -0.16837 0.24340 -0.08836 47 1PX -0.03078 -0.10642 0.06145 -0.20058 -0.06998 48 1PY 0.00315 -0.00998 0.17409 -0.06872 0.05499 49 1PZ -0.00223 -0.04933 0.01194 -0.08768 0.04786 50 15 H 1S -0.14827 0.19272 -0.08303 0.20663 -0.02089 51 16 H 1S -0.16440 0.13490 -0.18088 0.15850 -0.06272 52 17 C 1S 0.35980 0.28076 -0.16836 -0.24338 -0.08833 53 1PX 0.03078 -0.10644 0.06140 0.20059 -0.06997 54 1PY 0.00315 0.01011 -0.17416 -0.06892 -0.05504 55 1PZ 0.00222 -0.04932 0.01172 0.08753 0.04776 56 18 H 1S 0.16443 0.13488 -0.18089 -0.15848 -0.06273 57 19 H 1S 0.14829 0.19273 -0.08306 -0.20665 -0.02085 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61990 -0.60120 -0.55496 -0.55255 1 1 S 1S 0.02247 -0.01771 0.00002 0.06090 0.00035 2 1PX -0.01034 0.08510 -0.00005 0.34060 0.00159 3 1PY -0.00003 0.00015 0.07814 -0.00295 0.57666 4 1PZ 0.05241 -0.11609 0.00013 -0.06268 0.00065 5 1D 0 -0.00615 0.00692 0.00000 0.01578 0.00019 6 1D+1 -0.00178 0.00397 -0.00001 0.03649 0.00013 7 1D-1 0.00000 0.00000 -0.00012 -0.00018 0.03165 8 1D+2 0.00764 -0.00209 0.00001 -0.01324 0.00001 9 1D-2 0.00000 -0.00001 -0.00735 0.00012 -0.03647 10 2 O 1S 0.00105 0.04716 -0.00001 0.25078 0.00142 11 1PX -0.01098 -0.00066 -0.00002 -0.22712 -0.00163 12 1PY -0.00002 0.00012 0.06705 -0.00254 0.52586 13 1PZ 0.05005 -0.11847 0.00012 -0.28891 -0.00076 14 3 O 1S -0.07532 0.11336 -0.00002 -0.08097 -0.00057 15 1PX -0.02535 0.09340 -0.00004 0.27949 0.00120 16 1PY 0.00010 -0.00009 0.05240 -0.00241 0.52309 17 1PZ -0.05546 0.07530 0.00005 -0.23661 -0.00070 18 4 C 1S 0.01675 0.07894 -0.18147 -0.00933 -0.01532 19 1PX -0.04768 0.24746 0.02731 0.03373 0.01297 20 1PY -0.28503 -0.10205 0.21379 0.04506 -0.11415 21 1PZ -0.01014 0.10533 0.01312 0.17787 -0.01026 22 5 C 1S 0.09116 -0.03618 0.20625 -0.06011 -0.03564 23 1PX -0.15952 -0.11662 -0.15306 -0.21493 -0.01808 24 1PY -0.08580 0.24205 -0.08103 -0.06344 -0.00590 25 1PZ -0.04438 -0.09954 -0.06042 0.19828 -0.05919 26 6 C 1S 0.09118 -0.03623 -0.20620 -0.06051 0.03498 27 1PX -0.15952 -0.11670 0.15317 -0.21495 0.01559 28 1PY 0.08594 -0.24189 -0.08111 0.06331 -0.00513 29 1PZ -0.04429 -0.09983 0.06018 0.19778 0.06083 30 7 C 1S 0.01671 0.07900 0.18144 -0.00936 0.01520 31 1PX -0.04749 0.24753 -0.02729 0.03392 -0.01236 32 1PY 0.28505 0.10185 0.21385 -0.04419 -0.11470 33 1PZ -0.00984 0.10536 -0.01304 0.17772 0.01204 34 8 C 1S 0.03381 -0.02863 -0.19131 0.01645 0.00976 35 1PX 0.29625 -0.09757 -0.13508 -0.17968 -0.05722 36 1PY 0.14637 0.28811 -0.08704 -0.01943 -0.00565 37 1PZ 0.15061 -0.05447 -0.06547 0.03368 -0.02081 38 9 C 1S 0.03377 -0.02856 0.19132 0.01663 -0.00953 39 1PX 0.29612 -0.09771 0.13517 -0.18001 0.05503 40 1PY -0.14668 -0.28803 -0.08710 0.01951 -0.00549 41 1PZ 0.15047 -0.05472 0.06543 0.03359 0.02094 42 10 H 1S 0.19062 0.09611 -0.24196 -0.03828 0.07524 43 11 H 1S 0.19060 0.09619 0.24197 -0.03753 -0.07572 44 12 H 1S 0.25360 0.00757 -0.21495 -0.09178 -0.03452 45 13 H 1S 0.25356 0.00765 0.21502 -0.09190 0.03335 46 14 C 1S -0.08112 -0.04423 -0.01269 0.00085 0.04284 47 1PX 0.23815 -0.12624 0.26938 0.04881 0.05489 48 1PY 0.09832 0.28307 0.21961 0.04013 -0.10438 49 1PZ 0.12298 -0.14849 0.07499 0.26655 -0.07854 50 15 H 1S -0.18428 0.16300 -0.11143 -0.14607 0.00752 51 16 H 1S -0.09785 -0.20746 -0.16447 0.00617 0.07730 52 17 C 1S -0.08110 -0.04420 0.01268 0.00133 -0.04266 53 1PX 0.23818 -0.12652 -0.26924 0.04929 -0.05401 54 1PY -0.09863 -0.28276 0.21993 -0.03950 -0.10493 55 1PZ 0.12279 -0.14888 -0.07468 0.26545 0.08096 56 18 H 1S -0.09785 -0.20743 0.16451 0.00692 -0.07726 57 19 H 1S -0.18432 0.16305 0.11143 -0.14580 -0.00904 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 1 1 S 1S -0.07988 0.00011 -0.00591 0.00007 0.03610 2 1PX -0.13707 0.00015 -0.19352 0.00016 0.12170 3 1PY -0.00079 0.11507 0.00013 0.03332 -0.00004 4 1PZ 0.35739 -0.00024 -0.17325 -0.00007 -0.03173 5 1D 0 0.01775 0.00001 -0.05812 0.00005 0.03504 6 1D+1 -0.07116 0.00008 -0.00335 0.00006 0.03543 7 1D-1 -0.00007 0.01124 0.00009 0.01416 -0.00007 8 1D+2 -0.01183 0.00004 0.03436 0.00002 -0.00833 9 1D-2 0.00011 -0.00574 0.00003 -0.00168 -0.00004 10 2 O 1S 0.08179 -0.00006 -0.23881 0.00005 0.06655 11 1PX -0.32893 0.00031 0.39131 0.00004 -0.04156 12 1PY -0.00080 0.10462 -0.00001 0.01953 0.00007 13 1PZ 0.30010 -0.00023 0.13835 -0.00023 -0.18713 14 3 O 1S -0.23868 0.00026 0.22807 0.00002 -0.03848 15 1PX -0.35543 0.00041 0.00620 0.00022 0.10517 16 1PY 0.00002 0.12194 -0.00069 0.05768 0.00014 17 1PZ -0.23610 0.00042 0.42068 0.00000 -0.15286 18 4 C 1S -0.02024 0.05665 -0.01018 0.06310 0.04856 19 1PX 0.20081 0.02367 0.08493 0.07417 -0.08896 20 1PY 0.04839 0.44859 0.03065 -0.09141 -0.09187 21 1PZ 0.03043 -0.00922 0.08721 -0.00101 -0.17910 22 5 C 1S -0.00985 0.04514 -0.03330 0.02225 -0.05429 23 1PX -0.14087 0.18392 -0.21307 -0.08025 0.03407 24 1PY -0.03823 0.01166 -0.16572 0.02765 -0.26630 25 1PZ -0.19186 0.05729 -0.03134 -0.10877 -0.14967 26 6 C 1S -0.01001 -0.04519 -0.03334 -0.02228 -0.05424 27 1PX -0.14121 -0.18391 -0.21290 0.08039 0.03423 28 1PY 0.03858 0.01192 0.16583 0.02745 0.26649 29 1PZ -0.19189 -0.05686 -0.03100 0.10898 -0.14941 30 7 C 1S -0.02042 -0.05663 -0.01014 -0.06308 0.04854 31 1PX 0.20072 -0.02366 0.08494 -0.07439 -0.08897 32 1PY -0.04764 0.44863 -0.03103 -0.09134 0.09204 33 1PZ 0.03039 0.00972 0.08723 0.00097 -0.17904 34 8 C 1S 0.02479 -0.03355 0.03441 0.05285 0.02401 35 1PX -0.15343 0.24591 -0.18166 0.08169 0.02142 36 1PY 0.04261 0.02347 -0.07899 0.01498 -0.33744 37 1PZ -0.12608 0.12679 -0.04858 0.05512 -0.11587 38 9 C 1S 0.02481 0.03354 0.03440 -0.05288 0.02398 39 1PX -0.15402 -0.24582 -0.18143 -0.08160 0.02159 40 1PY -0.04232 0.02392 0.07914 0.01510 0.33754 41 1PZ -0.12643 -0.12663 -0.04845 -0.05499 -0.11556 42 10 H 1S -0.04930 -0.29411 -0.03135 0.09088 0.09255 43 11 H 1S -0.04874 0.29416 -0.03150 -0.09086 0.09250 44 12 H 1S -0.09826 0.16704 -0.12987 0.09930 -0.12599 45 13 H 1S -0.09867 -0.16702 -0.12975 -0.09923 -0.12604 46 14 C 1S 0.05297 0.02348 0.01192 0.03741 -0.03083 47 1PX 0.18496 -0.12702 0.20300 -0.07018 0.06671 48 1PY 0.01392 -0.05509 0.09444 0.42056 0.23925 49 1PZ -0.05437 -0.10486 0.11689 -0.28098 -0.17037 50 15 H 1S -0.04704 0.10684 -0.12564 0.26481 0.10442 51 16 H 1S -0.00581 0.03565 -0.06113 -0.31145 -0.21910 52 17 C 1S 0.05299 -0.02355 0.01193 -0.03746 -0.03080 53 1PX 0.18530 0.12685 0.20292 0.07032 0.06654 54 1PY -0.01355 -0.05536 -0.09448 0.42014 -0.23908 55 1PZ -0.05417 0.10499 0.11674 0.28156 -0.17085 56 18 H 1S -0.00550 -0.03568 -0.06096 0.31146 -0.21914 57 19 H 1S -0.04742 -0.10688 -0.12568 -0.26475 0.10448 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43166 1 1 S 1S -0.04486 0.00001 0.00819 0.00000 0.00139 2 1PX -0.10892 0.00004 0.00854 0.00002 0.05766 3 1PY -0.00011 -0.00718 0.00002 0.00352 -0.00006 4 1PZ 0.10279 -0.00004 0.00287 0.00003 0.05931 5 1D 0 -0.01205 0.00004 -0.03743 0.00033 -0.16676 6 1D+1 -0.09911 0.00008 -0.00908 0.00013 0.02145 7 1D-1 0.00003 0.00736 0.00007 0.15294 0.00025 8 1D+2 -0.01612 0.00001 0.01236 0.00014 0.09580 9 1D-2 0.00012 0.01769 0.00001 0.13474 0.00001 10 2 O 1S -0.00365 0.00000 -0.00151 0.00000 0.00019 11 1PX -0.17233 0.00012 -0.02590 0.00030 -0.12492 12 1PY -0.00033 -0.07666 -0.00011 -0.68968 -0.00082 13 1PZ 0.24051 -0.00025 0.12192 -0.00077 0.67305 14 3 O 1S -0.01530 -0.00001 0.00789 0.00000 0.00273 15 1PX -0.28577 0.00009 0.09009 -0.00008 0.67392 16 1PY -0.00013 0.01629 0.00000 0.69065 0.00013 17 1PZ 0.10525 -0.00008 0.03737 0.00105 -0.03312 18 4 C 1S 0.03689 -0.00582 -0.01247 -0.00290 0.00777 19 1PX -0.22185 -0.27658 0.10187 0.01602 -0.02187 20 1PY -0.09074 0.03152 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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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412769 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824273 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834096 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412566 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834127 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824296 Mulliken charges: 1 1 S 1.340512 2 O -0.672920 3 O -0.643925 4 C -0.172197 5 C 0.051301 6 C 0.051096 7 C -0.172134 8 C -0.125553 9 C -0.125481 10 H 0.155494 11 H 0.155477 12 H 0.150229 13 H 0.150226 14 C -0.412769 15 H 0.175727 16 H 0.165904 17 C -0.412566 18 H 0.165873 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340512 2 O -0.672920 3 O -0.643925 4 C -0.016703 5 C 0.051301 6 C 0.051096 7 C -0.016657 8 C 0.024677 9 C 0.024745 14 C -0.071138 17 C -0.070988 APT charges: 1 1 S 1.340512 2 O -0.672920 3 O -0.643925 4 C -0.172197 5 C 0.051301 6 C 0.051096 7 C -0.172134 8 C -0.125553 9 C -0.125481 10 H 0.155494 11 H 0.155477 12 H 0.150229 13 H 0.150226 14 C -0.412769 15 H 0.175727 16 H 0.165904 17 C -0.412566 18 H 0.165873 19 H 0.175704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.340512 2 O -0.672920 3 O -0.643925 4 C -0.016703 5 C 0.051301 6 C 0.051096 7 C -0.016657 8 C 0.024677 9 C 0.024745 14 C -0.071138 17 C -0.070988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0049 Z= -1.9526 Tot= 3.7684 N-N= 3.377113728930D+02 E-N=-6.035213127640D+02 KE=-3.434132967688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179100 -0.911289 2 O -1.109532 -1.101057 3 O -1.091794 -0.871245 4 O -1.031690 -1.024901 5 O -0.997335 -1.002866 6 O -0.910154 -0.910255 7 O -0.858977 -0.859476 8 O -0.782189 -0.777063 9 O -0.736733 -0.735601 10 O -0.731252 -0.607870 11 O -0.640873 -0.624415 12 O -0.619895 -0.575835 13 O -0.601202 -0.606863 14 O -0.554964 -0.472110 15 O -0.552549 -0.403039 16 O -0.541598 -0.426829 17 O -0.537173 -0.519973 18 O -0.532722 -0.426702 19 O -0.521919 -0.533816 20 O -0.512261 -0.481290 21 O -0.481906 -0.442139 22 O -0.466794 -0.448292 23 O -0.443622 -0.438836 24 O -0.435145 -0.269252 25 O -0.431660 -0.268677 26 O -0.415222 -0.381821 27 O -0.398899 -0.404873 28 O -0.329452 -0.296667 29 O -0.329439 -0.347612 30 V -0.054835 -0.293495 31 V -0.015583 -0.176841 32 V 0.016248 -0.263524 33 V 0.027791 -0.230576 34 V 0.046749 -0.097462 35 V 0.082057 -0.238579 36 V 0.102041 -0.037337 37 V 0.130770 -0.214228 38 V 0.134060 -0.206942 39 V 0.148560 -0.229262 40 V 0.159650 -0.196019 41 V 0.169940 -0.217919 42 V 0.175807 -0.197579 43 V 0.183572 -0.207591 44 V 0.196612 -0.235339 45 V 0.197521 -0.222738 46 V 0.201908 -0.240603 47 V 0.204241 -0.244156 48 V 0.208171 -0.268414 49 V 0.213879 -0.230416 50 V 0.215102 -0.230310 51 V 0.215317 -0.232408 52 V 0.220597 -0.224923 53 V 0.289533 -0.077387 54 V 0.292937 -0.123733 55 V 0.301225 -0.085597 56 V 0.302108 -0.106763 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434132967688D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.056 -0.021 83.331 27.272 -0.005 56.611 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004512 -0.000020859 0.000004677 2 8 -0.000003555 0.000009503 0.000000940 3 8 0.000002830 0.000010150 0.000005162 4 6 -0.000044449 -0.000014811 0.000000682 5 6 0.000046909 -0.000030230 -0.000005811 6 6 0.000049026 0.000019544 0.000003073 7 6 -0.000046656 0.000015177 0.000004835 8 6 0.000032378 -0.000030864 0.000001696 9 6 0.000032673 0.000030823 0.000002510 10 1 -0.000000991 -0.000000388 0.000002441 11 1 -0.000001040 0.000000072 0.000003487 12 1 -0.000000340 0.000000463 0.000001079 13 1 -0.000000399 -0.000000298 0.000001312 14 6 -0.000041125 -0.000015824 -0.000002895 15 1 0.000003967 -0.000005605 -0.000005381 16 1 0.000002087 -0.000001884 -0.000000656 17 6 -0.000037129 0.000042736 -0.000017140 18 1 -0.000005025 -0.000003799 0.000006077 19 1 0.000006326 -0.000003907 -0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049026 RMS 0.000019213 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 0.2443 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 16 0 -1.759063 0.000025 0.341401 2 8 0 -3.080139 0.000209 -0.199262 3 8 0 -1.379801 -0.001847 1.716115 4 6 0 1.843757 -1.412957 -0.081136 5 6 0 0.701605 -0.726518 -0.663820 6 6 0 0.701940 0.727660 -0.662905 7 6 0 1.844591 1.412827 -0.079680 8 6 0 2.897061 0.722186 0.426450 9 6 0 2.896608 -0.723455 0.425758 10 1 0 1.826066 -2.502569 -0.081979 11 1 0 1.827581 2.502449 -0.079486 12 1 0 3.763162 1.231117 0.848206 13 1 0 3.762352 -1.233335 0.847105 14 6 0 -0.454188 -1.403414 -0.999161 15 1 0 -1.125852 -1.093445 -1.795153 16 1 0 -0.572755 -2.454269 -0.760125 17 6 0 -0.453619 1.405522 -0.997015 18 1 0 -0.571504 2.456146 -0.756559 19 1 0 -1.125773 1.097080 -1.793167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427431 0.000000 3 O 1.426072 2.561215 0.000000 4 C 3.892989 5.124036 3.951287 0.000000 5 C 2.755579 3.878857 3.243684 1.454383 0.000000 6 C 2.755834 3.879211 3.244312 2.494883 1.454177 7 C 3.893538 5.124720 3.952579 2.825785 2.494881 8 C 4.712562 6.053073 4.525374 2.434323 2.847360 9 C 4.712304 6.052755 4.524755 1.356780 2.450557 10 H 4.392651 5.508948 4.445710 1.089756 2.181126 11 H 4.393550 5.510106 4.447806 3.915440 3.469221 12 H 5.680440 7.031578 5.359434 3.396899 3.935948 13 H 5.680047 7.031088 5.358495 2.138902 3.450787 14 C 2.338685 3.083118 3.192784 2.474552 1.380760 15 H 2.482236 2.749943 3.685794 3.443620 2.180401 16 H 2.940110 3.553309 3.577354 2.717515 2.149045 17 C 2.339008 3.083816 3.193677 3.749746 2.447683 18 H 2.940806 3.554639 3.578993 4.610818 3.429104 19 H 2.482129 2.750129 3.686086 4.248464 2.817844 6 7 8 9 10 6 C 0.000000 7 C 1.454392 0.000000 8 C 2.450567 1.356778 0.000000 9 C 2.847365 2.434319 1.445641 0.000000 10 H 3.469224 3.915441 3.435778 2.137546 0.000000 11 H 2.181129 1.089755 2.137545 3.435775 5.005019 12 H 3.450798 2.138903 1.089505 2.179387 4.307899 13 H 3.935956 3.396897 2.179389 1.089506 2.494665 14 C 2.447687 3.749805 4.216800 3.704129 2.692383 15 H 2.817664 4.248267 4.941241 4.609721 3.692482 16 H 3.429136 4.610965 4.851541 4.054444 2.493303 17 C 1.380740 2.474535 3.704087 4.216734 4.615997 18 H 2.148976 2.717387 4.054266 4.851344 5.549077 19 H 2.180482 3.443660 4.609820 4.941409 4.959737 11 12 13 14 15 11 H 0.000000 12 H 2.494669 0.000000 13 H 4.307899 2.464452 0.000000 14 C 4.616063 5.304673 4.606173 0.000000 15 H 4.959510 6.024400 5.558384 1.086654 0.000000 16 H 5.549229 5.913457 4.781947 1.084202 1.796954 17 C 2.692394 4.606137 5.304597 2.808936 2.708091 18 H 2.493227 4.781767 5.913232 3.868956 3.739729 19 H 3.692434 5.558463 6.024586 2.708125 2.190526 16 17 18 19 16 H 0.000000 17 C 3.868888 0.000000 18 H 4.910417 1.084218 0.000000 19 H 3.739664 1.086640 1.796895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208667 0.7029339 0.6560494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0021983982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -3.739523 -1.455781 0.662116 Rot= 1.000000 0.000000 0.000001 0.000000 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) = 0.369749661274E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.91D-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 16 0.005037708 -0.000021827 -0.005393277 2 8 0.000663520 0.000011195 0.000508735 3 8 -0.000312859 0.000013865 -0.001234419 4 6 -0.000567386 0.000125213 -0.000492931 5 6 0.001095693 0.000942044 0.000633338 6 6 0.001096991 -0.000954299 0.000640871 7 6 -0.000570493 -0.000124081 -0.000488086 8 6 0.000263092 -0.000558165 -0.000001664 9 6 0.000263943 0.000558142 -0.000000345 10 1 -0.000019226 0.000016282 -0.000013112 11 1 -0.000019398 -0.000016576 -0.000011951 12 1 -0.000015364 0.000005128 -0.000003371 13 1 -0.000015407 -0.000004918 -0.000003134 14 6 -0.003598028 0.001988712 0.002774942 15 1 0.000367689 -0.000217999 -0.000133641 16 1 -0.000219294 0.000200697 0.000294030 17 6 -0.003594707 -0.001964813 0.002757511 18 1 -0.000226774 -0.000207057 0.000300836 19 1 0.000370299 0.000208457 -0.000134331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393277 RMS 0.001410931 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 = 0.000004840 at pt 43 Maximum DWI gradient std dev = 0.055327926 at pt 41 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # 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 16 0 -1.751115 -0.000013 0.332883 2 8 0 -3.078143 0.000247 -0.197646 3 8 0 -1.380821 -0.001800 1.712374 4 6 0 1.842246 -1.412206 -0.082795 5 6 0 0.704612 -0.723224 -0.661619 6 6 0 0.704940 0.724363 -0.660684 7 6 0 1.843067 1.412079 -0.081306 8 6 0 2.897706 0.720550 0.426254 9 6 0 2.897254 -0.721820 0.425561 10 1 0 1.825025 -2.501652 -0.082762 11 1 0 1.826516 2.501534 -0.080212 12 1 0 3.762509 1.231574 0.848025 13 1 0 3.761693 -1.233791 0.846933 14 6 0 -0.467335 -1.394607 -0.986963 15 1 0 -1.114964 -1.098979 -1.808335 16 1 0 -0.584616 -2.444740 -0.743461 17 6 0 -0.466754 1.396718 -0.984864 18 1 0 -0.583536 2.446540 -0.739798 19 1 0 -1.114802 1.102507 -1.806401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429149 0.000000 3 O 1.428326 2.555207 0.000000 4 C 3.883210 5.120395 3.949688 0.000000 5 C 2.746391 3.879165 3.241191 1.450498 0.000000 6 C 2.746653 3.879493 3.241776 2.488443 1.447588 7 C 3.883774 5.121046 3.950923 2.824286 2.488446 8 C 4.705259 6.051352 4.525669 2.433469 2.842114 9 C 4.704989 6.051044 4.525067 1.359448 2.447374 10 H 4.384032 5.505793 4.444009 1.089582 2.180185 11 H 4.384954 5.506896 4.446015 3.913773 3.463490 12 H 5.672938 7.028807 5.359305 3.397559 3.930775 13 H 5.672522 7.028325 5.358380 2.140211 3.447049 14 C 2.309757 3.063488 3.171874 2.480322 1.389267 15 H 2.489423 2.767072 3.697278 3.438123 2.183347 16 H 2.914778 3.534623 3.554297 2.718872 2.152307 17 C 2.310173 3.064180 3.172769 3.746367 2.443510 18 H 2.915391 3.535724 3.555724 4.604997 3.422403 19 H 2.489374 2.767270 3.697572 4.247203 2.820300 6 7 8 9 10 6 C 0.000000 7 C 1.450505 0.000000 8 C 2.447380 1.359446 0.000000 9 C 2.842114 2.433465 1.442370 0.000000 10 H 3.463490 3.913773 3.433996 2.139128 0.000000 11 H 2.180187 1.089581 2.139126 3.433991 5.003187 12 H 3.447056 2.140210 1.089459 2.177818 4.307805 13 H 3.930778 3.397556 2.177818 1.089460 2.494491 14 C 2.443506 3.746419 4.218361 3.710569 2.701489 15 H 2.820236 4.247115 4.940201 4.607649 3.686276 16 H 3.422429 4.605122 4.849109 4.056905 2.499226 17 C 1.389252 2.480307 3.710532 4.218299 4.611218 18 H 2.152283 2.718846 4.056817 4.848965 5.542334 19 H 2.183374 3.438135 4.607695 4.940285 4.960190 11 12 13 14 15 11 H 0.000000 12 H 2.494493 0.000000 13 H 4.307802 2.465365 0.000000 14 C 4.611275 5.306184 4.612343 0.000000 15 H 4.960081 6.023078 5.554314 1.086954 0.000000 16 H 5.542480 5.911481 4.783947 1.084356 1.796189 17 C 2.701500 4.612312 5.306112 2.791325 2.706803 18 H 2.499286 4.783873 5.911309 3.850844 3.740975 19 H 3.686238 5.554350 6.023178 2.706708 2.201488 16 17 18 19 16 H 0.000000 17 C 3.850840 0.000000 18 H 4.891282 1.084354 0.000000 19 H 3.740843 1.086945 1.796193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360846 0.7046364 0.6574579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2748484224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000057 -0.000002 0.000049 Rot= 1.000000 0.000000 0.000019 0.000000 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) = 0.262972728041E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.42D-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 16 0.011951616 -0.000016655 -0.012798376 2 8 0.001573121 0.000010675 0.001183715 3 8 -0.000748560 0.000016172 -0.002874691 4 6 -0.001065942 0.000387555 -0.001117915 5 6 0.002118203 0.001980083 0.001448524 6 6 0.002115885 -0.001982694 0.001448519 7 6 -0.001069352 -0.000385326 -0.001111155 8 6 0.000488524 -0.001134960 -0.000040218 9 6 0.000489910 0.001134710 -0.000040343 10 1 -0.000046972 0.000042916 -0.000037384 11 1 -0.000047518 -0.000042830 -0.000036317 12 1 -0.000035957 0.000017668 -0.000004404 13 1 -0.000035992 -0.000017640 -0.000004470 14 6 -0.008022372 0.004971293 0.006719185 15 1 0.000716996 -0.000394819 -0.000448345 16 1 -0.000537485 0.000454174 0.000727764 17 6 -0.008022898 -0.004978759 0.006706582 18 1 -0.000539012 -0.000456172 0.000727749 19 1 0.000717806 0.000394610 -0.000448423 ------------------------------------------------------------------- Cartesian Forces: Max 0.012798376 RMS 0.003299749 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 = 0.000005602 at pt 69 Maximum DWI gradient std dev = 0.025243588 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.48841 # 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 16 0 -1.743348 -0.000021 0.324561 2 8 0 -3.076104 0.000258 -0.196133 3 8 0 -1.381775 -0.001782 1.708693 4 6 0 1.840595 -1.411472 -0.084691 5 6 0 0.708020 -0.719867 -0.659128 6 6 0 0.708344 0.721001 -0.658195 7 6 0 1.841410 1.411348 -0.083193 8 6 0 2.898468 0.718669 0.426143 9 6 0 2.898019 -0.719940 0.425449 10 1 0 1.824065 -2.500741 -0.083513 11 1 0 1.825546 2.500624 -0.080946 12 1 0 3.761755 1.232040 0.848026 13 1 0 3.760939 -1.234257 0.846932 14 6 0 -0.480878 -1.385851 -0.974997 15 1 0 -1.102870 -1.105772 -1.821613 16 1 0 -0.595496 -2.435723 -0.728376 17 6 0 -0.480297 1.387948 -0.972919 18 1 0 -0.594442 2.437493 -0.724713 19 1 0 -1.102702 1.109302 -1.819689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430860 0.000000 3 O 1.430580 2.549337 0.000000 4 C 3.873541 5.116574 3.948053 0.000000 5 C 2.737705 3.879760 3.238745 1.446036 0.000000 6 C 2.737969 3.880080 3.239317 2.481600 1.440868 7 C 3.874108 5.117213 3.949268 2.822821 2.481602 8 C 4.698222 6.049698 4.525977 2.432601 2.836417 9 C 4.697951 6.049396 4.525384 1.362573 2.443850 10 H 4.375678 5.502666 4.442321 1.089395 2.179083 11 H 4.376604 5.503750 4.444294 3.912127 3.457560 12 H 5.665523 7.025943 5.359008 3.398378 3.925143 13 H 5.665102 7.025466 5.358091 2.141740 3.442837 14 C 2.281054 3.043539 3.151104 2.486470 1.398852 15 H 2.497791 2.785523 3.709399 3.431376 2.186234 16 H 2.891174 3.517201 3.532933 2.719919 2.155949 17 C 2.281493 3.044223 3.151992 3.743293 2.439968 18 H 2.891788 3.518260 3.534320 4.599300 3.416084 19 H 2.497766 2.785718 3.709700 4.245882 2.823380 6 7 8 9 10 6 C 0.000000 7 C 1.446044 0.000000 8 C 2.443857 1.362571 0.000000 9 C 2.836418 2.432597 1.438609 0.000000 10 H 3.457559 3.912128 3.432010 2.140951 0.000000 11 H 2.179086 1.089394 2.140950 3.432006 5.001366 12 H 3.442845 2.141739 1.089403 2.175968 4.307675 13 H 3.925147 3.398375 2.175969 1.089404 2.494232 14 C 2.439967 3.743349 4.220448 3.717745 2.711177 15 H 2.823321 4.245796 4.938796 4.604918 3.678842 16 H 3.416114 4.599427 4.846740 4.059541 2.504865 17 C 1.398834 2.486459 3.717709 4.220384 4.606846 18 H 2.155927 2.719907 4.059463 4.846600 5.535925 19 H 2.186261 3.431391 4.604966 4.938880 4.961117 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.307673 2.466297 0.000000 14 C 4.606909 5.308173 4.619027 0.000000 15 H 4.961012 6.021372 5.549260 1.087235 0.000000 16 H 5.536076 5.909583 4.785775 1.084523 1.794817 17 C 2.711194 4.618999 5.308098 2.773801 2.706754 18 H 2.504947 4.785716 5.909413 3.833210 3.743850 19 H 3.678810 5.549298 6.021473 2.706651 2.215075 16 17 18 19 16 H 0.000000 17 C 3.833215 0.000000 18 H 4.873218 1.084518 0.000000 19 H 3.743718 1.087222 1.794824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512009 0.7062698 0.6588233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391009178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.599450068080E-03 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 16 0.019893003 -0.000014631 -0.021330685 2 8 0.002723582 0.000011931 0.001885204 3 8 -0.001177979 0.000020438 -0.004813886 4 6 -0.001734496 0.000674742 -0.001963078 5 6 0.003441412 0.003030449 0.002542202 6 6 0.003438421 -0.003035403 0.002539539 7 6 -0.001739087 -0.000671447 -0.001956302 8 6 0.000844755 -0.001958871 -0.000068088 9 6 0.000847080 0.001958552 -0.000067682 10 1 -0.000078601 0.000073434 -0.000056036 11 1 -0.000079314 -0.000073322 -0.000054847 12 1 -0.000066580 0.000036252 0.000006681 13 1 -0.000066524 -0.000036192 0.000006484 14 6 -0.013417182 0.008536121 0.011367661 15 1 0.001155950 -0.000666021 -0.000860607 16 1 -0.000860300 0.000735789 0.001167316 17 6 -0.013418714 -0.008549930 0.011349997 18 1 -0.000861980 -0.000738140 0.001167281 19 1 0.001156554 0.000666249 -0.000861155 ------------------------------------------------------------------- Cartesian Forces: Max 0.021330685 RMS 0.005524184 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 = 0.000003310 at pt 70 Maximum DWI gradient std dev = 0.010962833 at pt 15 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73264 # 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 16 0 -1.735691 -0.000025 0.316341 2 8 0 -3.073967 0.000267 -0.194722 3 8 0 -1.382644 -0.001767 1.704967 4 6 0 1.838847 -1.410773 -0.086742 5 6 0 0.711556 -0.716764 -0.656435 6 6 0 0.711877 0.717893 -0.655505 7 6 0 1.839658 1.410653 -0.085239 8 6 0 2.899335 0.716628 0.426059 9 6 0 2.898888 -0.717899 0.425367 10 1 0 1.823155 -2.499865 -0.084145 11 1 0 1.824627 2.499750 -0.081565 12 1 0 3.760917 1.232538 0.848179 13 1 0 3.760102 -1.234754 0.847082 14 6 0 -0.494635 -1.377056 -0.963132 15 1 0 -1.090058 -1.113497 -1.834336 16 1 0 -0.605818 -2.426991 -0.714273 17 6 0 -0.494056 1.379138 -0.961071 18 1 0 -0.604783 2.428733 -0.710609 19 1 0 -1.089884 1.117035 -1.832420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432539 0.000000 3 O 1.432804 2.543500 0.000000 4 C 3.863936 5.112576 3.946330 0.000000 5 C 2.729290 3.880400 3.236219 1.441174 0.000000 6 C 2.729557 3.880712 3.236782 2.474828 1.434658 7 C 3.864505 5.113207 3.947530 2.821426 2.474829 8 C 4.691386 6.048048 4.526262 2.431756 2.830686 9 C 4.691114 6.047749 4.525676 1.366022 2.440228 10 H 4.367490 5.499517 4.440559 1.089208 2.177755 11 H 4.368418 5.500586 4.442508 3.910552 3.451864 12 H 5.658159 7.022946 5.358528 3.399342 3.919469 13 H 5.657736 7.022473 5.357617 2.143416 3.438387 14 C 2.252439 3.023314 3.130293 2.492856 1.408881 15 H 2.506407 2.804408 3.721320 3.423586 2.188758 16 H 2.868613 3.500467 3.512533 2.720823 2.159559 17 C 2.252894 3.023991 3.131174 3.740386 2.437029 18 H 2.869224 3.501494 3.513888 4.593729 3.410255 19 H 2.506405 2.804606 3.721630 4.244369 2.826827 6 7 8 9 10 6 C 0.000000 7 C 1.441182 0.000000 8 C 2.440236 1.366020 0.000000 9 C 2.830689 2.431752 1.434528 0.000000 10 H 3.451863 3.910553 3.429913 2.142944 0.000000 11 H 2.177758 1.089207 2.142942 3.429910 4.999616 12 H 3.438396 2.143416 1.089344 2.173952 4.307550 13 H 3.919473 3.399339 2.173953 1.089345 2.493884 14 C 2.437031 3.740446 4.222843 3.725374 2.721299 15 H 2.826766 4.244280 4.937004 4.601570 3.670421 16 H 3.410289 4.593859 4.844461 4.062356 2.510434 17 C 1.408862 2.492849 3.725339 4.222777 4.602731 18 H 2.159538 2.720821 4.062285 4.844321 5.529776 19 H 2.188787 3.423605 4.601622 4.937093 4.962280 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 4.307548 2.467292 0.000000 14 C 4.602799 5.310419 4.626004 0.000000 15 H 4.962172 6.019279 5.543352 1.087653 0.000000 16 H 5.529933 5.907773 4.787537 1.084738 1.792846 17 C 2.721322 4.625978 5.310340 2.756195 2.707590 18 H 2.510533 4.787488 5.907602 3.815748 3.747753 19 H 3.670391 5.543394 6.019386 2.707485 2.230533 16 17 18 19 16 H 0.000000 17 C 3.815759 0.000000 18 H 4.855726 1.084731 0.000000 19 H 3.747625 1.087639 1.792856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663192 0.7078746 0.6601592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8008242404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.247899275638E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.027778262 -0.000012244 -0.029914248 2 8 0.004045519 0.000013396 0.002489517 3 8 -0.001499099 0.000025000 -0.006947328 4 6 -0.002413535 0.000912023 -0.002885389 5 6 0.004659977 0.003721796 0.003777869 6 6 0.004656789 -0.003729469 0.003773399 7 6 -0.002419173 -0.000907579 -0.002878715 8 6 0.001250968 -0.002834609 -0.000109922 9 6 0.001254257 0.002834179 -0.000108767 10 1 -0.000105151 0.000099094 -0.000067351 11 1 -0.000106040 -0.000098969 -0.000066020 12 1 -0.000101144 0.000058486 0.000024596 13 1 -0.000101004 -0.000058389 0.000024272 14 6 -0.018875076 0.012199450 0.016080355 15 1 0.001602927 -0.000977990 -0.001204874 16 1 -0.001175793 0.001011755 0.001580355 17 6 -0.018878493 -0.012219642 0.016057375 18 1 -0.001177945 -0.001014907 0.001580427 19 1 0.001603753 0.000978619 -0.001205552 ------------------------------------------------------------------- Cartesian Forces: Max 0.029914248 RMS 0.007763508 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 = 0.000002995 at pt 13 Maximum DWI gradient std dev = 0.007481549 at pt 12 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97689 # 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 16 0 -1.728075 -0.000028 0.308118 2 8 0 -3.071682 0.000273 -0.193401 3 8 0 -1.383418 -0.001754 1.701081 4 6 0 1.837088 -1.410128 -0.088890 5 6 0 0.714935 -0.714135 -0.653579 6 6 0 0.715254 0.715258 -0.652652 7 6 0 1.837895 1.410011 -0.087382 8 6 0 2.900264 0.714531 0.425964 9 6 0 2.899820 -0.715802 0.425272 10 1 0 1.822308 -2.499052 -0.084685 11 1 0 1.823773 2.498937 -0.082093 12 1 0 3.760017 1.233080 0.848438 13 1 0 3.759203 -1.235295 0.847338 14 6 0 -0.508427 -1.368121 -0.951230 15 1 0 -1.077021 -1.121808 -1.845876 16 1 0 -0.615997 -2.418324 -0.700598 17 6 0 -0.507851 1.370188 -0.949185 18 1 0 -0.614981 2.420039 -0.696932 19 1 0 -1.076841 1.125354 -1.843966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434155 0.000000 3 O 1.434969 2.537577 0.000000 4 C 3.854398 5.108442 3.944512 0.000000 5 C 2.720865 3.880800 3.233418 1.436143 0.000000 6 C 2.721134 3.881108 3.233974 2.468523 1.429393 7 C 3.854968 5.109065 3.945699 2.820139 2.468524 8 C 4.684657 6.046314 4.526470 2.430966 2.825272 9 C 4.684386 6.046019 4.525890 1.369616 2.436728 10 H 4.359431 5.496325 4.438709 1.089032 2.176200 11 H 4.360358 5.497381 4.440636 3.909094 3.446730 12 H 5.650810 7.019783 5.357868 3.400410 3.914106 13 H 5.650387 7.019313 5.356964 2.145138 3.433938 14 C 2.223776 3.002846 3.109232 2.499367 1.418770 15 H 2.514350 2.822838 3.732198 3.414991 2.190634 16 H 2.846468 3.483855 3.492392 2.721814 2.162834 17 C 2.224242 3.003516 3.110105 3.737513 2.434541 18 H 2.847074 3.484851 3.493715 4.588304 3.404937 19 H 2.514371 2.823041 3.732522 4.242634 2.830407 6 7 8 9 10 6 C 0.000000 7 C 1.436153 0.000000 8 C 2.436736 1.369614 0.000000 9 C 2.825275 2.430962 1.430334 0.000000 10 H 3.446729 3.909095 3.427808 2.145010 0.000000 11 H 2.176204 1.089031 2.145008 3.427805 4.997990 12 H 3.433947 2.145138 1.089290 2.171900 4.307463 13 H 3.914110 3.400407 2.171901 1.089290 2.493454 14 C 2.434546 3.737577 4.225314 3.733152 2.731708 15 H 2.830344 4.242540 4.934794 4.597631 3.661243 16 H 3.404976 4.588438 4.842315 4.065357 2.516187 17 C 1.418750 2.499363 3.733118 4.225246 4.598698 18 H 2.162814 2.721821 4.065292 4.842175 5.523828 19 H 2.190665 3.415011 4.597687 4.934889 4.963512 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 4.307462 2.468375 0.000000 14 C 4.598772 5.312689 4.633051 0.000000 15 H 4.963400 6.016790 5.536727 1.088283 0.000000 16 H 5.523992 5.906078 4.789368 1.085040 1.790295 17 C 2.731738 4.633028 5.312607 2.738310 2.708885 18 H 2.516302 4.789327 5.905906 3.798181 3.752097 19 H 3.661214 5.536772 6.016902 2.708780 2.247163 16 17 18 19 16 H 0.000000 17 C 3.798199 0.000000 18 H 4.838364 1.085032 0.000000 19 H 3.751975 1.088268 1.790310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815945 0.7094932 0.6614821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0667769108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.653135149571E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.034613923 -0.000009275 -0.037552552 2 8 0.005421735 0.000014836 0.002912711 3 8 -0.001646559 0.000029378 -0.009124187 4 6 -0.002927704 0.001037593 -0.003701848 5 6 0.005340227 0.003804980 0.004959759 6 6 0.005337247 -0.003814982 0.004954413 7 6 -0.002934247 -0.001032217 -0.003695372 8 6 0.001613632 -0.003532318 -0.000196631 9 6 0.001617768 0.003531818 -0.000194873 10 1 -0.000119726 0.000112880 -0.000073130 11 1 -0.000120776 -0.000112767 -0.000071668 12 1 -0.000132796 0.000081312 0.000043173 13 1 -0.000132583 -0.000081176 0.000042720 14 6 -0.023442850 0.015507108 0.020279730 15 1 0.001952239 -0.001256364 -0.001365579 16 1 -0.001470672 0.001258841 0.001948393 17 6 -0.023448960 -0.015534118 0.020252732 18 1 -0.001473323 -0.001262789 0.001948581 19 1 0.001953426 0.001257259 -0.001366371 ------------------------------------------------------------------- Cartesian Forces: Max 0.037552552 RMS 0.009712223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005117 at pt 27 Maximum DWI gradient std dev = 0.005913529 at pt 24 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22114 # 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 16 0 -1.720455 -0.000030 0.299819 2 8 0 -3.069211 0.000280 -0.192165 3 8 0 -1.384089 -0.001741 1.696947 4 6 0 1.835391 -1.409556 -0.091082 5 6 0 0.717951 -0.712064 -0.650585 6 6 0 0.718269 0.713181 -0.649662 7 6 0 1.836195 1.409442 -0.089571 8 6 0 2.901219 0.712468 0.425824 9 6 0 2.900777 -0.713739 0.425133 10 1 0 1.821547 -2.498326 -0.085165 11 1 0 1.823005 2.498212 -0.082564 12 1 0 3.759079 1.233670 0.848763 13 1 0 3.758267 -1.235885 0.847660 14 6 0 -0.522113 -1.358998 -0.939199 15 1 0 -1.064210 -1.130402 -1.855770 16 1 0 -0.626331 -2.409574 -0.686943 17 6 0 -0.521541 1.361049 -0.937169 18 1 0 -0.625333 2.411262 -0.683275 19 1 0 -1.064022 1.133955 -1.853866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435685 0.000000 3 O 1.437050 2.531480 0.000000 4 C 3.844946 5.104212 3.942593 0.000000 5 C 2.712211 3.880745 3.230176 1.431157 0.000000 6 C 2.712482 3.881049 3.230727 2.462923 1.425246 7 C 3.845516 5.104828 3.943768 2.818998 2.462924 8 C 4.677970 6.044432 4.526556 2.430260 2.820391 9 C 4.677699 6.044141 4.525983 1.373202 2.433495 10 H 4.351491 5.493086 4.436773 1.088874 2.174478 11 H 4.352417 5.494129 4.438679 3.907797 3.442334 12 H 5.643461 7.016433 5.357036 3.401548 3.909269 13 H 5.643037 7.015968 5.356139 2.146823 3.429672 14 C 2.194990 2.982181 3.087785 2.505930 1.428140 15 H 2.520905 2.840080 3.741390 3.405839 2.191706 16 H 2.824307 3.466968 3.472001 2.723080 2.165631 17 C 2.195465 2.982842 3.088649 3.734601 2.432338 18 H 2.824906 3.467934 3.473291 4.583067 3.400095 19 H 2.520949 2.840292 3.741728 4.240690 2.833920 6 7 8 9 10 6 C 0.000000 7 C 1.431167 0.000000 8 C 2.433504 1.373201 0.000000 9 C 2.820395 2.430258 1.426208 0.000000 10 H 3.442333 3.907797 3.425784 2.147065 0.000000 11 H 2.174483 1.088872 2.147064 3.425781 4.996538 12 H 3.429681 2.146824 1.089244 2.169919 4.307441 13 H 3.909274 3.401546 2.169920 1.089245 2.492951 14 C 2.432346 3.734668 4.227702 3.740847 2.742295 15 H 2.833854 4.240591 4.932187 4.593174 3.651554 16 H 3.400138 4.583205 4.840352 4.068545 2.522324 17 C 1.428118 2.505930 3.740815 4.227632 4.594643 18 H 2.165612 2.723095 4.068485 4.840212 5.518062 19 H 2.191739 3.405861 4.593231 4.932286 4.964703 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 4.307439 2.469555 0.000000 14 C 4.594722 5.314823 4.640009 0.000000 15 H 4.964585 6.013938 5.529552 1.089141 0.000000 16 H 5.518232 5.904528 4.791373 1.085451 1.787226 17 C 2.742332 4.639988 5.314738 2.720048 2.710285 18 H 2.522454 4.791340 5.904354 3.780345 3.756426 19 H 3.651525 5.529598 6.014055 2.710184 2.264358 16 17 18 19 16 H 0.000000 17 C 3.780369 0.000000 18 H 4.820838 1.085441 0.000000 19 H 3.756313 1.089124 1.787245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971453 0.7111560 0.6628037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3418573321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 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) = -0.113714374721E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.039911337 -0.000005774 -0.043731820 2 8 0.006743238 0.000016141 0.003130729 3 8 -0.001608172 0.000033304 -0.011213271 4 6 -0.003195625 0.001033382 -0.004304262 5 6 0.005336311 0.003356559 0.005972534 6 6 0.005333740 -0.003368296 0.005967226 7 6 -0.003202886 -0.001027444 -0.004298036 8 6 0.001874383 -0.003933493 -0.000342815 9 6 0.001879189 0.003933030 -0.000340740 10 1 -0.000120452 0.000113100 -0.000076661 11 1 -0.000121643 -0.000113015 -0.000075089 12 1 -0.000156797 0.000101886 0.000057241 13 1 -0.000156515 -0.000101711 0.000056665 14 6 -0.026666984 0.018188515 0.023669842 15 1 0.002147212 -0.001457464 -0.001319413 16 1 -0.001732825 0.001464021 0.002263642 17 6 -0.026676380 -0.018222462 0.023640527 18 1 -0.001735933 -0.001468721 0.002263929 19 1 0.002148801 0.001458443 -0.001320229 ------------------------------------------------------------------- Cartesian Forces: Max 0.043731820 RMS 0.011223455 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 = 0.000005479 at pt 28 Maximum DWI gradient std dev = 0.004694593 at pt 24 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46538 # 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 16 0 -1.712814 -0.000030 0.291403 2 8 0 -3.066538 0.000286 -0.191015 3 8 0 -1.384643 -0.001728 1.692512 4 6 0 1.833800 -1.409075 -0.093281 5 6 0 0.720490 -0.710536 -0.647462 6 6 0 0.720806 0.711647 -0.646542 7 6 0 1.834599 1.408964 -0.091767 8 6 0 2.902174 0.710501 0.425613 9 6 0 2.901734 -0.711773 0.424924 10 1 0 1.820892 -2.497706 -0.085618 11 1 0 1.822342 2.497593 -0.083007 12 1 0 3.758127 1.234304 0.849114 13 1 0 3.757316 -1.236518 0.848008 14 6 0 -0.535599 -1.349692 -0.926995 15 1 0 -1.051997 -1.139054 -1.863741 16 1 0 -0.636984 -2.400676 -0.673052 17 6 0 -0.535032 1.351725 -0.924979 18 1 0 -0.636005 2.402334 -0.669382 19 1 0 -1.051800 1.142614 -1.861843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437114 0.000000 3 O 1.439029 2.525163 0.000000 4 C 3.835603 5.099917 3.940565 0.000000 5 C 2.703193 3.880102 3.226372 1.426370 0.000000 6 C 2.703467 3.880401 3.226917 2.458112 1.422184 7 C 3.836173 5.100526 3.941729 2.818039 2.458112 8 C 4.671292 6.042363 4.526489 2.429665 2.816129 9 C 4.671022 6.042075 4.525922 1.376680 2.430604 10 H 4.343685 5.489812 4.434761 1.088735 2.172678 11 H 4.344609 5.490843 4.436646 3.906698 3.438718 12 H 5.636117 7.012896 5.356042 3.402733 3.905046 13 H 5.635693 7.012434 5.355151 2.148422 3.425697 14 C 2.166083 2.961378 3.065893 2.512500 1.436808 15 H 2.525609 2.855605 3.748480 3.396361 2.191956 16 H 2.801907 3.449595 3.451063 2.724735 2.167940 17 C 2.166564 2.962028 3.066747 3.731635 2.430282 18 H 2.802495 3.450530 3.452321 4.578064 3.395662 19 H 2.525677 2.855827 3.748832 4.238586 2.837234 6 7 8 9 10 6 C 0.000000 7 C 1.426380 0.000000 8 C 2.430613 1.376679 0.000000 9 C 2.816133 2.429664 1.422274 0.000000 10 H 3.438717 3.906698 3.423904 2.149053 0.000000 11 H 2.172683 1.088733 2.149052 3.423902 4.995299 12 H 3.425707 2.148423 1.089210 2.168078 4.307494 13 H 3.905050 3.402732 2.168080 1.089210 2.492387 14 C 2.430294 3.731706 4.229920 3.748317 2.752980 15 H 2.837164 4.238482 4.929246 4.588305 3.641586 16 H 3.395711 4.578206 4.838607 4.071912 2.528961 17 C 1.436787 2.512503 3.748286 4.229848 4.590536 18 H 2.167921 2.724759 4.071857 4.838467 5.512487 19 H 2.191990 3.396382 4.588364 4.929348 4.965809 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 4.307493 2.470822 0.000000 14 C 4.590621 5.316736 4.646780 0.000000 15 H 4.965686 6.010799 5.522009 1.090198 0.000000 16 H 5.512665 5.903140 4.793617 1.085971 1.783723 17 C 2.753024 4.646763 5.316647 2.701418 2.711550 18 H 2.529107 4.793592 5.902965 3.762200 3.760448 19 H 3.641554 5.522055 6.010920 2.711456 2.281668 16 17 18 19 16 H 0.000000 17 C 3.762230 0.000000 18 H 4.803011 1.085958 0.000000 19 H 3.760345 1.090179 1.783744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130398 0.7128807 0.6641296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6288647093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 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) = -0.167807257776E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 16 0.043608183 -0.000001765 -0.048346804 2 8 0.007933018 0.000017252 0.003152637 3 8 -0.001402006 0.000036644 -0.013123961 4 6 -0.003235315 0.000916270 -0.004672973 5 6 0.004757188 0.002616985 0.006795082 6 6 0.004754989 -0.002629950 0.006790418 7 6 -0.003243127 -0.000910191 -0.004666976 8 6 0.002020523 -0.004040446 -0.000545519 9 6 0.002025779 0.004040180 -0.000543436 10 1 -0.000109412 0.000101965 -0.000080916 11 1 -0.000110716 -0.000101896 -0.000079264 12 1 -0.000171654 0.000118186 0.000063832 13 1 -0.000171284 -0.000117981 0.000063161 14 6 -0.028552045 0.020141100 0.026196939 15 1 0.002183655 -0.001573535 -0.001109284 16 1 -0.001952408 0.001620510 0.002524815 17 6 -0.028565040 -0.020181836 0.026167055 18 1 -0.001955908 -0.001625885 0.002525220 19 1 0.002185581 0.001574396 -0.001110027 ------------------------------------------------------------------- Cartesian Forces: Max 0.048346804 RMS 0.012285400 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 = 0.000004983 at pt 29 Maximum DWI gradient std dev = 0.003789124 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.70962 # 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 16 0 -1.705151 -0.000030 0.282859 2 8 0 -3.063655 0.000292 -0.189961 3 8 0 -1.385068 -0.001715 1.687742 4 6 0 1.832334 -1.408697 -0.095459 5 6 0 0.722499 -0.709483 -0.644204 6 6 0 0.722815 0.710588 -0.643285 7 6 0 1.833130 1.408588 -0.093942 8 6 0 2.903109 0.708669 0.425312 9 6 0 2.902672 -0.709940 0.424624 10 1 0 1.820357 -2.497206 -0.086073 11 1 0 1.821800 2.497093 -0.083453 12 1 0 3.757178 1.234973 0.849456 13 1 0 3.756370 -1.237185 0.848346 14 6 0 -0.548819 -1.340245 -0.914601 15 1 0 -1.040672 -1.147615 -1.869669 16 1 0 -0.648023 -2.391618 -0.658770 17 6 0 -0.548258 1.342258 -0.912599 18 1 0 -0.647064 2.393245 -0.655097 19 1 0 -1.040464 1.151180 -1.867776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438433 0.000000 3 O 1.440886 2.518616 0.000000 4 C 3.826391 5.095575 3.938410 0.000000 5 C 2.693744 3.878799 3.221917 1.421884 0.000000 6 C 2.694019 3.879095 3.222458 2.454081 1.420072 7 C 3.826959 5.096177 3.939562 2.817286 2.454081 8 C 4.664613 6.040086 4.526239 2.429197 2.812487 9 C 4.664344 6.039801 4.525678 1.379989 2.428075 10 H 4.336035 5.486516 4.432678 1.088616 2.170888 11 H 4.336957 5.487534 4.434544 3.905822 3.435846 12 H 5.628793 7.009179 5.354887 3.403951 3.901437 13 H 5.628369 7.008721 5.354004 2.149907 3.422068 14 C 2.137099 2.940501 3.043545 2.519041 1.444723 15 H 2.528213 2.869072 3.753248 3.386761 2.191460 16 H 2.779186 3.431660 3.429429 2.726834 2.169820 17 C 2.137582 2.941139 3.044386 3.728631 2.428271 18 H 2.779762 3.432563 3.430653 4.573333 3.391570 19 H 2.528304 2.869305 3.753615 4.236395 2.840288 6 7 8 9 10 6 C 0.000000 7 C 1.421894 0.000000 8 C 2.428084 1.379989 0.000000 9 C 2.812492 2.429196 1.418609 0.000000 10 H 3.435845 3.905823 3.422207 2.150938 0.000000 11 H 2.170894 1.088614 2.150938 3.422205 4.994300 12 H 3.422078 2.149908 1.089187 2.166414 4.307627 13 H 3.901441 3.403950 2.166416 1.089187 2.491774 14 C 2.428288 3.728706 4.231929 3.755475 2.763695 15 H 2.840215 4.236286 4.926068 4.583154 3.631542 16 H 3.391624 4.573479 4.837101 4.075440 2.536145 17 C 1.444702 2.519049 3.755447 4.231856 4.586389 18 H 2.169802 2.726868 4.075391 4.836960 5.507129 19 H 2.191494 3.386781 4.583213 4.926173 4.966838 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.307626 2.472158 0.000000 14 C 4.586481 5.318389 4.653306 0.000000 15 H 4.966711 6.007473 5.514276 1.091412 0.000000 16 H 5.507314 5.901923 4.796123 1.086589 1.779886 17 C 2.763749 4.653293 5.318297 2.682504 2.712549 18 H 2.536307 4.796106 5.901745 3.743788 3.764015 19 H 3.631507 5.514321 6.007597 2.712463 2.298797 16 17 18 19 16 H 0.000000 17 C 3.743822 0.000000 18 H 4.784864 1.086575 0.000000 19 H 3.763924 1.091393 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293097 0.7146766 0.6654619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9291318631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 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) = -0.225567260277E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.045832237 0.000002557 -0.051476776 2 8 0.008942501 0.000018199 0.002996006 3 8 -0.001054443 0.000039390 -0.014797294 4 6 -0.003109520 0.000718786 -0.004836123 5 6 0.003803338 0.001811393 0.007452936 6 6 0.003801293 -0.001825211 0.007449241 7 6 -0.003117777 -0.000712888 -0.004830310 8 6 0.002063618 -0.003914227 -0.000793789 9 6 0.002069187 0.003914285 -0.000791919 10 1 -0.000090351 0.000083030 -0.000087924 11 1 -0.000091748 -0.000082990 -0.000086223 12 1 -0.000177497 0.000129223 0.000061854 13 1 -0.000177053 -0.000128977 0.000061105 14 6 -0.029302200 0.021353676 0.027918581 15 1 0.002086691 -0.001617209 -0.000797902 16 1 -0.002122223 0.001725991 0.002733340 17 6 -0.029318859 -0.021400865 0.027889774 18 1 -0.002126038 -0.001731974 0.002733861 19 1 0.002088845 0.001617811 -0.000798436 ------------------------------------------------------------------- Cartesian Forces: Max 0.051476776 RMS 0.012942795 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 = 0.000004351 at pt 67 Maximum DWI gradient std dev = 0.003168510 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95387 # 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 16 0 -1.697478 -0.000030 0.274186 2 8 0 -3.060565 0.000298 -0.189019 3 8 0 -1.385344 -0.001702 1.682617 4 6 0 1.830998 -1.408430 -0.097600 5 6 0 0.723966 -0.708819 -0.640794 6 6 0 0.724281 0.709918 -0.639877 7 6 0 1.831790 1.408324 -0.096080 8 6 0 2.904014 0.706992 0.424904 9 6 0 2.903579 -0.708263 0.424216 10 1 0 1.819949 -2.496832 -0.086560 11 1 0 1.821385 2.496719 -0.083932 12 1 0 3.756251 1.235663 0.849754 13 1 0 3.755446 -1.237874 0.848640 14 6 0 -0.561732 -1.330721 -0.902016 15 1 0 -1.030444 -1.156007 -1.873549 16 1 0 -0.659456 -2.382424 -0.643991 17 6 0 -0.561180 1.332711 -0.900026 18 1 0 -0.658518 2.384019 -0.640316 19 1 0 -1.030225 1.159575 -1.871658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439640 0.000000 3 O 1.442604 2.511850 0.000000 4 C 3.817324 5.091194 3.936103 0.000000 5 C 2.683834 3.876806 3.216744 1.417757 0.000000 6 C 2.684111 3.877098 3.217281 2.450772 1.418737 7 C 3.817891 5.091788 3.937244 2.816754 2.450772 8 C 4.657932 6.037592 4.525780 2.428864 2.809420 9 C 4.657664 6.037311 4.525225 1.383096 2.425894 10 H 4.328563 5.483208 4.430527 1.088515 2.169181 11 H 4.329481 5.484213 4.432371 3.905185 3.433643 12 H 5.621510 7.005295 5.353572 3.405188 3.898397 13 H 5.621088 7.004841 5.352696 2.151269 3.418798 14 C 2.108106 2.919613 3.020754 2.525526 1.451901 15 H 2.528633 2.880290 3.755621 3.377212 2.190346 16 H 2.756147 3.413164 3.407031 2.729390 2.171364 17 C 2.108589 2.920236 3.021581 3.725621 2.426241 18 H 2.756709 3.414034 3.408219 4.568905 3.387759 19 H 2.528746 2.880534 3.756001 4.234209 2.843081 6 7 8 9 10 6 C 0.000000 7 C 1.417767 0.000000 8 C 2.425903 1.383096 0.000000 9 C 2.809426 2.428864 1.415256 0.000000 10 H 3.433642 3.905186 3.420714 2.152702 0.000000 11 H 2.169187 1.088513 2.152701 3.420712 4.993553 12 H 3.418809 2.151271 1.089173 2.164944 4.307838 13 H 3.898402 3.405188 2.164946 1.089173 2.491129 14 C 2.426263 3.725700 4.233720 3.762277 2.774381 15 H 2.843005 4.234096 4.922764 4.577853 3.621585 16 H 3.387820 4.569057 4.835840 4.079105 2.543868 17 C 1.451881 2.525540 3.762251 4.233645 4.582238 18 H 2.171347 2.729433 4.079062 4.835698 5.502014 19 H 2.190380 3.377230 4.577910 4.922872 4.967834 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 4.307837 2.473537 0.000000 14 C 4.582336 5.319774 4.659553 0.000000 15 H 4.967702 6.004075 5.506519 1.092745 0.000000 16 H 5.502207 5.900873 4.798885 1.087294 1.775822 17 C 2.774445 4.659545 5.319680 2.663432 2.713240 18 H 2.544048 4.798876 5.900692 3.725204 3.767092 19 H 3.621546 5.506562 6.004200 2.713165 2.315583 16 17 18 19 16 H 0.000000 17 C 3.725244 0.000000 18 H 4.766445 1.087278 0.000000 19 H 3.767014 1.092725 1.775847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459623 0.7165484 0.6668002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2430684616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 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) = -0.285267572563E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 16 0.046752601 0.000007025 -0.053247384 2 8 0.009742334 0.000019022 0.002678020 3 8 -0.000591205 0.000041562 -0.016193373 4 6 -0.002884266 0.000475389 -0.004835308 5 6 0.002661554 0.001082076 0.007980696 6 6 0.002659380 -0.001096544 0.007978113 7 6 -0.002892921 -0.000469907 -0.004829633 8 6 0.002022625 -0.003627096 -0.001075285 9 6 0.002028415 0.003627584 -0.001073772 10 1 -0.000067086 0.000059745 -0.000098829 11 1 -0.000068557 -0.000059739 -0.000097110 12 1 -0.000175476 0.000134653 0.000051098 13 1 -0.000174963 -0.000134360 0.000050295 14 6 -0.029148786 0.021854618 0.028919226 15 1 0.001891490 -0.001608257 -0.000441831 16 1 -0.002237899 0.001780814 0.002891734 17 6 -0.029169005 -0.021907750 0.028892984 18 1 -0.002241952 -0.001787330 0.002892383 19 1 0.001893718 0.001608495 -0.000442024 ------------------------------------------------------------------- Cartesian Forces: Max 0.053247384 RMS 0.013248946 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 = 0.000003758 at pt 67 Maximum DWI gradient std dev = 0.002668639 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19811 # 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 16 0 -1.689812 -0.000028 0.265396 2 8 0 -3.057273 0.000304 -0.188214 3 8 0 -1.385450 -0.001688 1.677124 4 6 0 1.829785 -1.408276 -0.099693 5 6 0 0.724900 -0.708459 -0.637206 6 6 0 0.725214 0.709551 -0.636289 7 6 0 1.830574 1.408172 -0.098171 8 6 0 2.904878 0.705480 0.424370 9 6 0 2.904446 -0.706751 0.423683 10 1 0 1.819668 -2.496586 -0.087112 11 1 0 1.821096 2.496473 -0.084475 12 1 0 3.755359 1.236362 0.849972 13 1 0 3.754556 -1.238571 0.848853 14 6 0 -0.574312 -1.321196 -0.889241 15 1 0 -1.021450 -1.164211 -1.875450 16 1 0 -0.671253 -2.373142 -0.628635 17 6 0 -0.573770 1.323161 -0.887261 18 1 0 -0.670337 2.374702 -0.624956 19 1 0 -1.021221 1.167779 -1.873559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440732 0.000000 3 O 1.444166 2.504892 0.000000 4 C 3.808414 5.086774 3.933612 0.000000 5 C 2.673462 3.874116 3.210798 1.414014 0.000000 6 C 2.673741 3.874404 3.211330 2.448102 1.418010 7 C 3.808980 5.087361 3.934741 2.816448 2.448101 8 C 4.651258 6.034880 4.525085 2.428668 2.806861 9 C 4.650992 6.034604 4.524537 1.385985 2.424027 10 H 4.321286 5.479894 4.428298 1.088430 2.167607 11 H 4.322199 5.480885 4.430122 3.904788 3.432018 12 H 5.614293 7.001259 5.352090 3.406436 3.895857 13 H 5.613872 7.000810 5.351222 2.152506 3.415876 14 C 2.079185 2.898775 2.997544 2.531927 1.458397 15 H 2.526905 2.889193 3.755627 3.367852 2.188766 16 H 2.732841 3.394158 3.383843 2.732387 2.172668 17 C 2.079663 2.899380 2.998354 3.722646 2.424160 18 H 2.733386 3.394992 3.384994 4.564803 3.384186 19 H 2.527037 2.889446 3.756018 4.232127 2.845659 6 7 8 9 10 6 C 0.000000 7 C 1.414024 0.000000 8 C 2.424037 1.385986 0.000000 9 C 2.806868 2.428669 1.412231 0.000000 10 H 3.432017 3.904789 3.419433 2.154337 0.000000 11 H 2.167614 1.088429 2.154336 3.419432 4.993060 12 H 3.415887 2.152508 1.089169 2.163669 4.308123 13 H 3.895862 3.406437 2.163671 1.089169 2.490467 14 C 2.424187 3.722730 4.235299 3.768696 2.784976 15 H 2.845582 4.232011 4.919448 4.572521 3.611832 16 H 3.384253 4.564961 4.834816 4.082874 2.552092 17 C 1.458377 2.531948 3.768674 4.235222 4.578128 18 H 2.172652 2.732441 4.082836 4.834673 5.497167 19 H 2.188799 3.367866 4.572576 4.919557 4.968864 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 4.308123 2.474933 0.000000 14 C 4.578234 5.320903 4.665501 0.000000 15 H 4.968729 6.000715 5.498872 1.094160 0.000000 16 H 5.497369 5.899974 4.801876 1.088073 1.771637 17 C 2.785051 4.665498 5.320806 2.644358 2.713660 18 H 2.552290 4.801876 5.899791 3.706578 3.769737 19 H 3.611788 5.498913 6.000841 2.713597 2.331991 16 17 18 19 16 H 0.000000 17 C 3.706622 0.000000 18 H 4.747845 1.088056 0.000000 19 H 3.769673 1.094139 1.771664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629888 0.7184987 0.6681429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5705219274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000083 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 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) = -0.345455000603E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 16 0.046521871 0.000011503 -0.053777850 2 8 0.010315042 0.000019751 0.002214222 3 8 -0.000035541 0.000043176 -0.017283060 4 6 -0.002612003 0.000215780 -0.004709357 5 6 0.001471174 0.000493803 0.008406085 6 6 0.001468581 -0.000508855 0.008404655 7 6 -0.002621067 -0.000210897 -0.004703772 8 6 0.001916064 -0.003241926 -0.001378892 9 6 0.001922005 0.003242940 -0.001377809 10 1 -0.000042783 0.000034957 -0.000114068 11 1 -0.000044316 -0.000034975 -0.000112354 12 1 -0.000166936 0.000134644 0.000031758 13 1 -0.000166353 -0.000134296 0.000030928 14 6 -0.028285700 0.021686053 0.029276329 15 1 0.001633189 -0.001566562 -0.000083877 16 1 -0.002297530 0.001786828 0.003002952 17 6 -0.028309277 -0.021744483 0.029253981 18 1 -0.002301749 -0.001793798 0.003003754 19 1 0.001635330 0.001566358 -0.000083627 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777850 RMS 0.013249081 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 = 0.000003278 at pt 67 Maximum DWI gradient std dev = 0.002282972 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44235 # 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 16 0 -1.682173 -0.000026 0.256500 2 8 0 -3.053788 0.000311 -0.187574 3 8 0 -1.385360 -0.001674 1.671253 4 6 0 1.828683 -1.408234 -0.101735 5 6 0 0.725321 -0.708325 -0.633404 6 6 0 0.725633 0.709411 -0.632488 7 6 0 1.829468 1.408133 -0.100210 8 6 0 2.905695 0.704133 0.423692 9 6 0 2.905265 -0.705404 0.423005 10 1 0 1.819507 -2.496466 -0.087764 11 1 0 1.820927 2.496353 -0.085117 12 1 0 3.754515 1.237056 0.850068 13 1 0 3.753716 -1.239263 0.848945 14 6 0 -0.586541 -1.311759 -0.876278 15 1 0 -1.013767 -1.172267 -1.875486 16 1 0 -0.683368 -2.363828 -0.612617 17 6 0 -0.586010 1.313698 -0.874308 18 1 0 -0.682474 2.365350 -0.608933 19 1 0 -1.013527 1.175834 -1.873594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441710 0.000000 3 O 1.445555 2.497778 0.000000 4 C 3.799671 5.082312 3.930900 0.000000 5 C 2.662639 3.870735 3.204024 1.410658 0.000000 6 C 2.662917 3.871020 3.204552 2.445985 1.417736 7 C 3.800234 5.082891 3.932016 2.816368 2.445983 8 C 4.644602 6.031952 4.524126 2.428605 2.804732 9 C 4.644338 6.031679 4.523585 1.388651 2.422430 10 H 4.314220 5.476574 4.425980 1.088360 2.166198 11 H 4.315127 5.477551 4.427781 3.904630 3.430879 12 H 5.607163 6.997087 5.350431 3.407685 3.893741 13 H 5.606745 6.996644 5.349572 2.153623 3.413273 14 C 2.050424 2.878046 2.973945 2.538215 1.464275 15 H 2.523148 2.895802 3.753362 3.358779 2.186878 16 H 2.709343 3.374716 3.359856 2.735793 2.173827 17 C 2.050895 2.878631 2.974734 3.719748 2.422024 18 H 2.709867 3.375513 3.360967 4.561042 3.380823 19 H 2.523298 2.896063 3.753761 4.230254 2.848107 6 7 8 9 10 6 C 0.000000 7 C 1.410668 0.000000 8 C 2.422440 1.388652 0.000000 9 C 2.804739 2.428607 1.409537 0.000000 10 H 3.430879 3.904631 3.418366 2.155843 0.000000 11 H 2.166205 1.088358 2.155843 3.418365 4.992819 12 H 3.413284 2.153626 1.089174 2.162581 4.308476 13 H 3.893746 3.407687 2.162584 1.089173 2.489808 14 C 2.422057 3.719838 4.236680 3.774721 2.795417 15 H 2.848028 4.230135 4.916225 4.567257 3.602346 16 H 3.380898 4.561205 4.834014 4.086706 2.560751 17 C 1.464256 2.538243 3.774702 4.236601 4.574113 18 H 2.173811 2.735857 4.086675 4.833870 5.492611 19 H 2.186909 3.358790 4.567310 4.916335 4.970015 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 4.308476 2.476320 0.000000 14 C 4.574227 5.321795 4.671133 0.000000 15 H 4.969877 5.997499 5.491439 1.095626 0.000000 16 H 5.492823 5.899205 4.805051 1.088917 1.767433 17 C 2.795503 4.671135 5.321694 2.625457 2.713918 18 H 2.560969 4.805060 5.899019 3.688063 3.772087 19 H 3.602297 5.491475 5.997625 2.713866 2.348101 16 17 18 19 16 H 0.000000 17 C 3.688110 0.000000 18 H 4.729179 1.088899 0.000000 19 H 3.772038 1.095605 1.767459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803690 0.7205294 0.6694873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9109996335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 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) = -0.404886120189E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 16 0.045262829 0.000015851 -0.053168430 2 8 0.010650023 0.000020402 0.001619091 3 8 0.000591295 0.000044247 -0.018043100 4 6 -0.002329654 -0.000037080 -0.004489618 5 6 0.000325692 0.000060014 0.008746500 6 6 0.000322406 -0.000075682 0.008746237 7 6 -0.002339176 0.000041228 -0.004484077 8 6 0.001760382 -0.002807794 -0.001694914 9 6 0.001766445 0.002809415 -0.001694295 10 1 -0.000019740 0.000010752 -0.000133518 11 1 -0.000021325 -0.000010787 -0.000131838 12 1 -0.000153068 0.000129679 0.000004159 13 1 -0.000152413 -0.000129272 0.000003331 14 6 -0.026859215 0.020892869 0.029051519 15 1 0.001342919 -0.001509410 0.000246576 16 1 -0.002301025 0.001746640 0.003069915 17 6 -0.026885851 -0.020955809 0.029034213 18 1 -0.002305339 -0.001753979 0.003070896 19 1 0.001344816 0.001508717 0.000247355 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168430 RMS 0.012978102 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= -0.0000919999 Current lowest Hessian eigenvalue = 0.0004010384 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002919 at pt 67 Maximum DWI gradient std dev = 0.001993293 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68659 # 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 16 0 -1.674586 -0.000023 0.247514 2 8 0 -3.050118 0.000318 -0.187138 3 8 0 -1.385043 -0.001658 1.664992 4 6 0 1.827674 -1.408303 -0.103724 5 6 0 0.725248 -0.708357 -0.629344 6 6 0 0.725559 0.709435 -0.628427 7 6 0 1.828454 1.408203 -0.102197 8 6 0 2.906457 0.702947 0.422846 9 6 0 2.906030 -0.704217 0.422160 10 1 0 1.819458 -2.496467 -0.088552 11 1 0 1.820870 2.496354 -0.085896 12 1 0 3.753732 1.237734 0.849995 13 1 0 3.752936 -1.239939 0.848867 14 6 0 -0.598403 -1.302512 -0.863128 15 1 0 -1.007415 -1.180272 -1.873788 16 1 0 -0.695739 -2.354550 -0.595839 17 6 0 -0.597885 1.304421 -0.861165 18 1 0 -0.694869 2.356032 -0.592149 19 1 0 -1.007166 1.183835 -1.871891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442571 0.000000 3 O 1.446749 2.490556 0.000000 4 C 3.791101 5.077798 3.927920 0.000000 5 C 2.651381 3.866673 3.196362 1.407673 0.000000 6 C 2.651660 3.866952 3.196884 2.444338 1.417793 7 C 3.791660 5.078368 3.929024 2.816506 2.444335 8 C 4.637981 6.028811 4.522871 2.428667 2.802955 9 C 4.637719 6.028542 4.522337 1.391094 2.421051 10 H 4.307380 5.473247 4.423552 1.088301 2.164968 11 H 4.308279 5.474209 4.425330 3.904703 3.430145 12 H 5.600148 6.992797 5.348581 3.408927 3.891969 13 H 5.599733 6.992359 5.347730 2.154625 3.410950 14 C 2.021923 2.857488 2.949986 2.544355 1.469602 15 H 2.517544 2.900210 3.748960 3.350053 2.184826 16 H 2.685738 3.354928 3.335056 2.739558 2.174920 17 C 2.022382 2.858049 2.950751 3.716978 2.419855 18 H 2.686238 3.355685 3.336125 4.557631 3.377662 19 H 2.517706 2.900476 3.749364 4.228701 2.850539 6 7 8 9 10 6 C 0.000000 7 C 1.407684 0.000000 8 C 2.421061 1.391096 0.000000 9 C 2.802963 2.428670 1.407164 0.000000 10 H 3.430145 3.904704 3.417506 2.157227 0.000000 11 H 2.164976 1.088299 2.157227 3.417506 4.992822 12 H 3.410962 2.154628 1.089186 2.161669 4.308891 13 H 3.891975 3.408930 2.161672 1.089186 2.489167 14 C 2.419895 3.717073 4.237882 3.780341 2.805629 15 H 2.850459 4.228581 4.913190 4.562133 3.593139 16 H 3.377744 4.557801 4.833407 4.090558 2.569766 17 C 1.469584 2.544391 3.780326 4.237802 4.570255 18 H 2.174905 2.739633 4.090532 4.833262 5.488369 19 H 2.184855 3.350059 4.562183 4.913299 4.971391 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 4.308891 2.477673 0.000000 14 C 4.570378 5.322473 4.676430 0.000000 15 H 4.971250 5.994519 5.484282 1.097117 0.000000 16 H 5.488591 5.898536 4.808351 1.089817 1.763299 17 C 2.805729 4.676439 5.322369 2.606934 2.714189 18 H 2.570004 4.808369 5.898347 3.669834 3.774352 19 H 3.593086 5.484315 5.994645 2.714150 2.364108 16 17 18 19 16 H 0.000000 17 C 3.669884 0.000000 18 H 4.710584 1.089798 0.000000 19 H 3.774316 1.097096 1.763325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980727 0.7226430 0.6708298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2637720147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 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) = -0.462470725296E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 16 0.043071866 0.000019841 -0.051503115 2 8 0.010740427 0.000021004 0.000906836 3 8 0.001269007 0.000044785 -0.018453188 4 6 -0.002060914 -0.000266771 -0.004199600 5 6 -0.000716166 -0.000233279 0.009009757 6 6 -0.000720328 0.000216928 0.009010682 7 6 -0.002071001 0.000270114 -0.004194078 8 6 0.001570145 -0.002361010 -0.002014751 9 6 0.001576344 0.002363277 -0.002014558 10 1 0.000000603 -0.000011469 -0.000156610 11 1 -0.000001031 0.000011410 -0.000154979 12 1 -0.000134812 0.000120408 -0.000031371 13 1 -0.000134099 -0.000119920 -0.000032175 14 6 -0.024976201 0.019519716 0.028292014 15 1 0.001046670 -0.001450713 0.000530849 16 1 -0.002249439 0.001663307 0.003095096 17 6 -0.025005491 -0.019586216 0.028280700 18 1 -0.002253778 -0.001670925 0.003096271 19 1 0.001048197 0.001449515 0.000532217 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503115 RMS 0.012463006 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 = 0.000002658 at pt 67 Maximum DWI gradient std dev = 0.001785420 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93083 # 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 16 0 -1.667081 -0.000019 0.238454 2 8 0 -3.046271 0.000326 -0.186956 3 8 0 -1.384459 -0.001642 1.658327 4 6 0 1.826738 -1.408478 -0.105661 5 6 0 0.724700 -0.708506 -0.624967 6 6 0 0.725008 0.709576 -0.624050 7 6 0 1.827513 1.408379 -0.104132 8 6 0 2.907162 0.701913 0.421804 9 6 0 2.906738 -0.703182 0.421117 10 1 0 1.819513 -2.496587 -0.089521 11 1 0 1.820915 2.496473 -0.086857 12 1 0 3.753023 1.238383 0.849693 13 1 0 3.752231 -1.240585 0.848561 14 6 0 -0.609878 -1.293576 -0.849789 15 1 0 -1.002373 -1.188386 -1.870488 16 1 0 -0.708298 -2.345387 -0.578171 17 6 0 -0.609374 1.295452 -0.847829 18 1 0 -0.707452 2.346825 -0.574473 19 1 0 -1.002117 1.191941 -1.868582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443309 0.000000 3 O 1.447728 2.483283 0.000000 4 C 3.782716 5.073219 3.924618 0.000000 5 C 2.639709 3.861932 3.187732 1.405036 0.000000 6 C 2.639986 3.862206 3.188248 2.443090 1.418083 7 C 3.783270 5.073780 3.925708 2.816858 2.443086 8 C 4.631416 6.025461 4.521281 2.428844 2.801455 9 C 4.631157 6.025197 4.520754 1.393319 2.419837 10 H 4.300786 5.469911 4.420991 1.088252 2.163920 11 H 4.301676 5.470857 4.422744 3.905000 3.429744 12 H 5.593279 6.988407 5.346519 3.410154 3.890468 13 H 5.592868 6.987975 5.345679 2.155517 3.408862 14 C 1.993800 2.837171 2.925699 2.550300 1.474432 15 H 2.510317 2.902557 3.742577 3.341695 2.182748 16 H 2.662122 3.334897 3.309419 2.743624 2.176018 17 C 1.994241 2.837706 2.926436 3.714390 2.417700 18 H 2.662595 3.335611 3.310443 4.554581 3.374709 19 H 2.510487 2.902823 3.742982 4.227586 2.853099 6 7 8 9 10 6 C 0.000000 7 C 1.405047 0.000000 8 C 2.419848 1.393322 0.000000 9 C 2.801465 2.428848 1.405095 0.000000 10 H 3.429744 3.905002 3.416846 2.158497 0.000000 11 H 2.163929 1.088251 2.158498 3.416846 4.993061 12 H 3.408875 2.155521 1.089206 2.160914 4.309360 13 H 3.890475 3.410158 2.160917 1.089206 2.488561 14 C 2.417746 3.714491 4.238926 3.785546 2.815526 15 H 2.853018 4.227465 4.910427 4.557195 3.584170 16 H 3.374800 4.554757 4.832964 4.094374 2.579044 17 C 1.474417 2.550344 3.785536 4.238845 4.566627 18 H 2.176002 2.743711 4.094354 4.832816 5.484466 19 H 2.182773 3.341696 4.557242 4.910535 4.973117 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 4.309361 2.478969 0.000000 14 C 4.566759 5.322966 4.681368 0.000000 15 H 4.972975 5.991860 5.477428 1.098610 0.000000 16 H 5.484699 5.897931 4.811702 1.090766 1.759323 17 C 2.815641 4.681383 5.322859 2.589029 2.714725 18 H 2.579303 4.811729 5.897738 3.652100 3.776817 19 H 3.584112 5.477457 5.991984 2.714697 2.380328 16 17 18 19 16 H 0.000000 17 C 3.652152 0.000000 18 H 4.692214 1.090746 0.000000 19 H 3.776795 1.098589 1.759347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160571 0.7248428 0.6721653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6278740016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000170 -0.000001 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 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) = -0.517234915598E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-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 16 0.040028255 0.000023266 -0.048857770 2 8 0.010581219 0.000021561 0.000092167 3 8 0.001976995 0.000044795 -0.018494109 4 6 -0.001819607 -0.000462548 -0.003856233 5 6 -0.001619072 -0.000411664 0.009195743 6 6 -0.001624263 0.000394532 0.009197888 7 6 -0.001830364 0.000465002 -0.003850690 8 6 0.001358806 -0.001927596 -0.002330391 9 6 0.001365160 0.001930566 -0.002330572 10 1 0.000017507 -0.000030601 -0.000182383 11 1 0.000015818 0.000030530 -0.000180816 12 1 -0.000112705 0.000107614 -0.000074433 13 1 -0.000111925 -0.000107043 -0.000075186 14 6 -0.022716551 0.017612925 0.027035671 15 1 0.000765421 -0.001400932 0.000758148 16 1 -0.002144452 0.001540239 0.003080200 17 6 -0.022747977 -0.017681852 0.027031057 18 1 -0.002148748 -0.001548036 0.003081585 19 1 0.000766482 0.001399242 0.000760127 ------------------------------------------------------------------- Cartesian Forces: Max 0.048857770 RMS 0.011726513 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 = 0.000002474 at pt 29 Maximum DWI gradient std dev = 0.001651583 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17507 # 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 16 0 -1.659697 -0.000014 0.229338 2 8 0 -3.042257 0.000334 -0.187093 3 8 0 -1.383556 -0.001625 1.651238 4 6 0 1.825851 -1.408756 -0.107551 5 6 0 0.723684 -0.708736 -0.620201 6 6 0 0.723989 0.709797 -0.619282 7 6 0 1.826620 1.408659 -0.106018 8 6 0 2.907806 0.701021 0.420526 9 6 0 2.907385 -0.702288 0.419839 10 1 0 1.819665 -2.496821 -0.090724 11 1 0 1.821056 2.496707 -0.088050 12 1 0 3.752410 1.238992 0.849082 13 1 0 3.751623 -1.241190 0.847946 14 6 0 -0.620936 -1.285099 -0.836255 15 1 0 -0.998583 -1.196836 -1.865705 16 1 0 -0.720961 -2.336432 -0.559439 17 6 0 -0.620449 1.286939 -0.834296 18 1 0 -0.720141 2.337822 -0.555732 19 1 0 -0.998323 1.200379 -1.863785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443913 0.000000 3 O 1.448466 2.476035 0.000000 4 C 3.774532 5.068563 3.920924 0.000000 5 C 2.627643 3.856510 3.178034 1.402715 0.000000 6 C 2.627917 3.856777 3.178542 2.442179 1.418534 7 C 3.775080 5.069113 3.921999 2.817416 2.442174 8 C 4.624942 6.021910 4.519308 2.429126 2.800164 9 C 4.624686 6.021651 4.518788 1.395333 2.418734 10 H 4.294467 5.466567 4.418264 1.088212 2.163046 11 H 4.295345 5.467494 4.419991 3.905515 3.429618 12 H 5.586602 6.983940 5.344224 3.411356 3.889167 13 H 5.586195 6.983515 5.343394 2.156305 3.406960 14 C 1.966204 2.817187 2.901123 2.555987 1.478809 15 H 2.501731 2.903025 3.734383 3.333683 2.180763 16 H 2.638607 3.314745 3.282902 2.747915 2.177174 17 C 1.966623 2.817690 2.901828 3.712050 2.415626 18 H 2.639049 3.315413 3.283877 4.551900 3.371988 19 H 2.501905 2.903286 3.734783 4.227045 2.855964 6 7 8 9 10 6 C 0.000000 7 C 1.402727 0.000000 8 C 2.418746 1.395336 0.000000 9 C 2.800175 2.429131 1.403310 0.000000 10 H 3.429618 3.905516 3.416376 2.159667 0.000000 11 H 2.163055 1.088210 2.159667 3.416377 4.993529 12 H 3.406974 2.156309 1.089233 2.160297 4.309877 13 H 3.889174 3.411361 2.160301 1.089233 2.488006 14 C 2.415680 3.712157 4.239834 3.790316 2.824999 15 H 2.855884 4.226922 4.908013 4.552459 3.575338 16 H 3.372088 4.552084 4.832639 4.098086 2.588474 17 C 1.478796 2.556041 3.790311 4.239751 4.563321 18 H 2.177158 2.748014 4.098072 4.832490 5.480933 19 H 2.180784 3.333681 4.552502 4.908120 4.975348 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 4.309878 2.480183 0.000000 14 C 4.563462 5.323302 4.685908 0.000000 15 H 4.975206 5.989596 5.470862 1.100079 0.000000 16 H 5.481176 5.897342 4.815007 1.091758 1.755587 17 C 2.825131 4.685931 5.323193 2.572039 2.715866 18 H 2.588755 4.815043 5.897145 3.635119 3.779863 19 H 3.575276 5.470886 5.989719 2.715850 2.397216 16 17 18 19 16 H 0.000000 17 C 3.635172 0.000000 18 H 4.674256 1.091738 0.000000 19 H 3.779853 1.100059 1.755609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342621 0.7271338 0.6734868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0019964950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000195 -0.000001 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 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) = -0.568307132216E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 16 0.036206243 0.000025865 -0.045311075 2 8 0.010168328 0.000022062 -0.000808661 3 8 0.002692717 0.000044257 -0.018147059 4 6 -0.001612075 -0.000617619 -0.003471239 5 6 -0.002362290 -0.000503024 0.009297591 6 6 -0.002368587 0.000485013 0.009300992 7 6 -0.001623627 0.000619141 -0.003465633 8 6 0.001139589 -0.001525657 -0.002633810 9 6 0.001146143 0.001529346 -0.002634284 10 1 0.000030743 -0.000046067 -0.000209483 11 1 0.000028993 0.000045984 -0.000207991 12 1 -0.000087014 0.000092105 -0.000124651 13 1 -0.000086174 -0.000091429 -0.000125333 14 6 -0.020145761 0.015226230 0.025317778 15 1 0.000515673 -0.001367135 0.000923293 16 1 -0.001988154 0.001381407 0.003025921 17 6 -0.020178631 -0.015296210 0.025320246 18 1 -0.001992330 -0.001389262 0.003027519 19 1 0.000516213 0.001364994 0.000925879 ------------------------------------------------------------------- Cartesian Forces: Max 0.045311075 RMS 0.010791168 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 = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001592014 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41930 # 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 16 0 -1.652493 -0.000008 0.220190 2 8 0 -3.038088 0.000344 -0.187641 3 8 0 -1.382266 -0.001606 1.643703 4 6 0 1.824988 -1.409137 -0.109392 5 6 0 0.722196 -0.709023 -0.614948 6 6 0 0.722497 0.710074 -0.614028 7 6 0 1.825750 1.409040 -0.107857 8 6 0 2.908389 0.700260 0.418960 9 6 0 2.907972 -0.701524 0.418273 10 1 0 1.819907 -2.497169 -0.092224 11 1 0 1.821286 2.497054 -0.089540 12 1 0 3.751922 1.239548 0.848052 13 1 0 3.751141 -1.241741 0.846911 14 6 0 -0.631526 -1.277276 -0.822520 15 1 0 -0.995952 -1.205938 -1.859536 16 1 0 -0.733616 -2.327805 -0.539415 17 6 0 -0.631057 1.279077 -0.820557 18 1 0 -0.732824 2.329142 -0.535697 19 1 0 -0.995690 1.209467 -1.857598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444368 0.000000 3 O 1.448936 2.468920 0.000000 4 C 3.766582 5.063819 3.916755 0.000000 5 C 2.615206 3.850393 3.167129 1.400677 0.000000 6 C 2.615476 3.850652 3.167628 2.441556 1.419097 7 C 3.767122 5.064356 3.917813 2.818178 2.441550 8 C 4.618606 6.018174 4.516894 2.429500 2.799015 9 C 4.618355 6.017921 4.516382 1.397140 2.417689 10 H 4.288470 5.463221 4.415336 1.088179 2.162331 11 H 4.289335 5.464128 4.417034 3.906243 3.429721 12 H 5.580180 6.979435 5.341668 3.412523 3.888000 13 H 5.579780 6.979018 5.340851 2.156990 3.405192 14 C 1.939337 2.797663 2.876317 2.561327 1.482754 15 H 2.492102 2.901838 3.724559 3.325958 2.178980 16 H 2.615334 3.294634 3.255450 2.752331 2.178428 17 C 1.939728 2.798131 2.876985 3.710041 2.413734 18 H 2.615741 3.295252 3.256371 4.549601 3.369542 19 H 2.492273 2.902090 3.724950 4.227237 2.859355 6 7 8 9 10 6 C 0.000000 7 C 1.400689 0.000000 8 C 2.417702 1.397144 0.000000 9 C 2.799027 2.429506 1.401784 0.000000 10 H 3.429722 3.906245 3.416087 2.160748 0.000000 11 H 2.162342 1.088177 2.160748 3.416089 4.994224 12 H 3.405207 2.156995 1.089266 2.159797 4.310436 13 H 3.888008 3.412529 2.159801 1.089266 2.487516 14 C 2.413795 3.710154 4.240627 3.794615 2.833901 15 H 2.859276 4.227114 4.906018 4.547908 3.566473 16 H 3.369650 4.549792 4.832376 4.101599 2.597912 17 C 1.482744 2.561393 3.794616 4.240543 4.560453 18 H 2.178412 2.752442 4.101592 4.832224 5.477808 19 H 2.178997 3.325951 4.547949 4.906124 4.978281 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.310437 2.481290 0.000000 14 C 4.560604 5.323517 4.689993 0.000000 15 H 4.978139 5.987800 5.464525 1.101498 0.000000 16 H 5.478063 5.896705 4.818141 1.092787 1.752177 17 C 2.834050 4.690024 5.323405 2.556353 2.718074 18 H 2.598217 4.818187 5.896504 3.619224 3.783990 19 H 3.566408 5.464546 5.987921 2.718067 2.415405 16 17 18 19 16 H 0.000000 17 C 3.619276 0.000000 18 H 4.656949 1.092766 0.000000 19 H 3.783990 1.101480 1.752197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525964 0.7295214 0.6747831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3841938310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000214 -0.000001 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 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) = -0.614926252107E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 16 0.031690680 0.000027309 -0.040958933 2 8 0.009499315 0.000022485 -0.001776060 3 8 0.003389209 0.000043151 -0.017394908 4 6 -0.001438892 -0.000727945 -0.003052550 5 6 -0.002933303 -0.000533000 0.009302307 6 6 -0.002940703 0.000514046 0.009306982 7 6 -0.001451356 0.000728497 -0.003046833 8 6 0.000926406 -0.001167123 -0.002916469 9 6 0.000933211 0.001171547 -0.002917139 10 1 0.000040415 -0.000057453 -0.000236107 11 1 0.000038591 0.000057359 -0.000234696 12 1 -0.000057740 0.000074695 -0.000181506 13 1 -0.000056840 -0.000073900 -0.000182098 14 6 -0.017327666 0.012431031 0.023179781 15 1 0.000310020 -0.001352886 0.001025221 16 1 -0.001783171 0.001191851 0.002931772 17 6 -0.017361061 -0.012500407 0.023189288 18 1 -0.001787146 -0.001199628 0.002933572 19 1 0.000310030 0.001350371 0.001028375 ------------------------------------------------------------------- Cartesian Forces: Max 0.040958933 RMS 0.009684272 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 = 0.000002159 at pt 29 Maximum DWI gradient std dev = 0.001615733 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.66351 # 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 16 0 -1.645555 -0.000002 0.211043 2 8 0 -3.033789 0.000354 -0.188726 3 8 0 -1.380499 -0.001586 1.635706 4 6 0 1.824120 -1.409620 -0.111184 5 6 0 0.720218 -0.709351 -0.609088 6 6 0 0.720514 0.710389 -0.608164 7 6 0 1.824874 1.409523 -0.109645 8 6 0 2.908914 0.699617 0.417032 9 6 0 2.908501 -0.700879 0.416345 10 1 0 1.820240 -2.497629 -0.094098 11 1 0 1.821605 2.497514 -0.091404 12 1 0 3.751610 1.240036 0.846443 13 1 0 3.750836 -1.242223 0.845298 14 6 0 -0.641564 -1.270369 -0.808581 15 1 0 -0.994342 -1.216125 -1.852059 16 1 0 -0.746095 -2.319668 -0.517811 17 6 0 -0.641116 1.272127 -0.806610 18 1 0 -0.745332 2.320947 -0.514078 19 1 0 -0.994082 1.219634 -1.850097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444649 0.000000 3 O 1.449110 2.462097 0.000000 4 C 3.758922 5.058984 3.912003 0.000000 5 C 2.602436 3.843560 3.154844 1.398887 0.000000 6 C 2.602698 3.843809 3.155332 2.441183 1.419741 7 C 3.759452 5.059507 3.913042 2.819144 2.441176 8 C 4.612492 6.014285 4.513969 2.429953 2.797946 9 C 4.612245 6.014038 4.513466 1.398743 2.416644 10 H 4.282871 5.459896 4.412163 1.088150 2.161759 11 H 4.283719 5.460780 4.413828 3.907185 3.430019 12 H 5.574120 6.974957 5.338830 3.413641 3.886904 13 H 5.573726 6.974549 5.338026 2.157571 3.403504 14 C 1.913495 2.778794 2.851381 2.566194 1.486267 15 H 2.481819 2.899283 3.713317 3.318406 2.177501 16 H 2.592510 3.274804 3.227012 2.756726 2.179799 17 C 1.913851 2.779221 2.852006 3.708474 2.412157 18 H 2.592876 3.275369 3.227874 4.547696 3.367428 19 H 2.481981 2.899517 3.713693 4.228364 2.863549 6 7 8 9 10 6 C 0.000000 7 C 1.398900 0.000000 8 C 2.416658 1.398748 0.000000 9 C 2.797960 2.429961 1.400496 0.000000 10 H 3.430021 3.907186 3.415970 2.161753 0.000000 11 H 2.161771 1.088148 2.161754 3.415972 4.995144 12 H 3.403520 2.157577 1.089304 2.159391 4.311027 13 H 3.886914 3.413650 2.159395 1.089304 2.487109 14 C 2.412225 3.708592 4.241328 3.798385 2.842029 15 H 2.863471 4.228240 4.904513 4.543492 3.557324 16 H 3.367544 4.547895 4.832091 4.104778 2.607159 17 C 1.486260 2.566271 3.798392 4.241244 4.558181 18 H 2.179783 2.756850 4.104776 4.831937 5.475146 19 H 2.177514 3.318395 4.543530 4.904618 4.982167 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.311029 2.482260 0.000000 14 C 4.558342 5.323647 4.693537 0.000000 15 H 4.982025 5.986543 5.458309 1.102833 0.000000 16 H 5.475413 5.895934 4.820928 1.093847 1.749186 17 C 2.842197 4.693576 5.323533 2.542497 2.721972 18 H 2.607488 4.820983 5.895728 3.604865 3.789865 19 H 3.557256 5.458327 5.986664 2.721974 2.435760 16 17 18 19 16 H 0.000000 17 C 3.604916 0.000000 18 H 4.640617 1.093828 0.000000 19 H 3.789873 1.102817 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709149 0.7320102 0.6760368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7713060878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000226 -0.000001 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 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) = -0.656477939136E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 16 0.026599235 0.000027266 -0.035934984 2 8 0.008576322 0.000022782 -0.002784029 3 8 0.004031381 0.000041435 -0.016226743 4 6 -0.001295687 -0.000791082 -0.002605853 5 6 -0.003323198 -0.000522578 0.009191078 6 6 -0.003331590 0.000502673 0.009197004 7 6 -0.001309147 0.000790631 -0.002599960 8 6 0.000734745 -0.000859309 -0.003168739 9 6 0.000741845 0.000864469 -0.003169525 10 1 0.000046797 -0.000064414 -0.000259815 11 1 0.000044881 0.000064309 -0.000258481 12 1 -0.000024648 0.000056283 -0.000244110 13 1 -0.000023685 -0.000055356 -0.000244594 14 6 -0.014339165 0.009332214 0.020681148 15 1 0.000157455 -0.001357633 0.001066239 16 1 -0.001533461 0.000978858 0.002796205 17 6 -0.014371912 -0.009399011 0.020697098 18 1 -0.001537146 -0.000986394 0.002798184 19 1 0.000156980 0.001354859 0.001069876 ------------------------------------------------------------------- Cartesian Forces: Max 0.035934984 RMS 0.008444397 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.001738202 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.90768 # 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 16 0 -1.639018 0.000005 0.201957 2 8 0 -3.029411 0.000367 -0.190533 3 8 0 -1.378137 -0.001564 1.627248 4 6 0 1.823219 -1.410205 -0.112911 5 6 0 0.717720 -0.709712 -0.602471 6 6 0 0.718010 0.710735 -0.601542 7 6 0 1.823962 1.410108 -0.111368 8 6 0 2.909392 0.699082 0.414642 9 6 0 2.908985 -0.700339 0.413954 10 1 0 1.820666 -2.498202 -0.096438 11 1 0 1.822014 2.498086 -0.093733 12 1 0 3.751556 1.240438 0.844024 13 1 0 3.750791 -1.242615 0.842876 14 6 0 -0.650911 -1.264738 -0.794457 15 1 0 -0.993553 -1.227970 -1.843336 16 1 0 -0.758125 -2.312249 -0.494289 17 6 0 -0.650486 1.266449 -0.792473 18 1 0 -0.757392 2.313465 -0.490538 19 1 0 -0.993300 1.231455 -1.841341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444728 0.000000 3 O 1.448971 2.455817 0.000000 4 C 3.751656 5.054083 3.906546 0.000000 5 C 2.589405 3.836000 3.140977 1.397314 0.000000 6 C 2.589658 3.836237 3.141450 2.441032 1.420448 7 C 3.752172 5.054589 3.907562 2.820314 2.441022 8 C 4.606732 6.010310 4.510457 2.430469 2.796899 9 C 4.606491 6.010070 4.509965 1.400138 2.415543 10 H 4.277791 5.456642 4.408700 1.088125 2.161309 11 H 4.278619 5.457499 4.410328 3.908339 3.430488 12 H 5.568592 6.970624 5.335706 3.414692 3.885820 13 H 5.568207 6.970228 5.334918 2.158043 3.401842 14 C 1.889120 2.760884 2.826504 2.570405 1.489316 15 H 2.471390 2.895736 3.700936 3.310859 2.176418 16 H 2.570457 3.255641 3.197592 2.760882 2.181272 17 C 1.889435 2.761264 2.827080 3.707492 2.411079 18 H 2.570779 3.256147 3.198390 4.546193 3.365722 19 H 2.471535 2.895945 3.701290 4.230676 2.868888 6 7 8 9 10 6 C 0.000000 7 C 1.397327 0.000000 8 C 2.415558 1.400144 0.000000 9 C 2.796915 2.430478 1.399421 0.000000 10 H 3.430490 3.908340 3.416015 2.162695 0.000000 11 H 2.161323 1.088122 2.162696 3.416018 4.996289 12 H 3.401859 2.158050 1.089346 2.159051 4.311640 13 H 3.885831 3.414702 2.159056 1.089346 2.486804 14 C 2.411152 3.707615 4.241965 3.801535 2.849098 15 H 2.868812 4.230551 4.903568 4.539114 3.547531 16 H 3.365845 4.546399 4.831662 4.107415 2.615918 17 C 1.489314 2.570494 3.801548 4.241882 4.556716 18 H 2.181256 2.761017 4.107419 4.831506 5.473010 19 H 2.176427 3.310844 4.539150 4.903674 4.987327 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 4.311643 2.483054 0.000000 14 C 4.556887 5.323744 4.696417 0.000000 15 H 4.987186 5.985901 5.452041 1.104039 0.000000 16 H 5.473288 5.894904 4.823116 1.094932 1.746716 17 C 2.849285 4.696464 5.323628 2.531188 2.728394 18 H 2.616271 4.823179 5.894694 3.592665 3.798367 19 H 3.547461 5.452057 5.986021 2.728402 2.459426 16 17 18 19 16 H 0.000000 17 C 3.592712 0.000000 18 H 4.625715 1.094914 0.000000 19 H 3.798381 1.104025 1.746730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889770 0.7345982 0.6772186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1578986590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000226 -0.000001 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 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) = -0.692564447697E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 16 0.021114469 0.000025429 -0.030439456 2 8 0.007414079 0.000022876 -0.003794716 3 8 0.004570500 0.000039071 -0.014650008 4 6 -0.001173585 -0.000805526 -0.002136852 5 6 -0.003524194 -0.000487325 0.008940189 6 6 -0.003533369 0.000466564 0.008947238 7 6 -0.001188056 0.000804061 -0.002130697 8 6 0.000583122 -0.000605971 -0.003379144 9 6 0.000590543 0.000611845 -0.003379976 10 1 0.000050175 -0.000066649 -0.000277266 11 1 0.000048151 0.000066533 -0.000276004 12 1 0.000012499 0.000037885 -0.000310828 13 1 0.000013522 -0.000036818 -0.000311194 14 6 -0.011288032 0.006091801 0.017916387 15 1 0.000062924 -0.001375597 0.001052130 16 1 -0.001246414 0.000753435 0.002617235 17 6 -0.011318693 -0.006153789 0.017937498 18 1 -0.001249706 -0.000760549 0.002619345 19 1 0.000062066 0.001372722 0.001056117 ------------------------------------------------------------------- Cartesian Forces: Max 0.030439456 RMS 0.007129962 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 = 0.000001710 at pt 33 Maximum DWI gradient std dev = 0.001978887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 4.15179 # 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 16 0 -1.633097 0.000013 0.193036 2 8 0 -3.025058 0.000382 -0.193309 3 8 0 -1.375048 -0.001540 1.618394 4 6 0 1.822256 -1.410890 -0.114540 5 6 0 0.714674 -0.710100 -0.594937 6 6 0 0.714956 0.711106 -0.594002 7 6 0 1.822987 1.410790 -0.112991 8 6 0 2.909854 0.698643 0.411658 9 6 0 2.909454 -0.699895 0.410970 10 1 0 1.821191 -2.498883 -0.099330 11 1 0 1.822518 2.498765 -0.096612 12 1 0 3.751896 1.240729 0.840470 13 1 0 3.751142 -1.242895 0.839319 14 6 0 -0.659349 -1.260850 -0.780215 15 1 0 -0.993291 -1.242176 -1.833439 16 1 0 -0.769261 -2.305864 -0.468537 17 6 0 -0.658950 1.262510 -0.778210 18 1 0 -0.768559 2.307009 -0.464764 19 1 0 -0.993048 1.245633 -1.831404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444582 0.000000 3 O 1.448529 2.450470 0.000000 4 C 3.744959 5.049192 3.900266 0.000000 5 C 2.576275 3.827752 3.125353 1.395931 0.000000 6 C 2.576517 3.827975 3.125808 2.441078 1.421206 7 C 3.745459 5.049677 3.901256 2.821681 2.441067 8 C 4.601553 6.006391 4.506312 2.431025 2.795820 9 C 4.601319 6.006161 4.505832 1.401311 2.414334 10 H 4.273414 5.453557 4.404911 1.088100 2.160960 11 H 4.274217 5.454380 4.406495 3.909696 3.431102 12 H 5.563875 6.966654 5.332350 3.415646 3.884694 13 H 5.563500 6.966272 5.331580 2.158395 3.400161 14 C 1.866864 2.744402 2.802037 2.573713 1.491842 15 H 2.461501 2.891722 3.687827 3.303087 2.175808 16 H 2.549698 3.237768 3.167359 2.764462 2.182773 17 C 1.867132 2.744731 2.802558 3.707278 2.410731 18 H 2.549972 3.238210 3.168087 4.545080 3.364503 19 H 2.461623 2.891898 3.688152 4.234462 2.875771 6 7 8 9 10 6 C 0.000000 7 C 1.395945 0.000000 8 C 2.414349 1.401318 0.000000 9 C 2.795838 2.431037 1.398539 0.000000 10 H 3.431105 3.909698 3.416207 2.163580 0.000000 11 H 2.160975 1.088098 2.163580 3.416211 4.997649 12 H 3.400179 2.158403 1.089391 2.158750 4.312255 13 H 3.884707 3.415659 2.158756 1.089390 2.486620 14 C 2.410809 3.707404 4.242569 3.803938 2.854717 15 H 2.875696 4.234335 4.903242 4.534628 3.536631 16 H 3.364631 4.545292 4.830910 4.109209 2.623740 17 C 1.491844 2.573813 3.803958 4.242486 4.556321 18 H 2.182757 2.764609 4.109219 4.830751 5.471467 19 H 2.175813 3.303070 4.534663 4.903350 4.994139 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 4.312259 2.483624 0.000000 14 C 4.556499 5.323871 4.698472 0.000000 15 H 4.993995 5.985935 5.445483 1.105055 0.000000 16 H 5.471755 5.893444 4.824358 1.096028 1.744872 17 C 2.854922 4.698528 5.323755 2.523362 2.738384 18 H 2.624116 4.824428 5.893229 3.583442 3.810577 19 H 3.536559 5.445496 5.986056 2.738396 2.487810 16 17 18 19 16 H 0.000000 17 C 3.583484 0.000000 18 H 4.612875 1.096011 0.000000 19 H 3.810593 1.105044 1.744884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063895 0.7372644 0.6782806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5345878520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000207 -0.000001 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 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) = -0.723108199247E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-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 16 0.015525698 0.000021680 -0.024774026 2 8 0.006055787 0.000022651 -0.004750632 3 8 0.004938046 0.000036050 -0.012715141 4 6 -0.001059187 -0.000771009 -0.001654740 5 6 -0.003530499 -0.000437133 0.008525043 6 6 -0.003540069 0.000415771 0.008532936 7 6 -0.001074564 0.000768575 -0.001648232 8 6 0.000493689 -0.000407771 -0.003534249 9 6 0.000501421 0.000414299 -0.003535099 10 1 0.000050710 -0.000063958 -0.000283974 11 1 0.000048567 0.000063825 -0.000282765 12 1 0.000053501 0.000020736 -0.000378558 13 1 0.000054574 -0.000019523 -0.000378811 14 6 -0.008332528 0.002955342 0.015036375 15 1 0.000025615 -0.001394075 0.000993028 16 1 -0.000936493 0.000532385 0.002394439 17 6 -0.008359511 -0.003010254 0.015060621 18 1 -0.000939290 -0.000538888 0.002396604 19 1 0.000024533 0.001391296 0.000997182 ------------------------------------------------------------------- Cartesian Forces: Max 0.024774026 RMS 0.005827714 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 = 0.000001354 at pt 33 Maximum DWI gradient std dev = 0.002350130 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 4.39578 # 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 16 0 -1.628098 0.000021 0.184465 2 8 0 -3.020920 0.000399 -0.197353 3 8 0 -1.371134 -0.001513 1.609332 4 6 0 1.821220 -1.411656 -0.116002 5 6 0 0.711093 -0.710510 -0.586383 6 6 0 0.711365 0.711492 -0.585439 7 6 0 1.821935 1.411554 -0.114446 8 6 0 2.910362 0.698292 0.407936 9 6 0 2.909970 -0.699537 0.407246 10 1 0 1.821816 -2.499651 -0.102802 11 1 0 1.823116 2.499531 -0.100069 12 1 0 3.752836 1.240886 0.835369 13 1 0 3.752095 -1.243036 0.834215 14 6 0 -0.666582 -1.259221 -0.766011 15 1 0 -0.993136 -1.259433 -1.822507 16 1 0 -0.778842 -2.300888 -0.440464 17 6 0 -0.666208 1.260828 -0.763981 18 1 0 -0.778171 2.301958 -0.436664 19 1 0 -0.992907 1.262859 -1.820421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444209 0.000000 3 O 1.447853 2.446611 0.000000 4 C 3.739105 5.044486 3.893123 0.000000 5 C 2.563371 3.818986 3.107975 1.394722 0.000000 6 C 2.563597 3.819190 3.108408 2.441293 1.422002 7 C 3.739585 5.044946 3.894080 2.823210 2.441280 8 C 4.597297 6.002795 4.501588 2.431588 2.794670 9 C 4.597072 6.002575 4.501122 1.402240 2.412982 10 H 4.269987 5.450806 4.400799 1.088075 2.160691 11 H 4.270759 5.451588 4.402330 3.911220 3.431830 12 H 5.560383 6.963411 5.328944 3.416463 3.883494 13 H 5.560021 6.963045 5.328195 2.158615 3.398437 14 C 1.847595 2.730004 2.778575 2.575832 1.493766 15 H 2.453026 2.887942 3.674610 3.294834 2.175710 16 H 2.530998 3.222102 3.136813 2.767008 2.184148 17 C 1.847814 2.730278 2.779036 3.708012 2.411363 18 H 2.531223 3.222478 3.137464 4.544292 3.363820 19 H 2.453120 2.888078 3.674901 4.239975 2.884553 6 7 8 9 10 6 C 0.000000 7 C 1.394735 0.000000 8 C 2.412998 1.402248 0.000000 9 C 2.794690 2.431601 1.397829 0.000000 10 H 3.431834 3.911222 3.416522 2.164403 0.000000 11 H 2.160708 1.088073 2.164403 3.416527 4.999183 12 H 3.398455 2.158623 1.089435 2.158460 4.312843 13 H 3.883508 3.416478 2.158467 1.089434 2.486575 14 C 2.411442 3.708139 4.243176 3.805457 2.858433 15 H 2.884477 4.239843 4.903556 4.529847 3.524128 16 H 3.363951 4.544508 4.829606 4.109778 2.630009 17 C 1.493772 2.575941 3.805482 4.243095 4.557261 18 H 2.184132 2.767164 4.109790 4.829445 5.470544 19 H 2.175713 3.294813 4.529881 4.903666 5.002935 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.312848 2.483922 0.000000 14 C 4.557444 5.324115 4.699542 0.000000 15 H 5.002787 5.986663 5.438350 1.105812 0.000000 16 H 5.470839 5.891351 4.824235 1.097112 1.743729 17 C 2.858653 4.699603 5.323999 2.520050 2.753012 18 H 2.630404 4.824310 5.891131 3.578116 3.827568 19 H 3.524053 5.438361 5.986789 2.753026 2.522293 16 17 18 19 16 H 0.000000 17 C 3.578152 0.000000 18 H 4.602847 1.097097 0.000000 19 H 3.827584 1.105804 1.743738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225717 0.7399474 0.6791505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8864960949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000160 -0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 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) = -0.748454955535E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 16 0.010254576 0.000016410 -0.019355563 2 8 0.004596368 0.000021962 -0.005569093 3 8 0.005045896 0.000032431 -0.010552058 4 6 -0.000935715 -0.000690612 -0.001177195 5 6 -0.003345222 -0.000377274 0.007932288 6 6 -0.003354673 0.000355773 0.007940511 7 6 -0.000951691 0.000687328 -0.001170244 8 6 0.000489634 -0.000262154 -0.003620714 9 6 0.000497578 0.000269227 -0.003621639 10 1 0.000048372 -0.000056495 -0.000274681 11 1 0.000046119 0.000056346 -0.000273500 12 1 0.000096916 0.000006280 -0.000441940 13 1 0.000098030 -0.000004936 -0.000442106 14 6 -0.005686658 0.000254328 0.012259933 15 1 0.000035850 -0.001392869 0.000904304 16 1 -0.000629666 0.000338629 0.002133234 17 6 -0.005708578 -0.000300402 0.012284717 18 1 -0.000631878 -0.000344364 0.002135349 19 1 0.000034742 0.001390392 0.000908400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019355563 RMS 0.004649657 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002842157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 4.63962 # 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 16 0 -1.624360 0.000027 0.176492 2 8 0 -3.017273 0.000419 -0.202923 3 8 0 -1.366452 -0.001485 1.600413 4 6 0 1.820138 -1.412462 -0.117189 5 6 0 0.707088 -0.710923 -0.576870 6 6 0 0.707349 0.711879 -0.575916 7 6 0 1.820833 1.412355 -0.115624 8 6 0 2.911039 0.698017 0.403364 9 6 0 2.910657 -0.699253 0.402673 10 1 0 1.822522 -2.500458 -0.106717 11 1 0 1.823786 2.500335 -0.103967 12 1 0 3.754634 1.240895 0.828322 13 1 0 3.753910 -1.243024 0.827166 14 6 0 -0.672322 -1.260176 -0.752099 15 1 0 -0.992588 -1.280034 -1.810791 16 1 0 -0.786134 -2.297607 -0.410475 17 6 0 -0.671972 1.261731 -0.750038 18 1 0 -0.785492 2.298597 -0.406643 19 1 0 -0.992374 1.283428 -1.808648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443663 0.000000 3 O 1.447090 2.444839 0.000000 4 C 3.734426 5.040251 3.885276 0.000000 5 C 2.551206 3.810080 3.089245 1.393680 0.000000 6 C 2.551414 3.810263 3.089651 2.441630 1.422802 7 C 3.734883 5.040680 3.886195 2.824818 2.441615 8 C 4.594399 5.999926 4.496571 2.432110 2.793451 9 C 4.594183 5.999720 4.496122 1.402909 2.411504 10 H 4.267742 5.448601 4.396443 1.088049 2.160479 11 H 4.268479 5.449333 4.397912 3.912821 3.432613 12 H 5.558616 6.961391 5.325894 3.417099 3.882228 13 H 5.558267 6.961045 5.325170 2.158701 3.396700 14 C 1.832149 2.718361 2.756888 2.576560 1.495044 15 H 2.446832 2.885160 3.662073 3.285917 2.176085 16 H 2.515209 3.209670 3.106866 2.768060 2.185170 17 C 1.832320 2.718580 2.757288 3.709774 2.413122 18 H 2.515387 3.209980 3.107437 4.543683 3.363627 19 H 2.446897 2.885251 3.662326 4.247244 2.895322 6 7 8 9 10 6 C 0.000000 7 C 1.393694 0.000000 8 C 2.411521 1.402917 0.000000 9 C 2.793474 2.432126 1.397270 0.000000 10 H 3.432618 3.912824 3.416913 2.165146 0.000000 11 H 2.160497 1.088047 2.165145 3.416919 5.000794 12 H 3.396717 2.158708 1.089476 2.158158 4.313360 13 H 3.882244 3.417116 2.158166 1.089476 2.486672 14 C 2.413200 3.709898 4.243829 3.806030 2.859906 15 H 2.895241 4.247103 4.904434 4.524604 3.509721 16 H 3.363758 4.543901 4.827545 4.108796 2.634104 17 C 1.495052 2.576673 3.806058 4.243752 4.559652 18 H 2.185155 2.768220 4.108808 4.827381 5.470157 19 H 2.176087 3.285892 4.524637 4.904550 5.013781 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.313366 2.483919 0.000000 14 C 4.559833 5.324568 4.699564 0.000000 15 H 5.013622 5.987997 5.430417 1.106252 0.000000 16 H 5.470456 5.888479 4.822437 1.098146 1.743262 17 C 2.860133 4.699627 5.324453 2.521908 2.772826 18 H 2.634510 4.822511 5.888254 3.577291 3.849822 19 H 3.509639 5.430424 5.988129 2.772841 2.563464 16 17 18 19 16 H 0.000000 17 C 3.577321 0.000000 18 H 4.596206 1.098134 0.000000 19 H 3.849836 1.106247 1.743269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368804 0.7425270 0.6797395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1950029837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.000083 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 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) = -0.769366472798E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 16 0.005784544 0.000010668 -0.014636521 2 8 0.003191240 0.000020693 -0.006154808 3 8 0.004809298 0.000028425 -0.008384120 4 6 -0.000787424 -0.000574499 -0.000732870 5 6 -0.002994819 -0.000311306 0.007181276 6 6 -0.003003563 0.000290314 0.007189162 7 6 -0.000803467 0.000570612 -0.000725464 8 6 0.000584978 -0.000162702 -0.003631873 9 6 0.000592949 0.000170137 -0.003633039 10 1 0.000043211 -0.000045395 -0.000245495 11 1 0.000040891 0.000045227 -0.000244311 12 1 0.000139309 -0.000004161 -0.000493585 13 1 0.000140433 0.000005599 -0.000493713 14 6 -0.003570189 -0.001678801 0.009833822 15 1 0.000073180 -0.001349370 0.000804782 16 1 -0.000362419 0.000194827 0.001849824 17 6 -0.003586376 0.001642109 0.009856573 18 1 -0.000364013 -0.000199723 0.001851765 19 1 0.000072237 0.001347345 0.000808595 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636521 RMS 0.003695665 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003448519 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24374 NET REACTION COORDINATE UP TO THIS POINT = 4.88336 # 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 16 0 -1.622096 0.000032 0.169328 2 8 0 -3.014374 0.000442 -0.210101 3 8 0 -1.361321 -0.001455 1.592049 4 6 0 1.819090 -1.413242 -0.117989 5 6 0 0.702898 -0.711315 -0.566672 6 6 0 0.703146 0.712240 -0.565707 7 6 0 1.819760 1.413129 -0.116413 8 6 0 2.912068 0.697807 0.397915 9 6 0 2.911698 -0.699031 0.397221 10 1 0 1.823258 -2.501230 -0.110707 11 1 0 1.824481 2.501104 -0.107935 12 1 0 3.757535 1.240774 0.819114 13 1 0 3.756832 -1.242877 0.817955 14 6 0 -0.676485 -1.263526 -0.738695 15 1 0 -0.991249 -1.303485 -1.798601 16 1 0 -0.790739 -2.295957 -0.379484 17 6 0 -0.676156 1.265032 -0.736602 18 1 0 -0.790120 2.296867 -0.375617 19 1 0 -0.991052 1.306849 -1.796395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443054 0.000000 3 O 1.446423 2.445472 0.000000 4 C 3.731173 5.036800 3.877162 0.000000 5 C 2.540337 3.801559 3.070013 1.392803 0.000000 6 C 2.540526 3.801719 3.070390 2.442019 1.423556 7 C 3.731604 5.037193 3.878036 2.826371 2.442003 8 C 4.593233 5.998226 4.491857 2.432547 2.792218 9 C 4.593029 5.998036 4.491427 1.403329 2.409987 10 H 4.266755 5.447103 4.392015 1.088021 2.160303 11 H 4.267451 5.447777 4.393413 3.914363 3.433370 12 H 5.558966 6.961068 5.323838 3.417534 3.880962 13 H 5.558633 6.960745 5.323141 2.158671 3.395034 14 C 1.820787 2.709751 2.737552 2.575963 1.495736 15 H 2.443331 2.883849 3.650854 3.276356 2.176798 16 H 2.502782 3.201045 3.078514 2.767449 2.185654 17 C 1.820918 2.709918 2.737893 3.712423 2.415909 18 H 2.502919 3.201292 3.079004 4.543044 3.363743 19 H 2.443370 2.883897 3.651069 4.255917 2.907692 6 7 8 9 10 6 C 0.000000 7 C 1.392816 0.000000 8 C 2.410002 1.403337 0.000000 9 C 2.792242 2.432564 1.396838 0.000000 10 H 3.433376 3.914365 3.417315 2.165782 0.000000 11 H 2.160320 1.088019 2.165782 3.417322 5.002336 12 H 3.395051 2.158678 1.089512 2.157841 4.313768 13 H 3.880979 3.417551 2.157849 1.089512 2.486880 14 C 2.415980 3.712541 4.244576 3.805787 2.859195 15 H 2.907603 4.255763 4.905684 4.518849 3.493570 16 H 3.363871 4.543263 4.824703 4.106274 2.635785 17 C 1.495747 2.576075 3.805815 4.244502 4.563283 18 H 2.185639 2.767608 4.106281 4.824535 5.470070 19 H 2.176800 3.276324 4.518879 4.905809 5.026266 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.313774 2.483652 0.000000 14 C 4.563456 5.325301 4.698711 0.000000 15 H 5.026091 5.989711 5.421652 1.106378 0.000000 16 H 5.470367 5.884888 4.819049 1.099091 1.743301 17 C 2.859420 4.698772 5.325189 2.528559 2.797213 18 H 2.636191 4.819116 5.884655 3.580662 3.876579 19 H 3.493475 5.421654 5.989852 2.797232 2.610335 16 17 18 19 16 H 0.000000 17 C 3.580686 0.000000 18 H 4.592826 1.099082 0.000000 19 H 3.876593 1.106376 1.743307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489906 0.7448470 0.6799755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4459616327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000015 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 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) = -0.786785714234E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 16 0.002441387 0.000005849 -0.010899615 2 8 0.002006819 0.000018837 -0.006443834 3 8 0.004196384 0.000024345 -0.006450737 4 6 -0.000607846 -0.000440889 -0.000353738 5 6 -0.002536645 -0.000244825 0.006336500 6 6 -0.002544209 0.000225026 0.006343375 7 6 -0.000623289 0.000436732 -0.000345921 8 6 0.000769726 -0.000099347 -0.003575717 9 6 0.000777447 0.000106914 -0.003577329 10 1 0.000036011 -0.000033003 -0.000197541 11 1 0.000033708 0.000032825 -0.000196336 12 1 0.000175979 -0.000010097 -0.000526965 13 1 0.000177086 0.000011569 -0.000527125 14 6 -0.002091065 -0.002697187 0.007916131 15 1 0.000112481 -0.001251530 0.000710241 16 1 -0.000166430 0.000109915 0.001569135 17 6 -0.002101903 0.002668897 0.007935080 18 1 -0.000167458 -0.000114012 0.001570791 19 1 0.000111818 0.001249982 0.000713604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899615 RMS 0.002990714 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195205 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 5.12716 # 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 16 0 -1.621273 0.000034 0.163026 2 8 0 -3.012323 0.000465 -0.218777 3 8 0 -1.356307 -0.001425 1.584504 4 6 0 1.818193 -1.413929 -0.118337 5 6 0 0.698801 -0.711664 -0.556134 6 6 0 0.699037 0.712555 -0.555158 7 6 0 1.818837 1.413809 -0.116746 8 6 0 2.913672 0.697645 0.391613 9 6 0 2.913315 -0.698856 0.390917 10 1 0 1.823972 -2.501900 -0.114266 11 1 0 1.825147 2.501770 -0.111468 12 1 0 3.761702 1.240573 0.807758 13 1 0 3.761021 -1.242646 0.806595 14 6 0 -0.679292 -1.268554 -0.725810 15 1 0 -0.989009 -1.328630 -1.786135 16 1 0 -0.792918 -2.295456 -0.348442 17 6 0 -0.678978 1.270016 -0.723688 18 1 0 -0.792315 2.296287 -0.344541 19 1 0 -0.988822 1.331968 -1.783867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442495 0.000000 3 O 1.445963 2.448308 0.000000 4 C 3.729395 5.034330 3.869404 0.000000 5 C 2.531097 3.793861 3.051269 1.392078 0.000000 6 C 2.531267 3.793997 3.051616 2.442388 1.424219 7 C 3.729797 5.034685 3.870229 2.827739 2.442371 8 C 4.593979 5.998004 4.488252 2.432873 2.791063 9 C 4.593786 5.997830 4.487843 1.403553 2.408556 10 H 4.266882 5.446329 4.387752 1.087994 2.160140 11 H 4.267533 5.446939 4.389071 3.915711 3.434026 12 H 5.561568 6.962690 5.323524 3.417786 3.879793 13 H 5.561252 6.962392 5.322858 2.158568 3.393547 14 C 1.812920 2.703799 2.720573 2.574410 1.496013 15 H 2.442199 2.883905 3.641098 3.266375 2.177671 16 H 2.493401 3.195908 3.052256 2.765490 2.185579 17 C 1.813018 2.703922 2.720861 3.715625 2.419380 18 H 2.493506 3.196099 3.052668 4.542204 3.363921 19 H 2.442219 2.883914 3.641278 4.265358 2.920930 6 7 8 9 10 6 C 0.000000 7 C 1.392090 0.000000 8 C 2.408570 1.403561 0.000000 9 C 2.791087 2.432891 1.396502 0.000000 10 H 3.434034 3.915713 3.417668 2.166298 0.000000 11 H 2.160156 1.087992 2.166297 3.417676 5.003671 12 H 3.393561 2.158574 1.089542 2.157523 4.314051 13 H 3.879810 3.417805 2.157531 1.089541 2.487140 14 C 2.419444 3.715734 4.245464 3.805057 2.856826 15 H 2.920828 4.265188 4.907066 4.512682 3.476287 16 H 3.364044 4.542421 4.821322 4.102675 2.635445 17 C 1.496024 2.574516 3.805080 4.245393 4.567658 18 H 2.185565 2.765641 4.102672 4.821148 5.469971 19 H 2.177674 3.266334 4.512709 4.907200 5.039636 11 12 13 14 15 11 H 0.000000 12 H 2.487134 0.000000 13 H 4.314058 2.483219 0.000000 14 C 4.567819 5.326347 4.697373 0.000000 15 H 5.039438 5.991522 5.412248 1.106265 0.000000 16 H 5.470264 5.880889 4.814652 1.099929 1.743607 17 C 2.857038 4.697427 5.326239 2.538571 2.824513 18 H 2.635839 4.814705 5.880648 3.586953 3.906008 19 H 3.476172 5.412241 5.991672 2.824537 2.660599 16 17 18 19 16 H 0.000000 17 C 3.586973 0.000000 18 H 4.591744 1.099922 0.000000 19 H 3.906025 1.106265 1.743612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591789 0.7467747 0.6798301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6374493595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000113 -0.000001 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 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) = -0.801508108599E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000220093 0.000002784 -0.008121776 2 8 0.001132969 0.000016548 -0.006443098 3 8 0.003257644 0.000020472 -0.004872879 4 6 -0.000404173 -0.000309602 -0.000059684 5 6 -0.002040789 -0.000185482 0.005484416 6 6 -0.002046953 0.000167414 0.005489918 7 6 -0.000418404 0.000305513 -0.000051631 8 6 0.001007515 -0.000060927 -0.003473254 9 6 0.001014738 0.000068381 -0.003475506 10 1 0.000028621 -0.000021801 -0.000138377 11 1 0.000026430 0.000021614 -0.000137147 12 1 0.000203449 -0.000012249 -0.000540296 13 1 0.000204506 0.000013689 -0.000540553 14 6 -0.001177573 -0.002939453 0.006491134 15 1 0.000137184 -0.001107238 0.000627416 16 1 -0.000048637 0.000073458 0.001312056 17 6 -0.001184210 0.002917675 0.006505664 18 1 -0.000049220 -0.000076860 0.001313351 19 1 0.000136810 0.001106066 0.000630245 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121776 RMS 0.002479320 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005015911 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.37111 # 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 16 0 -1.621686 0.000036 0.157508 2 8 0 -3.011045 0.000490 -0.228759 3 8 0 -1.352096 -0.001395 1.577861 4 6 0 1.817576 -1.414481 -0.118226 5 6 0 0.695021 -0.711960 -0.545502 6 6 0 0.695246 0.712816 -0.544516 7 6 0 1.818191 1.414353 -0.116618 8 6 0 2.916066 0.697517 0.384467 9 6 0 2.915724 -0.698712 0.383765 10 1 0 1.824642 -2.502429 -0.116935 11 1 0 1.825764 2.502293 -0.114106 12 1 0 3.767219 1.240351 0.794368 13 1 0 3.766564 -1.242389 0.793197 14 6 0 -0.681111 -1.274387 -0.713280 15 1 0 -0.985999 -1.354183 -1.773444 16 1 0 -0.793380 -2.295462 -0.317969 17 6 0 -0.680808 1.275808 -0.711131 18 1 0 -0.792787 2.296217 -0.314038 19 1 0 -0.985820 1.357500 -1.771115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442054 0.000000 3 O 1.445712 2.452752 0.000000 4 C 3.728996 5.032886 3.862686 0.000000 5 C 2.523548 3.787194 3.033853 1.391485 0.000000 6 C 2.523701 3.787309 3.034171 2.442691 1.424777 7 C 3.729369 5.033201 3.863460 2.828834 2.442675 8 C 4.596650 5.999379 4.486633 2.433088 2.790073 9 C 4.596469 5.999221 4.486246 1.403655 2.407329 10 H 4.267883 5.446189 4.383967 1.087971 2.159974 11 H 4.268486 5.446732 4.385202 3.916784 3.434546 12 H 5.566352 6.966270 5.325710 3.417905 3.878811 13 H 5.566055 6.965998 5.325077 2.158440 3.392322 14 C 1.807514 2.699753 2.705560 2.572383 1.496066 15 H 2.442659 2.884788 3.632534 3.256288 2.178559 16 H 2.486259 3.193335 3.028049 2.762810 2.185083 17 C 1.807590 2.699838 2.705801 3.719020 2.423130 18 H 2.486338 3.193479 3.028387 4.541103 3.363968 19 H 2.442667 2.884766 3.632684 4.274921 2.934283 6 7 8 9 10 6 C 0.000000 7 C 1.391495 0.000000 8 C 2.407340 1.403663 0.000000 9 C 2.790097 2.433106 1.396229 0.000000 10 H 3.434554 3.916787 3.417932 2.166691 0.000000 11 H 2.159989 1.087969 2.166691 3.417941 5.004722 12 H 3.392333 2.158444 1.089564 2.157222 4.314219 13 H 3.878827 3.417923 2.157230 1.089563 2.487389 14 C 2.423184 3.719119 4.246545 3.804225 2.853509 15 H 2.934166 4.274733 4.908377 4.506288 3.458640 16 H 3.364085 4.541319 4.817814 4.098718 2.633874 17 C 1.496076 2.572477 3.804242 4.246477 4.572244 18 H 2.185068 2.762946 4.098701 4.817633 5.469624 19 H 2.178565 3.256236 4.506310 4.908519 5.053123 11 12 13 14 15 11 H 0.000000 12 H 2.487382 0.000000 13 H 4.314226 2.482741 0.000000 14 C 4.572390 5.327716 4.695989 0.000000 15 H 5.052902 5.993192 5.402499 1.106016 0.000000 16 H 5.469911 5.876933 4.810067 1.100667 1.743994 17 C 2.853701 4.696034 5.327611 2.550196 2.852806 18 H 2.634246 4.810101 5.876682 3.594591 3.936067 19 H 3.458502 5.402482 5.993352 2.852840 2.711684 16 17 18 19 16 H 0.000000 17 C 3.594610 0.000000 18 H 4.591681 1.100663 0.000000 19 H 3.936089 1.106016 1.743997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680987 0.7482264 0.6793072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7766505788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000194 -0.000001 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 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) = -0.814064681113E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-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 16 -0.001121219 0.000001399 -0.006085359 2 8 0.000558228 0.000014058 -0.006218043 3 8 0.002100523 0.000016953 -0.003625487 4 6 -0.000192120 -0.000194693 0.000146717 5 6 -0.001563318 -0.000138461 0.004695962 6 6 -0.001568115 0.000122431 0.004700087 7 6 -0.000204734 0.000190912 0.000154805 8 6 0.001251792 -0.000038077 -0.003346804 9 6 0.001258348 0.000045201 -0.003349769 10 1 0.000023275 -0.000013036 -0.000078740 11 1 0.000021281 0.000012846 -0.000077503 12 1 0.000220816 -0.000012060 -0.000536970 13 1 0.000221800 0.000013414 -0.000537362 14 6 -0.000654432 -0.002700822 0.005430646 15 1 0.000144859 -0.000938095 0.000555003 16 1 0.000008389 0.000065606 0.001086819 17 6 -0.000658194 0.002683693 0.005440996 18 1 0.000008103 -0.000068413 0.001087719 19 1 0.000144718 0.000937145 0.000557282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218043 RMS 0.002092642 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005769350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.61513 # 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 16 0 -1.623100 0.000037 0.152685 2 8 0 -3.010381 0.000513 -0.239852 3 8 0 -1.349414 -0.001367 1.572153 4 6 0 1.817361 -1.414879 -0.117697 5 6 0 0.691717 -0.712208 -0.534899 6 6 0 0.691931 0.713027 -0.533904 7 6 0 1.817947 1.414742 -0.116070 8 6 0 2.919425 0.697408 0.376450 9 6 0 2.919097 -0.698587 0.375739 10 1 0 1.825310 -2.502807 -0.118430 11 1 0 1.826378 2.502664 -0.115565 12 1 0 3.774124 1.240155 0.779064 13 1 0 3.773497 -1.242156 0.777879 14 6 0 -0.682260 -1.280309 -0.700947 15 1 0 -0.982427 -1.379038 -1.760551 16 1 0 -0.792854 -2.295462 -0.288467 17 6 0 -0.681963 1.281692 -0.698778 18 1 0 -0.792266 2.296145 -0.284510 19 1 0 -0.982251 1.382333 -1.758168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441747 0.000000 3 O 1.445613 2.458084 0.000000 4 C 3.729861 5.032429 3.857729 0.000000 5 C 2.517626 3.781607 3.018473 1.390999 0.000000 6 C 2.517763 3.781701 3.018763 2.442909 1.425235 7 C 3.730204 5.032705 3.858450 2.829622 2.442893 8 C 4.601187 6.002340 4.487870 2.433204 2.789311 9 C 4.601020 6.002200 4.487506 1.403701 2.406381 10 H 4.269574 5.446583 4.381113 1.087957 2.159798 11 H 4.270129 5.447058 4.382262 3.917554 3.434923 12 H 5.573174 6.971686 5.331136 3.417939 3.878073 13 H 5.572896 6.971442 5.330539 2.158323 3.391401 14 C 1.803650 2.696898 2.692169 2.570291 1.496036 15 H 2.443927 2.885877 3.624855 3.246392 2.179367 16 H 2.480572 3.192380 3.005751 2.760038 2.184348 17 C 1.803708 2.696954 2.692370 3.722334 2.426827 18 H 2.480632 3.192484 3.006023 4.539788 3.363790 19 H 2.443928 2.885831 3.624979 4.284083 2.947143 6 7 8 9 10 6 C 0.000000 7 C 1.391008 0.000000 8 C 2.406390 1.403708 0.000000 9 C 2.789332 2.433221 1.395995 0.000000 10 H 3.434931 3.917556 3.418094 2.166975 0.000000 11 H 2.159810 1.087955 2.166975 3.418102 5.005471 12 H 3.391410 2.158326 1.089579 2.156957 4.314294 13 H 3.878087 3.417956 2.156964 1.089579 2.487577 14 C 2.426869 3.722421 4.247856 3.803607 2.849866 15 H 2.947011 4.283879 4.909465 4.499849 3.441338 16 H 3.363902 4.540002 4.814603 4.095090 2.631861 17 C 1.496045 2.570371 3.803616 4.247791 4.576642 18 H 2.184331 2.760155 4.095055 4.814412 5.468933 19 H 2.179376 3.246328 4.499865 4.909613 5.066108 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 4.314301 2.482311 0.000000 14 C 4.576770 5.329403 4.694907 0.000000 15 H 5.065863 5.994546 5.392696 1.105716 0.000000 16 H 5.469213 5.873457 4.806049 1.101320 1.744363 17 C 2.850033 4.694939 5.329301 2.562002 2.880472 18 H 2.632202 4.806061 5.873196 3.602297 3.965076 19 H 3.441174 5.392667 5.994715 2.880516 2.761371 16 17 18 19 16 H 0.000000 17 C 3.602316 0.000000 18 H 4.591609 1.101317 0.000000 19 H 3.965106 1.105716 1.744366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763536 0.7491477 0.6784181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8715304220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000256 -0.000001 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.824825712417E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 16 -0.001864666 0.000001087 -0.004560633 2 8 0.000217573 0.000011605 -0.005853948 3 8 0.000849435 0.000013850 -0.002625091 4 6 0.000012047 -0.000103134 0.000273655 5 6 -0.001137701 -0.000103932 0.004011743 6 6 -0.001141308 0.000090043 0.004014717 7 6 0.000001209 0.000099802 0.000281588 8 6 0.001463070 -0.000024207 -0.003211586 9 6 0.001468902 0.000030826 -0.003215210 10 1 0.000021540 -0.000006704 -0.000028069 11 1 0.000019794 0.000006509 -0.000026854 12 1 0.000229006 -0.000010946 -0.000522711 13 1 0.000229896 0.000012184 -0.000523249 14 6 -0.000353889 -0.002253948 0.004606043 15 1 0.000141098 -0.000766794 0.000488905 16 1 0.000029435 0.000068369 0.000893350 17 6 -0.000355869 0.002240108 0.004612831 18 1 0.000029316 -0.000070654 0.000893863 19 1 0.000141112 0.000765935 0.000490656 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853948 RMS 0.001791606 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006345166 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 5.85914 # 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 16 0 -1.625304 0.000038 0.148522 2 8 0 -3.010153 0.000535 -0.251845 3 8 0 -1.348960 -0.001341 1.567466 4 6 0 1.817652 -1.415126 -0.116831 5 6 0 0.688997 -0.712411 -0.524391 6 6 0 0.689203 0.713194 -0.523390 7 6 0 1.818211 1.414980 -0.115181 8 6 0 2.923834 0.697311 0.367556 9 6 0 2.923522 -0.698472 0.366835 10 1 0 1.826080 -2.503044 -0.118698 11 1 0 1.827092 2.502894 -0.115793 12 1 0 3.782380 1.240011 0.761994 13 1 0 3.781782 -1.241973 0.760789 14 6 0 -0.682922 -1.285839 -0.688780 15 1 0 -0.978459 -1.402292 -1.747580 16 1 0 -0.791853 -2.295173 -0.260351 17 6 0 -0.682629 1.287185 -0.686595 18 1 0 -0.791267 2.295788 -0.256378 19 1 0 -0.978283 1.405563 -1.745150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441561 0.000000 3 O 1.445605 2.463628 0.000000 4 C 3.731897 5.032894 3.855266 0.000000 5 C 2.513242 3.777073 3.005787 1.390603 0.000000 6 C 2.513364 3.777149 3.006051 2.443038 1.425606 7 C 3.732210 5.033132 3.855935 2.830107 2.443025 8 C 4.607475 6.006776 4.492735 2.433241 2.788796 9 C 4.607320 6.006652 4.492394 1.403736 2.405739 10 H 4.271870 5.447456 4.379788 1.087952 2.159609 11 H 4.272375 5.447866 4.380851 3.918032 3.435171 12 H 5.581839 6.978729 5.340448 3.417929 3.877596 13 H 5.581581 6.978512 5.339888 2.158241 3.390788 14 C 1.800733 2.694749 2.680334 2.568406 1.495996 15 H 2.445432 2.886680 3.617937 3.236935 2.180031 16 H 2.475846 3.192367 2.985457 2.757643 2.183522 17 C 1.800779 2.694781 2.680502 3.725389 2.430237 18 H 2.475890 3.192438 2.985671 4.538372 3.363373 19 H 2.445430 2.886617 3.618039 4.292431 2.959035 6 7 8 9 10 6 C 0.000000 7 C 1.390610 0.000000 8 C 2.405746 1.403741 0.000000 9 C 2.788814 2.433256 1.395784 0.000000 10 H 3.435178 3.918034 3.418154 2.167164 0.000000 11 H 2.159618 1.087950 2.167164 3.418162 5.005939 12 H 3.390795 2.158243 1.089589 2.156734 4.314300 13 H 3.877607 3.417944 2.156741 1.089589 2.487683 14 C 2.430270 3.725467 4.249402 3.803388 2.846343 15 H 2.958888 4.292215 4.910196 4.493503 3.424960 16 H 3.363479 4.538584 4.812022 4.092289 2.629990 17 C 1.496003 2.568471 3.803388 4.249338 4.580607 18 H 2.183504 2.757740 4.092236 4.811824 5.467929 19 H 2.180041 3.236860 4.493513 4.910348 5.078090 11 12 13 14 15 11 H 0.000000 12 H 2.487676 0.000000 13 H 4.314306 2.481985 0.000000 14 C 4.580718 5.331376 4.694332 0.000000 15 H 5.077826 5.995440 5.383076 1.105424 0.000000 16 H 5.468201 5.870802 4.803133 1.101895 1.744680 17 C 2.846483 4.694352 5.331278 2.573025 2.906284 18 H 2.630297 4.803123 5.870533 3.609261 3.991807 19 H 3.424773 5.383036 5.995614 2.906338 2.807855 16 17 18 19 16 H 0.000000 17 C 3.609280 0.000000 18 H 4.590963 1.101894 0.000000 19 H 3.991845 1.105424 1.744683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842766 0.7495009 0.6771775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9268075216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000305 -0.000001 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 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) = -0.834118547485E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-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 16 -0.002232377 0.000001241 -0.003387498 2 8 0.000040696 0.000009370 -0.005430442 3 8 -0.000376548 0.000011198 -0.001806767 4 6 0.000195834 -0.000036632 0.000333533 5 6 -0.000779348 -0.000078863 0.003446338 6 6 -0.000782029 0.000067059 0.003448490 7 6 0.000186733 0.000033784 0.000341174 8 6 0.001617438 -0.000015026 -0.003075396 9 6 0.001622544 0.000021033 -0.003079508 10 1 0.000023693 -0.000002254 0.000008219 11 1 0.000022210 0.000002060 0.000009390 12 1 0.000229684 -0.000009847 -0.000502707 13 1 0.000230470 0.000010960 -0.000503363 14 6 -0.000164966 -0.001774716 0.003939766 15 1 0.000132142 -0.000610024 0.000426539 16 1 0.000033783 0.000070490 0.000730281 17 6 -0.000165940 0.001763290 0.003943693 18 1 0.000033737 -0.000072308 0.000730454 19 1 0.000132246 0.000609186 0.000427803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430442 RMS 0.001562014 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006617232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.10309 # 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 16 0 -1.628106 0.000040 0.145032 2 8 0 -3.010188 0.000555 -0.264483 3 8 0 -1.351268 -0.001316 1.563916 4 6 0 1.818520 -1.415242 -0.115747 5 6 0 0.686929 -0.712575 -0.514051 6 6 0 0.687128 0.713323 -0.513043 7 6 0 1.819051 1.415088 -0.114074 8 6 0 2.929256 0.697223 0.357860 9 6 0 2.928959 -0.698365 0.357125 10 1 0 1.827082 -2.503162 -0.117919 11 1 0 1.828042 2.503005 -0.114971 12 1 0 3.791828 1.239926 0.743421 13 1 0 3.791260 -1.241851 0.742190 14 6 0 -0.683172 -1.290697 -0.676872 15 1 0 -0.974209 -1.423252 -1.734765 16 1 0 -0.790659 -2.294523 -0.234098 17 6 0 -0.682882 1.292009 -0.674679 18 1 0 -0.790073 2.295077 -0.230120 19 1 0 -0.974029 1.426495 -1.732297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441476 0.000000 3 O 1.445640 2.468818 0.000000 4 C 3.735004 5.034185 3.855906 0.000000 5 C 2.510298 3.773528 2.996345 1.390282 0.000000 6 C 2.510407 3.773588 2.996586 2.443089 1.425898 7 C 3.735289 5.034389 3.856524 2.830331 2.443078 8 C 4.615291 6.012458 4.501712 2.433217 2.788510 9 C 4.615148 6.012350 4.501396 1.403779 2.405379 10 H 4.274750 5.448785 4.380606 1.087956 2.159415 11 H 4.275207 5.449135 4.381586 3.918259 3.435310 12 H 5.592054 6.987083 5.354001 3.417899 3.877356 13 H 5.591817 6.986891 5.353480 2.158199 3.390448 14 C 1.798451 2.693028 2.670204 2.566873 1.495966 15 H 2.446829 2.886895 3.611837 3.228098 2.180501 16 H 2.471857 3.192901 2.967480 2.755894 2.182705 17 C 1.798488 2.693040 2.670345 3.728086 2.433216 18 H 2.471888 3.192948 2.967646 4.536993 3.362755 19 H 2.446825 2.886819 3.611922 4.299655 2.969600 6 7 8 9 10 6 C 0.000000 7 C 1.390287 0.000000 8 C 2.405384 1.403784 0.000000 9 C 2.788524 2.433230 1.395588 0.000000 10 H 3.435316 3.918260 3.418131 2.167277 0.000000 11 H 2.159423 1.087954 2.167277 3.418138 5.006168 12 H 3.390453 2.158200 1.089594 2.156558 4.314260 13 H 3.877363 3.417911 2.156563 1.089593 2.487707 14 C 2.433241 3.728154 4.251133 3.803617 2.843216 15 H 2.969444 4.299431 4.910451 4.487336 3.409931 16 H 3.362856 4.537202 4.810272 4.090577 2.628611 17 C 1.495972 2.566923 3.803610 4.251071 4.584018 18 H 2.182685 2.755971 4.090510 4.810068 5.466734 19 H 2.180513 3.228013 4.487341 4.910604 5.088678 11 12 13 14 15 11 H 0.000000 12 H 2.487702 0.000000 13 H 4.314266 2.481777 0.000000 14 C 4.584114 5.333565 4.694323 0.000000 15 H 5.088402 5.995751 5.373816 1.105174 0.000000 16 H 5.466997 5.869161 4.801586 1.102392 1.744937 17 C 2.843329 4.694331 5.333470 2.582707 2.929385 18 H 2.628882 4.801556 5.868888 3.615078 4.015449 19 H 3.409724 5.373768 5.995926 2.929446 2.849748 16 17 18 19 16 H 0.000000 17 C 3.615099 0.000000 18 H 4.589601 1.102392 0.000000 19 H 4.015495 1.105174 1.744939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919323 0.7492768 0.6756157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9449445637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000346 -0.000001 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.842269053306E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 16 -0.002375474 0.000001459 -0.002473990 2 8 -0.000028693 0.000007473 -0.005010825 3 8 -0.001477095 0.000009025 -0.001142321 4 6 0.000351243 0.000006889 0.000340745 5 6 -0.000491828 -0.000059980 0.002996325 6 6 -0.000493842 0.000050077 0.002997921 7 6 0.000343711 -0.000009280 0.000348030 8 6 0.001708196 -0.000008193 -0.002941758 9 6 0.001712618 0.000013558 -0.002946143 10 1 0.000028786 0.000000822 0.000029318 11 1 0.000027555 -0.000001006 0.000030429 12 1 0.000224808 -0.000009100 -0.000480316 13 1 0.000225489 0.000010089 -0.000481050 14 6 -0.000031715 -0.001349809 0.003400017 15 1 0.000121863 -0.000477295 0.000368349 16 1 0.000032291 0.000067776 0.000597208 17 6 -0.000032181 0.001340228 0.003401756 18 1 0.000032259 -0.000069189 0.000597116 19 1 0.000122010 0.000476455 0.000369191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010825 RMS 0.001397248 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471697 at pt 47 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 = 0.24392 NET REACTION COORDINATE UP TO THIS POINT = 6.34701 # 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 16 0 -1.631317 0.000042 0.142228 2 8 0 -3.010328 0.000574 -0.277484 3 8 0 -1.356544 -0.001294 1.561563 4 6 0 1.819973 -1.415259 -0.114592 5 6 0 0.685526 -0.712700 -0.503966 6 6 0 0.685718 0.713416 -0.502953 7 6 0 1.820479 1.415097 -0.112893 8 6 0 2.935516 0.697143 0.347540 9 6 0 2.935234 -0.698267 0.346789 10 1 0 1.828433 -2.503191 -0.116445 11 1 0 1.829344 2.503026 -0.113450 12 1 0 3.802173 1.239893 0.723762 13 1 0 3.801634 -1.241780 0.722499 14 6 0 -0.683046 -1.294767 -0.665365 15 1 0 -0.969770 -1.441517 -1.722365 16 1 0 -0.789397 -2.293568 -0.210086 17 6 0 -0.682757 1.296047 -0.663169 18 1 0 -0.788813 2.294068 -0.206113 19 1 0 -0.969584 1.444729 -1.719870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441467 0.000000 3 O 1.445688 2.473276 0.000000 4 C 3.739042 5.036161 3.859929 0.000000 5 C 2.508651 3.770860 2.990410 1.390026 0.000000 6 C 2.508748 3.770907 2.990631 2.443075 1.426116 7 C 3.739300 5.036334 3.860498 2.830356 2.443067 8 C 4.624291 6.019047 4.514803 2.433155 2.788400 9 C 4.624161 6.018953 4.514510 1.403836 2.405240 10 H 4.278195 5.450538 4.383979 1.087967 2.159228 11 H 4.278607 5.450834 4.384880 3.918296 3.435362 12 H 5.603412 6.996325 5.371668 3.417863 3.877296 13 H 5.603195 6.996158 5.371186 2.158193 3.390321 14 C 1.796651 2.691579 2.661932 2.565730 1.495941 15 H 2.447946 2.886379 3.606663 3.219982 2.180751 16 H 2.468522 3.193769 2.952104 2.754879 2.181950 17 C 1.796681 2.691578 2.662051 3.730385 2.435695 18 H 2.468544 3.193797 2.952234 4.535774 3.362000 19 H 2.447942 2.886295 3.606733 4.305586 2.978642 6 7 8 9 10 6 C 0.000000 7 C 1.390030 0.000000 8 C 2.405243 1.403839 0.000000 9 C 2.788410 2.433165 1.395410 0.000000 10 H 3.435367 3.918297 3.418048 2.167335 0.000000 11 H 2.159235 1.087965 2.167335 3.418053 5.006217 12 H 3.390324 2.158194 1.089594 2.156422 4.314194 13 H 3.877300 3.417872 2.156427 1.089594 2.487671 14 C 2.435712 3.730446 4.252961 3.804237 2.840621 15 H 2.978480 4.305360 4.910156 4.481391 3.396479 16 H 3.362097 4.535978 4.809395 4.089984 2.627878 17 C 1.495945 2.565768 3.804224 4.252900 4.586850 18 H 2.181930 2.754938 4.089906 4.809189 5.465502 19 H 2.180764 3.219892 4.481392 4.910307 5.097641 11 12 13 14 15 11 H 0.000000 12 H 2.487666 0.000000 13 H 4.314199 2.481673 0.000000 14 C 4.586932 5.335857 4.694820 0.000000 15 H 5.097358 5.995409 5.365030 1.104986 0.000000 16 H 5.465753 5.868555 4.801410 1.102811 1.745139 17 C 2.840711 4.694819 5.335767 2.590816 2.949327 18 H 2.628116 4.801365 5.868283 3.619646 4.035637 19 H 3.396259 5.364975 5.995583 2.949394 2.886247 16 17 18 19 16 H 0.000000 17 C 3.619668 0.000000 18 H 4.587638 1.102812 0.000000 19 H 4.035688 1.104985 1.745140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992345 0.7485152 0.6737883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9289180505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 -0.000001 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 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) = -0.849585630262E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-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 16 -0.002392071 0.000001557 -0.001767673 2 8 -0.000031747 0.000005960 -0.004636564 3 8 -0.002385613 0.000007336 -0.000622414 4 6 0.000474465 0.000032162 0.000311229 5 6 -0.000271180 -0.000045158 0.002646831 6 6 -0.000272714 0.000036895 0.002648094 7 6 0.000468254 -0.000034130 0.000318112 8 6 0.001742458 -0.000002818 -0.002812812 9 6 0.001746278 0.000007561 -0.002817263 10 1 0.000035247 0.000002821 0.000037877 11 1 0.000034233 -0.000002995 0.000038926 12 1 0.000216475 -0.000008620 -0.000457286 13 1 0.000217050 0.000009502 -0.000458054 14 6 0.000067776 -0.001008985 0.002975129 15 1 0.000111990 -0.000371970 0.000316939 16 1 0.000029725 0.000061054 0.000493237 17 6 0.000067545 0.001000827 0.002975291 18 1 0.000029680 -0.000062137 0.000492955 19 1 0.000112149 0.000371136 0.000317446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636564 RMS 0.001287060 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005935644 at pt 47 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.59095 # 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 16 0 -1.634768 0.000044 0.140081 2 8 0 -3.010440 0.000589 -0.290600 3 8 0 -1.364604 -0.001275 1.560342 4 6 0 1.821957 -1.415209 -0.113502 5 6 0 0.684734 -0.712789 -0.494215 6 6 0 0.684922 0.713476 -0.493197 7 6 0 1.822441 1.415040 -0.111778 8 6 0 2.942361 0.697073 0.336829 9 6 0 2.942091 -0.698180 0.336061 10 1 0 1.830187 -2.503158 -0.114667 11 1 0 1.831055 2.502986 -0.111625 12 1 0 3.813049 1.239897 0.703505 13 1 0 3.812537 -1.241749 0.702208 14 6 0 -0.682582 -1.298065 -0.654347 15 1 0 -0.965236 -1.457070 -1.710545 16 1 0 -0.788108 -2.292411 -0.188408 17 6 0 -0.682293 1.299316 -0.652153 18 1 0 -0.787526 2.292865 -0.184448 19 1 0 -0.965043 1.460247 -1.708032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441513 0.000000 3 O 1.445729 2.476845 0.000000 4 C 3.743821 5.038642 3.867188 0.000000 5 C 2.508097 3.768910 2.987849 1.389825 0.000000 6 C 2.508184 3.768946 2.988051 2.443014 1.426265 7 C 3.744054 5.038788 3.867711 2.830251 2.443009 8 C 4.634076 6.026159 4.531514 2.433072 2.788408 9 C 4.633958 6.026078 4.531244 1.403901 2.405251 10 H 4.282152 5.452648 4.389962 1.087981 2.159060 11 H 4.282522 5.452898 4.390789 3.918206 3.435350 12 H 5.615460 7.006007 5.392844 3.417826 3.877353 13 H 5.615262 7.005861 5.392399 2.158212 3.390336 14 C 1.795233 2.690305 2.655497 2.564947 1.495910 15 H 2.448728 2.885113 3.602435 3.212592 2.180784 16 H 2.465784 3.194848 2.939350 2.754549 2.181282 17 C 1.795257 2.690293 2.655601 3.732300 2.437678 18 H 2.465799 3.194862 2.939454 4.534782 3.361169 19 H 2.448723 2.885024 3.602494 4.310238 2.986169 6 7 8 9 10 6 C 0.000000 7 C 1.389828 0.000000 8 C 2.405253 1.403904 0.000000 9 C 2.788414 2.433080 1.395253 0.000000 10 H 3.435353 3.918208 3.417932 2.167356 0.000000 11 H 2.159065 1.087980 2.167356 3.417936 5.006145 12 H 3.390338 2.158212 1.089590 2.156322 4.314117 13 H 3.877354 3.417834 2.156326 1.089590 2.487599 14 C 2.437691 3.732354 4.254787 3.805132 2.838576 15 H 2.986005 4.310014 4.909316 4.475681 3.384600 16 H 3.361261 4.534980 4.809292 4.090358 2.627798 17 C 1.495912 2.564974 3.805115 4.254729 4.589146 18 H 2.181261 2.754593 4.090273 4.809088 5.464351 19 H 2.180797 3.212498 4.475678 4.909463 5.104969 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 4.314121 2.481646 0.000000 14 C 4.589216 5.338137 4.695691 0.000000 15 H 5.104687 5.994437 5.356758 1.104866 0.000000 16 H 5.464590 5.868846 4.802398 1.103159 1.745300 17 C 2.838646 4.695683 5.338053 2.597382 2.966128 18 H 2.628006 4.802342 5.868580 3.623065 4.052477 19 H 3.384373 5.356700 5.994607 2.966197 2.917318 16 17 18 19 16 H 0.000000 17 C 3.623087 0.000000 18 H 4.585278 1.103160 0.000000 19 H 4.052531 1.104866 1.745300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060790 0.7473035 0.6717691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8837255858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000399 -0.000001 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.856324146015E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 16 -0.002343284 0.000001537 -0.001230449 2 8 0.000002532 0.000004808 -0.004325577 3 8 -0.003079356 0.000006065 -0.000236154 4 6 0.000565577 0.000044968 0.000260510 5 6 -0.000108453 -0.000033441 0.002377807 6 6 -0.000109659 0.000026519 0.002378862 7 6 0.000560434 -0.000046570 0.000266991 8 6 0.001734336 0.000001177 -0.002690337 9 6 0.001737628 0.000003025 -0.002694706 10 1 0.000041597 0.000003953 0.000038000 11 1 0.000040768 -0.000004113 0.000038982 12 1 0.000206495 -0.000008207 -0.000434574 13 1 0.000206977 0.000008995 -0.000435340 14 6 0.000141372 -0.000752559 0.002653165 15 1 0.000103125 -0.000292773 0.000274917 16 1 0.000027737 0.000053134 0.000415430 17 6 0.000141221 0.000745496 0.002652269 18 1 0.000027670 -0.000053969 0.000415024 19 1 0.000103283 0.000291954 0.000275179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325577 RMS 0.001216107 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005226336 at pt 47 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.83497 # 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 16 0 -1.638327 0.000047 0.138514 2 8 0 -3.010431 0.000603 -0.303674 3 8 0 -1.374998 -0.001257 1.560081 4 6 0 1.824378 -1.415122 -0.112576 5 6 0 0.684459 -0.712844 -0.484835 6 6 0 0.684643 0.713506 -0.483814 7 6 0 1.824842 1.414947 -0.110825 8 6 0 2.949537 0.697014 0.325939 9 6 0 2.949281 -0.698105 0.325153 10 1 0 1.832334 -2.503089 -0.112903 11 1 0 1.833164 2.502909 -0.109815 12 1 0 3.824121 1.239925 0.683074 13 1 0 3.823635 -1.241744 0.681741 14 6 0 -0.681837 -1.300697 -0.643811 15 1 0 -0.960696 -1.470229 -1.699322 16 1 0 -0.786793 -2.291138 -0.168833 17 6 0 -0.681549 1.301919 -0.641622 18 1 0 -0.786214 2.291552 -0.164894 19 1 0 -0.960495 1.473369 -1.696800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441596 0.000000 3 O 1.445752 2.479563 0.000000 4 C 3.749144 5.041446 3.877216 0.000000 5 C 2.508409 3.767498 2.988210 1.389672 0.000000 6 C 2.508487 3.767526 2.988396 2.442923 1.426351 7 C 3.749354 5.041570 3.877697 2.830070 2.442919 8 C 4.644286 6.033459 4.551076 2.432981 2.788483 9 C 4.644179 6.033389 4.550827 1.403968 2.405351 10 H 4.286535 5.455020 4.398296 1.087996 2.158917 11 H 4.286868 5.455230 4.399057 3.918042 3.435293 12 H 5.627805 7.015747 5.416688 3.417792 3.877473 13 H 5.627626 7.015621 5.416278 2.158246 3.390437 14 C 1.794112 2.689131 2.650690 2.564453 1.495863 15 H 2.449191 2.883158 3.599061 3.205844 2.180629 16 H 2.463554 3.196064 2.928939 2.754775 2.180699 17 C 1.794132 2.689113 2.650781 3.733882 2.439228 18 H 2.463565 3.196068 2.929024 4.534023 3.360303 19 H 2.449186 2.883067 3.599112 4.313776 2.992367 6 7 8 9 10 6 C 0.000000 7 C 1.389674 0.000000 8 C 2.405352 1.403970 0.000000 9 C 2.788486 2.432987 1.395118 0.000000 10 H 3.435295 3.918043 3.417803 2.167356 0.000000 11 H 2.158921 1.087995 2.167356 3.417807 5.005999 12 H 3.390438 2.158246 1.089585 2.156249 4.314041 13 H 3.877473 3.417798 2.156252 1.089585 2.487515 14 C 2.439237 3.733930 4.256541 3.806182 2.837017 15 H 2.992206 4.313558 4.908008 4.470189 3.374098 16 H 3.360390 4.534211 4.809783 4.091458 2.628284 17 C 1.495865 2.564472 3.806162 4.256486 4.590995 18 H 2.180678 2.754809 4.091370 4.809585 5.463339 19 H 2.180643 3.205750 4.470185 4.908150 5.110855 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 4.314043 2.481669 0.000000 14 C 4.591056 5.340322 4.696791 0.000000 15 H 5.110579 5.992931 5.348971 1.104811 0.000000 16 H 5.463565 5.869811 4.804243 1.103446 1.745431 17 C 2.837072 4.696778 5.340243 2.602617 2.980178 18 H 2.628468 4.804182 5.869555 3.625535 4.066437 19 H 3.373871 5.348911 5.993096 2.980248 2.943599 16 17 18 19 16 H 0.000000 17 C 3.625557 0.000000 18 H 4.582691 1.103448 0.000000 19 H 4.066493 1.104810 1.745432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124197 0.7457518 0.6696311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8157475995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000412 -0.000001 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 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) = -0.862666900190E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 16 -0.002264751 0.000001433 -0.000829234 2 8 0.000055617 0.000003955 -0.004076769 3 8 -0.003573138 0.000005140 0.000036666 4 6 0.000628116 0.000050460 0.000201461 5 6 0.000007642 -0.000024202 0.002169076 6 6 0.000006660 0.000018338 0.002169998 7 6 0.000623823 -0.000051772 0.000207546 8 6 0.001698050 0.000004098 -0.002575785 9 6 0.001700887 -0.000000334 -0.002579970 10 1 0.000046931 0.000004472 0.000033468 11 1 0.000046245 -0.000004609 0.000034391 12 1 0.000196030 -0.000007745 -0.000412836 13 1 0.000196436 0.000008454 -0.000413573 14 6 0.000193724 -0.000568002 0.002416576 15 1 0.000095387 -0.000235609 0.000243063 16 1 0.000026652 0.000046232 0.000359105 17 6 0.000193585 0.000561767 0.002415025 18 1 0.000026566 -0.000046892 0.000358631 19 1 0.000095538 0.000234816 0.000243162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076769 RMS 0.001168928 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004585912 at pt 47 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 7.07908 # 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 16 0 -1.641911 0.000049 0.137427 2 8 0 -3.010244 0.000615 -0.316644 3 8 0 -1.387199 -0.001242 1.560566 4 6 0 1.827131 -1.415014 -0.111862 5 6 0 0.684588 -0.712873 -0.475821 6 6 0 0.684769 0.713511 -0.474795 7 6 0 1.827577 1.414834 -0.110086 8 6 0 2.956852 0.696965 0.315016 9 6 0 2.956606 -0.698041 0.314212 10 1 0 1.834821 -2.502997 -0.111352 11 1 0 1.835618 2.502812 -0.108217 12 1 0 3.835152 1.239967 0.662749 13 1 0 3.834689 -1.241755 0.661380 14 6 0 -0.680873 -1.302804 -0.633675 15 1 0 -0.956214 -1.481486 -1.688599 16 1 0 -0.785438 -2.289798 -0.150942 17 6 0 -0.680586 1.304001 -0.631494 18 1 0 -0.784863 2.290178 -0.147028 19 1 0 -0.956006 1.484587 -1.686071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441705 0.000000 3 O 1.445755 2.481571 0.000000 4 C 3.754838 5.044416 3.889432 0.000000 5 C 2.509368 3.766455 2.990918 1.389558 0.000000 6 C 2.509439 3.766477 2.991089 2.442812 1.426384 7 C 3.755028 5.044521 3.889876 2.829848 2.442810 8 C 4.654660 6.040706 4.572709 2.432889 2.788592 9 C 4.654562 6.040645 4.572480 1.404031 2.405501 10 H 4.291247 5.457552 4.408571 1.088010 2.158800 11 H 4.291547 5.457729 4.409271 3.917837 3.435204 12 H 5.640176 7.025286 5.442391 3.417761 3.877625 13 H 5.640014 7.025177 5.442014 2.158289 3.390586 14 C 1.793214 2.688006 2.647197 2.564170 1.495801 15 H 2.449386 2.880611 3.596379 3.199614 2.180328 16 H 2.461728 3.197375 2.920422 2.755412 2.180188 17 C 1.793231 2.687983 2.647279 3.735198 2.440433 18 H 2.461735 3.197373 2.920496 4.533453 3.359421 19 H 2.449381 2.880521 3.596424 4.316442 2.997513 6 7 8 9 10 6 C 0.000000 7 C 1.389561 0.000000 8 C 2.405502 1.404033 0.000000 9 C 2.788594 2.432894 1.395006 0.000000 10 H 3.435205 3.917838 3.417675 2.167343 0.000000 11 H 2.158803 1.088009 2.167343 3.417677 5.005810 12 H 3.390587 2.158288 1.089578 2.156199 4.313969 13 H 3.877623 3.417765 2.156201 1.089578 2.487432 14 C 2.440439 3.735241 4.258184 3.807294 2.835843 15 H 2.997358 4.316233 4.906344 4.464885 3.364680 16 H 3.359502 4.533632 4.810676 4.093038 2.629216 17 C 1.495803 2.564183 3.807273 4.258133 4.592499 18 H 2.180167 2.755438 4.092950 4.810487 5.462467 19 H 2.180342 3.199521 4.464880 4.906479 5.115592 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.313971 2.481722 0.000000 14 C 4.592553 5.342367 4.697999 0.000000 15 H 5.115326 5.991021 5.341594 1.104809 0.000000 16 H 5.462680 5.871217 4.806645 1.103686 1.745543 17 C 2.835886 4.697984 5.342294 2.606805 2.992052 18 H 2.629379 4.806581 5.870974 3.627280 4.078143 19 H 3.364456 5.341535 5.991179 2.992120 2.966074 16 17 18 19 16 H 0.000000 17 C 3.627301 0.000000 18 H 4.579979 1.103688 0.000000 19 H 4.078198 1.104808 1.745543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182732 0.7439645 0.6674322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7312610497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000418 -0.000001 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 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) = -0.868727522462E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 16 -0.002174905 0.000001294 -0.000533797 2 8 0.000116755 0.000003329 -0.003879151 3 8 -0.003901725 0.000004465 0.000220402 4 6 0.000667196 0.000052236 0.000142638 5 6 0.000088422 -0.000017052 0.002003936 6 6 0.000087592 0.000011995 0.002004760 7 6 0.000663576 -0.000053312 0.000148337 8 6 0.001644690 0.000006195 -0.002469786 9 6 0.001647146 -0.000002770 -0.002473737 10 1 0.000050902 0.000004628 0.000026974 11 1 0.000050329 -0.000004742 0.000027838 12 1 0.000185615 -0.000007240 -0.000392522 13 1 0.000185960 0.000007882 -0.000393219 14 6 0.000229301 -0.000439119 0.002245429 15 1 0.000088648 -0.000195512 0.000220236 16 1 0.000026330 0.000041162 0.000319207 17 6 0.000229147 0.000433516 0.002243516 18 1 0.000026231 -0.000041706 0.000318705 19 1 0.000088790 0.000194751 0.000220236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901725 RMS 0.001134105 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 47 Maximum DWI gradient std dev = 0.004119160 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.32325 # 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 16 0 -1.645472 0.000051 0.136717 2 8 0 -3.009845 0.000625 -0.329504 3 8 0 -1.400738 -0.001228 1.561591 4 6 0 1.830124 -1.414894 -0.111374 5 6 0 0.685023 -0.712878 -0.467135 6 6 0 0.685200 0.713495 -0.466107 7 6 0 1.830554 1.414710 -0.109573 8 6 0 2.964176 0.696926 0.304140 9 6 0 2.963940 -0.697987 0.303319 10 1 0 1.837581 -2.502892 -0.110104 11 1 0 1.838348 2.502702 -0.106925 12 1 0 3.845999 1.240017 0.642673 13 1 0 3.845557 -1.241776 0.641269 14 6 0 -0.679746 -1.304524 -0.623829 15 1 0 -0.951833 -1.491343 -1.678228 16 1 0 -0.784026 -2.288415 -0.134277 17 6 0 -0.679460 1.305697 -0.621657 18 1 0 -0.783456 2.288765 -0.130390 19 1 0 -0.951617 1.494407 -1.675700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441830 0.000000 3 O 1.445740 2.483037 0.000000 4 C 3.760770 5.047432 3.903298 0.000000 5 C 2.510799 3.765644 2.995426 1.389478 0.000000 6 C 2.510863 3.765660 2.995584 2.442689 1.426374 7 C 3.760942 5.047521 3.903706 2.829605 2.442688 8 C 4.665032 6.047748 4.595767 2.432799 2.788719 9 C 4.664943 6.047696 4.595556 1.404089 2.405678 10 H 4.296197 5.460153 4.420362 1.088024 2.158706 11 H 4.296467 5.460303 4.421006 3.917608 3.435093 12 H 5.652413 7.034474 5.469310 3.417732 3.877789 13 H 5.652266 7.034379 5.468963 2.158335 3.390762 14 C 1.792477 2.686894 2.644706 2.564028 1.495724 15 H 2.449370 2.877575 3.594216 3.193769 2.179920 16 H 2.460203 3.198763 2.913336 2.756328 2.179728 17 C 1.792491 2.686868 2.644781 3.736311 2.441380 18 H 2.460209 3.198755 2.913401 4.533018 3.358524 19 H 2.449365 2.877486 3.594257 4.318475 3.001887 6 7 8 9 10 6 C 0.000000 7 C 1.389480 0.000000 8 C 2.405678 1.404090 0.000000 9 C 2.788719 2.432803 1.394914 0.000000 10 H 3.435094 3.917608 3.417551 2.167322 0.000000 11 H 2.158709 1.088023 2.167323 3.417553 5.005595 12 H 3.390763 2.158335 1.089571 2.156165 4.313906 13 H 3.877786 3.417735 2.156167 1.089571 2.487356 14 C 2.441384 3.736349 4.259706 3.808404 2.834949 15 H 3.001738 4.318276 4.904430 4.459733 3.356050 16 H 3.358601 4.533186 4.811807 4.094900 2.630477 17 C 1.495725 2.564037 3.808383 4.259659 4.593749 18 H 2.179708 2.756348 4.094815 4.811628 5.461705 19 H 2.179933 3.193679 4.459728 4.904558 5.119484 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 4.313907 2.481793 0.000000 14 C 4.593796 5.344257 4.699232 0.000000 15 H 5.119229 5.988832 5.334538 1.104848 0.000000 16 H 5.461904 5.872871 4.809362 1.103891 1.745641 17 C 2.834983 4.699215 5.344191 2.610222 3.002326 18 H 2.630623 4.809299 5.872643 3.628493 4.088199 19 H 3.355834 5.334481 5.988983 3.002392 2.985751 16 17 18 19 16 H 0.000000 17 C 3.628514 0.000000 18 H 4.577181 1.103893 0.000000 19 H 4.088252 1.104847 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236906 0.7420253 0.6652124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6354888212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000419 -0.000001 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.874570451193E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002082284 0.000001145 -0.000318306 2 8 0.000180211 0.000002868 -0.003719446 3 8 -0.004103651 0.000003965 0.000337860 4 6 0.000688092 0.000052348 0.000088705 5 6 0.000143500 -0.000011599 0.001869969 6 6 0.000142788 0.000007163 0.001870729 7 6 0.000684997 -0.000053229 0.000094028 8 6 0.001581784 0.000007727 -0.002372200 9 6 0.001583923 -0.000004567 -0.002375900 10 1 0.000053526 0.000004606 0.000020106 11 1 0.000053043 -0.000004702 0.000020912 12 1 0.000175455 -0.000006740 -0.000373841 13 1 0.000175749 0.000007331 -0.000374494 14 6 0.000252273 -0.000350856 0.002121571 15 1 0.000082713 -0.000167912 0.000204413 16 1 0.000026513 0.000037821 0.000291269 17 6 0.000252117 0.000345732 0.002119507 18 1 0.000026405 -0.000038288 0.000290760 19 1 0.000082846 0.000167187 0.000204358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103651 RMS 0.001104873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003816751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.56748 # 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 16 0 -1.648986 0.000053 0.136298 2 8 0 -3.009219 0.000634 -0.342278 3 8 0 -1.415247 -0.001215 1.562988 4 6 0 1.833282 -1.414768 -0.111102 5 6 0 0.685681 -0.712865 -0.458735 6 6 0 0.685855 0.713463 -0.457702 7 6 0 1.833699 1.414580 -0.109277 8 6 0 2.971430 0.696896 0.293344 9 6 0 2.971204 -0.697942 0.292507 10 1 0 1.840547 -2.502779 -0.109185 11 1 0 1.841288 2.502585 -0.105963 12 1 0 3.856589 1.240072 0.622897 13 1 0 3.856165 -1.241803 0.621459 14 6 0 -0.678501 -1.305972 -0.614166 15 1 0 -0.947574 -1.500233 -1.668065 16 1 0 -0.782547 -2.286991 -0.118434 17 6 0 -0.678215 1.307122 -0.612004 18 1 0 -0.781982 2.287313 -0.114575 19 1 0 -0.947350 1.503258 -1.665539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441967 0.000000 3 O 1.445711 2.484107 0.000000 4 C 3.766844 5.050408 3.918374 0.000000 5 C 2.512565 3.764960 3.001285 1.389426 0.000000 6 C 2.512623 3.764972 3.001431 2.442558 1.426329 7 C 3.767000 5.050483 3.918749 2.829349 2.442558 8 C 4.675307 6.054499 4.619772 2.432711 2.788853 9 C 4.675227 6.054454 4.619579 1.404139 2.405868 10 H 4.301310 5.462750 4.433304 1.088037 2.158632 11 H 4.301555 5.462876 4.433896 3.917365 3.434967 12 H 5.664431 7.043229 5.496983 3.417704 3.877957 13 H 5.664298 7.043148 5.496665 2.158383 3.390953 14 C 1.791853 2.685775 2.642951 2.563974 1.495636 15 H 2.449197 2.874142 3.592420 3.188197 2.179438 16 H 2.458897 3.200219 2.907278 2.757424 2.179304 17 C 1.791866 2.685747 2.643020 3.737273 2.442141 18 H 2.458901 3.200208 2.907337 4.532662 3.357611 19 H 2.449191 2.874056 3.592458 4.320077 3.005723 6 7 8 9 10 6 C 0.000000 7 C 1.389428 0.000000 8 C 2.405868 1.404139 0.000000 9 C 2.788852 2.432714 1.394839 0.000000 10 H 3.434967 3.917365 3.417433 2.167297 0.000000 11 H 2.158634 1.088036 2.167298 3.417435 5.005365 12 H 3.390953 2.158383 1.089564 2.156145 4.313850 13 H 3.877953 3.417706 2.156147 1.089564 2.487291 14 C 2.442144 3.737307 4.261109 3.809475 2.834247 15 H 3.005582 4.319888 4.902356 4.454698 3.347958 16 H 3.357683 4.532819 4.813054 4.096900 2.631971 17 C 1.495636 2.563980 3.809454 4.261066 4.594816 18 H 2.179286 2.757440 4.096820 4.812886 5.461014 19 H 2.179451 3.188110 4.454692 4.902478 5.122787 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.313851 2.481875 0.000000 14 C 4.594857 5.345999 4.700434 0.000000 15 H 5.122545 5.986465 5.327721 1.104916 0.000000 16 H 5.461199 5.874634 4.812225 1.104071 1.745731 17 C 2.834274 4.700417 5.345938 2.613095 3.011489 18 H 2.632103 4.812164 5.874420 3.629325 4.097104 19 H 3.347751 5.327667 5.986608 3.011551 3.003493 16 17 18 19 16 H 0.000000 17 C 3.629345 0.000000 18 H 4.574306 1.104073 0.000000 19 H 4.097155 1.104916 1.745731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287325 0.7399958 0.6629974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5323828419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 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) = -0.880230547784E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 16 -0.001990496 0.000001001 -0.000162016 2 8 0.000242978 0.000002523 -0.003586050 3 8 -0.004212655 0.000003583 0.000407594 4 6 0.000695350 0.000051791 0.000041616 5 6 0.000180290 -0.000007501 0.001758458 6 6 0.000179672 0.000003538 0.001759167 7 6 0.000692684 -0.000052515 0.000046572 8 6 0.001514169 0.000008855 -0.002282390 9 6 0.001516043 -0.000005897 -0.002285834 10 1 0.000054981 0.000004513 0.000013686 11 1 0.000054567 -0.000004592 0.000014438 12 1 0.000165627 -0.000006285 -0.000356789 13 1 0.000165879 0.000006835 -0.000357395 14 6 0.000266145 -0.000291096 0.002030481 15 1 0.000077424 -0.000149137 0.000193595 16 1 0.000026959 0.000035801 0.000271730 17 6 0.000265984 0.000286350 0.002028393 18 1 0.000026850 -0.000036215 0.000271232 19 1 0.000077550 0.000148448 0.000193512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212655 RMS 0.001077801 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632495 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.81172 # 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 16 0 -1.652440 0.000055 0.136100 2 8 0 -3.008357 0.000643 -0.354992 3 8 0 -1.430454 -0.001203 1.564628 4 6 0 1.836549 -1.414638 -0.111027 5 6 0 0.686502 -0.712838 -0.450574 6 6 0 0.686674 0.713418 -0.449538 7 6 0 1.836954 1.414446 -0.109180 8 6 0 2.978572 0.696873 0.282638 9 6 0 2.978353 -0.697906 0.281784 10 1 0 1.843661 -2.502661 -0.108581 11 1 0 1.844380 2.502463 -0.105318 12 1 0 3.866888 1.240129 0.603422 13 1 0 3.866481 -1.241834 0.601951 14 6 0 -0.677169 -1.307235 -0.604600 15 1 0 -0.943443 -1.508490 -1.657991 16 1 0 -0.780993 -2.285523 -0.103097 17 6 0 -0.676884 1.308363 -0.602447 18 1 0 -0.780433 2.285820 -0.099266 19 1 0 -0.943212 1.511478 -1.655467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442111 0.000000 3 O 1.445673 2.484899 0.000000 4 C 3.772992 5.053282 3.934327 0.000000 5 C 2.514568 3.764329 3.008150 1.389397 0.000000 6 C 2.514620 3.764338 3.008285 2.442422 1.426257 7 C 3.773133 5.053345 3.934673 2.829084 2.442422 8 C 4.685434 6.060909 4.644386 2.432625 2.788990 9 C 4.685362 6.060871 4.644208 1.404180 2.406066 10 H 4.306527 5.465284 4.447107 1.088049 2.158574 11 H 4.306748 5.465391 4.447651 3.917112 3.434828 12 H 5.676192 7.051516 5.525094 3.417675 3.878124 13 H 5.676072 7.051446 5.524802 2.158431 3.391152 14 C 1.791311 2.684639 2.641725 2.563968 1.495537 15 H 2.448907 2.870393 3.590873 3.182807 2.178908 16 H 2.457742 3.201743 2.901935 2.758628 2.178903 17 C 1.791321 2.684610 2.641788 3.738125 2.442774 18 H 2.457746 3.201729 2.901989 4.532342 3.356675 19 H 2.448901 2.870310 3.590908 4.321402 3.009205 6 7 8 9 10 6 C 0.000000 7 C 1.389398 0.000000 8 C 2.406065 1.404181 0.000000 9 C 2.788989 2.432627 1.394779 0.000000 10 H 3.434827 3.917113 3.417322 2.167268 0.000000 11 H 2.158576 1.088049 2.167269 3.417323 5.005125 12 H 3.391152 2.158430 1.089558 2.156136 4.313800 13 H 3.878120 3.417676 2.156138 1.089558 2.487235 14 C 2.442776 3.738155 4.262403 3.810486 2.833667 15 H 3.009073 4.321224 4.900190 4.449748 3.340210 16 H 3.356742 4.532488 4.814333 4.098944 2.633626 17 C 1.495537 2.563971 3.810466 4.262363 4.595755 18 H 2.178885 2.758642 4.098868 4.814176 5.460358 19 H 2.178920 3.182726 4.449744 4.900305 5.125703 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.313801 2.481964 0.000000 14 C 4.595790 5.347601 4.701574 0.000000 15 H 5.125475 5.983994 5.321073 1.105006 0.000000 16 H 5.460530 5.876409 4.815121 1.104234 1.745814 17 C 2.833688 4.701558 5.347546 2.615599 3.019915 18 H 2.633746 4.815064 5.876212 3.629885 4.105238 19 H 3.340013 5.321022 5.984130 3.019973 3.019968 16 17 18 19 16 H 0.000000 17 C 3.629904 0.000000 18 H 4.571344 1.104235 0.000000 19 H 4.105287 1.105005 1.745814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334550 0.7379191 0.6608031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4247924278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 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) = -0.885726547056E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 16 -0.001901047 0.000000871 -0.000049092 2 8 0.000303563 0.000002262 -0.003470097 3 8 -0.004255213 0.000003279 0.000443592 4 6 0.000692676 0.000050993 0.000001785 5 6 0.000204237 -0.000004443 0.001663398 6 6 0.000203690 0.000000848 0.001664061 7 6 0.000690361 -0.000051592 0.000006389 8 6 0.001444814 0.000009739 -0.002199447 9 6 0.001446463 -0.000006934 -0.002202644 10 1 0.000055488 0.000004406 0.000008047 11 1 0.000055131 -0.000004470 0.000008745 12 1 0.000156183 -0.000005887 -0.000341262 13 1 0.000156401 0.000006403 -0.000341823 14 6 0.000273531 -0.000250902 0.001961369 15 1 0.000072654 -0.000136406 0.000186185 16 1 0.000027514 0.000034722 0.000257918 17 6 0.000273374 0.000246460 0.001959341 18 1 0.000027407 -0.000035102 0.000257441 19 1 0.000072772 0.000135753 0.000186094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255213 RMS 0.001051358 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.05598 # 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 16 0 -1.655828 0.000056 0.136070 2 8 0 -3.007257 0.000651 -0.367669 3 8 0 -1.446164 -0.001191 1.566414 4 6 0 1.839884 -1.414504 -0.111127 5 6 0 0.687442 -0.712799 -0.442612 6 6 0 0.687612 0.713363 -0.441574 7 6 0 1.840277 1.414309 -0.109257 8 6 0 2.985575 0.696856 0.272015 9 6 0 2.985364 -0.697875 0.271146 10 1 0 1.846878 -2.502539 -0.108263 11 1 0 1.847577 2.502337 -0.104960 12 1 0 3.876889 1.240188 0.584223 13 1 0 3.876497 -1.241867 0.582722 14 6 0 -0.675776 -1.308375 -0.595064 15 1 0 -0.939440 -1.516357 -1.647915 16 1 0 -0.779361 -2.284004 -0.088030 17 6 0 -0.675491 1.309483 -0.592922 18 1 0 -0.778808 2.284277 -0.084227 19 1 0 -0.939202 1.519308 -1.645394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442260 0.000000 3 O 1.445630 2.485497 0.000000 4 C 3.779165 5.056012 3.950912 0.000000 5 C 2.516734 3.763699 3.015767 1.389386 0.000000 6 C 2.516782 3.763705 3.015891 2.442283 1.426163 7 C 3.779292 5.056065 3.951229 2.828814 2.442283 8 C 4.695385 6.066955 4.669374 2.432539 2.789128 9 C 4.695319 6.066921 4.669211 1.404213 2.406267 10 H 4.311801 5.467713 4.461548 1.088061 2.158529 11 H 4.312001 5.467802 4.462048 3.916853 3.434680 12 H 5.687682 7.059321 5.553433 3.417644 3.878289 13 H 5.687573 7.059261 5.553165 2.158477 3.391356 14 C 1.790825 2.683480 2.640874 2.563981 1.495431 15 H 2.448534 2.866393 3.589485 3.177536 2.178349 16 H 2.456694 3.203337 2.897076 2.759893 2.178514 17 C 1.790834 2.683451 2.640934 3.738896 2.443318 18 H 2.456697 3.203322 2.897127 4.532025 3.355711 19 H 2.448529 2.866313 3.589518 4.322563 3.012467 6 7 8 9 10 6 C 0.000000 7 C 1.389387 0.000000 8 C 2.406266 1.404214 0.000000 9 C 2.789127 2.432541 1.394732 0.000000 10 H 3.434679 3.916854 3.417216 2.167236 0.000000 11 H 2.158531 1.088060 2.167236 3.417217 5.004877 12 H 3.391355 2.158476 1.089552 2.156136 4.313755 13 H 3.878285 3.417645 2.156137 1.089552 2.487188 14 C 2.443320 3.738923 4.263598 3.811427 2.833158 15 H 3.012343 4.322396 4.897978 4.444862 3.332665 16 H 3.355773 4.532160 4.815590 4.100972 2.635394 17 C 1.495431 2.563983 3.811409 4.263562 4.596602 18 H 2.178498 2.759905 4.100901 4.815445 5.459708 19 H 2.178360 3.177459 4.444858 4.898086 5.128379 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.313755 2.482056 0.000000 14 C 4.596633 5.349079 4.702636 0.000000 15 H 5.128165 5.981472 5.314540 1.105111 0.000000 16 H 5.459867 5.878139 4.817984 1.104385 1.745894 17 C 2.833175 4.702620 5.349030 2.617859 3.027879 18 H 2.635503 4.817931 5.877956 3.630251 4.112875 19 H 3.332479 5.314493 5.981600 3.027933 3.035667 16 17 18 19 16 H 0.000000 17 C 3.630269 0.000000 18 H 4.568282 1.104386 0.000000 19 H 4.112921 1.105110 1.745894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379053 0.7358248 0.6586392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3147277481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 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) = -0.891068864042E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 16 -0.001814456 0.000000758 0.000032307 2 8 0.000361090 0.000002059 -0.003365364 3 8 -0.004250965 0.000003027 0.000456049 4 6 0.000682877 0.000050127 -0.000031198 5 6 0.000219190 -0.000002192 0.001580631 6 6 0.000218704 -0.000001109 0.001581257 7 6 0.000680854 -0.000050620 -0.000026934 8 6 0.001375580 0.000010433 -0.002122439 9 6 0.001377035 -0.000007750 -0.002125398 10 1 0.000055261 0.000004299 0.000003285 11 1 0.000054951 -0.000004352 0.000003932 12 1 0.000147142 -0.000005551 -0.000327082 13 1 0.000147332 0.000006040 -0.000327600 14 6 0.000276379 -0.000223854 0.001906573 15 1 0.000068333 -0.000127736 0.000181023 16 1 0.000028061 0.000034282 0.000247910 17 6 0.000276232 0.000219660 0.001904654 18 1 0.000027957 -0.000034638 0.000247459 19 1 0.000068444 0.000127118 0.000180933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250965 RMS 0.001024966 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30025 # 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 16 0 -1.659150 0.000057 0.136167 2 8 0 -3.005919 0.000659 -0.380327 3 8 0 -1.462238 -0.001180 1.568275 4 6 0 1.843254 -1.414368 -0.111378 5 6 0 0.688468 -0.712752 -0.434819 6 6 0 0.688636 0.713300 -0.433777 7 6 0 1.843637 1.414171 -0.109487 8 6 0 2.992429 0.696844 0.261466 9 6 0 2.992224 -0.697850 0.260582 10 1 0 1.850160 -2.502413 -0.108196 11 1 0 1.850840 2.502209 -0.104856 12 1 0 3.886592 1.240248 0.565269 13 1 0 3.886213 -1.241901 0.563738 14 6 0 -0.674337 -1.309438 -0.585514 15 1 0 -0.935561 -1.524008 -1.637770 16 1 0 -0.777654 -2.282428 -0.073071 17 6 0 -0.674053 1.310524 -0.583380 18 1 0 -0.777106 2.282677 -0.069294 19 1 0 -0.935316 1.526924 -1.635252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442412 0.000000 3 O 1.445583 2.485961 0.000000 4 C 3.785328 5.058568 3.967948 0.000000 5 C 2.519014 3.763033 3.023947 1.389392 0.000000 6 C 2.519056 3.763037 3.024062 2.442141 1.426052 7 C 3.785443 5.058613 3.968238 2.828539 2.442142 8 C 4.705145 6.072622 4.694576 2.432454 2.789267 9 C 4.705086 6.072594 4.694427 1.404238 2.406470 10 H 4.317097 5.470002 4.476461 1.088072 2.158495 11 H 4.317277 5.470077 4.476920 3.916589 3.434524 12 H 5.698899 7.066642 5.581858 3.417611 3.878451 13 H 5.698801 7.066590 5.581614 2.158520 3.391562 14 C 1.790379 2.682299 2.640290 2.563997 1.495319 15 H 2.448103 2.862194 3.588192 3.172335 2.177774 16 H 2.455719 3.205005 2.892536 2.761187 2.178132 17 C 1.790387 2.682270 2.640346 3.739607 2.443805 18 H 2.455721 3.204989 2.892584 4.531688 3.354714 19 H 2.448097 2.862118 3.588222 4.323637 3.015603 6 7 8 9 10 6 C 0.000000 7 C 1.389393 0.000000 8 C 2.406470 1.404238 0.000000 9 C 2.789265 2.432455 1.394695 0.000000 10 H 3.434523 3.916590 3.417115 2.167200 0.000000 11 H 2.158496 1.088072 2.167200 3.417116 5.004623 12 H 3.391562 2.158520 1.089546 2.156143 4.313713 13 H 3.878447 3.417612 2.156143 1.089546 2.487147 14 C 2.443805 3.739631 4.264705 3.812294 2.832685 15 H 3.015487 4.323481 4.895752 4.440020 3.325224 16 H 3.354772 4.531814 4.816793 4.102949 2.637239 17 C 1.495319 2.563998 3.812277 4.264673 4.597385 18 H 2.178116 2.761198 4.102884 4.816660 5.459041 19 H 2.177785 3.172263 4.440017 4.895853 5.130919 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.313714 2.482150 0.000000 14 C 4.597413 5.350446 4.703611 0.000000 15 H 5.130719 5.978934 5.308082 1.105225 0.000000 16 H 5.459188 5.879788 4.820776 1.104528 1.745972 17 C 2.832699 4.703596 5.350401 2.619963 3.035572 18 H 2.637340 4.820727 5.879620 3.630473 4.120203 19 H 3.325050 5.308038 5.979055 3.035623 3.050933 16 17 18 19 16 H 0.000000 17 C 3.630490 0.000000 18 H 4.565106 1.104529 0.000000 19 H 4.120246 1.105224 1.745972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421211 0.7337330 0.6565115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2035928737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 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) = -0.896263726575E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 16 -0.001730924 0.000000659 0.000090819 2 8 0.000415119 0.000001900 -0.003267646 3 8 -0.004214064 0.000002808 0.000452244 4 6 0.000668074 0.000049247 -0.000058088 5 6 0.000227861 -0.000000556 0.001507250 6 6 0.000227427 -0.000002506 0.001507835 7 6 0.000666297 -0.000049653 -0.000054144 8 6 0.001307580 0.000010982 -0.002050469 9 6 0.001308867 -0.000008398 -0.002053203 10 1 0.000054485 0.000004199 -0.000000634 11 1 0.000054214 -0.000004242 -0.000000036 12 1 0.000138514 -0.000005272 -0.000314067 13 1 0.000138679 0.000005737 -0.000314543 14 6 0.000276062 -0.000205501 0.001860826 15 1 0.000064406 -0.000121732 0.000177302 16 1 0.000028532 0.000034271 0.000240358 17 6 0.000275926 0.000201520 0.001859041 18 1 0.000028433 -0.000034610 0.000239935 19 1 0.000064510 0.000121146 0.000177220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214064 RMS 0.000998478 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480516 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.54451 # 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 16 0 -1.662403 0.000059 0.136361 2 8 0 -3.004342 0.000666 -0.392974 3 8 0 -1.478577 -0.001170 1.570160 4 6 0 1.846637 -1.414229 -0.111760 5 6 0 0.689557 -0.712697 -0.427165 6 6 0 0.689723 0.713230 -0.426120 7 6 0 1.847011 1.414031 -0.109850 8 6 0 2.999126 0.696837 0.250980 9 6 0 2.998928 -0.697830 0.250083 10 1 0 1.853477 -2.502286 -0.108345 11 1 0 1.854141 2.502079 -0.104969 12 1 0 3.896005 1.240308 0.546527 13 1 0 3.895639 -1.241936 0.544968 14 6 0 -0.672865 -1.310453 -0.575916 15 1 0 -0.931798 -1.531561 -1.627513 16 1 0 -0.775874 -2.280787 -0.058107 17 6 0 -0.672582 1.311519 -0.573792 18 1 0 -0.775332 2.281013 -0.054356 19 1 0 -0.931546 1.534442 -1.624998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442565 0.000000 3 O 1.445536 2.486334 0.000000 4 C 3.791456 5.060930 3.985303 0.000000 5 C 2.521368 3.762306 3.032553 1.389411 0.000000 6 C 2.521407 3.762308 3.032659 2.441998 1.425927 7 C 3.791560 5.060967 3.985569 2.828261 2.441999 8 C 4.714710 6.077908 4.719880 2.432368 2.789404 9 C 4.714657 6.077884 4.719744 1.404255 2.406674 10 H 4.322386 5.472128 4.491719 1.088083 2.158468 11 H 4.322549 5.472191 4.492140 3.916322 3.434363 12 H 5.709848 7.073483 5.610278 3.417575 3.878610 13 H 5.709759 7.073439 5.610055 2.158561 3.391770 14 C 1.789962 2.681098 2.639893 2.564001 1.495203 15 H 2.447630 2.857839 3.586945 3.167172 2.177192 16 H 2.454794 3.206748 2.888201 2.762493 2.177751 17 C 1.789970 2.681070 2.639945 3.740273 2.444253 18 H 2.454796 3.206732 2.888246 4.531317 3.353682 19 H 2.447625 2.857768 3.586973 4.324679 3.018677 6 7 8 9 10 6 C 0.000000 7 C 1.389412 0.000000 8 C 2.406673 1.404255 0.000000 9 C 2.789403 2.432369 1.394667 0.000000 10 H 3.434362 3.916322 3.417018 2.167161 0.000000 11 H 2.158469 1.088083 2.167161 3.417018 5.004366 12 H 3.391770 2.158561 1.089541 2.156155 4.313674 13 H 3.878606 3.417576 2.156156 1.089541 2.487111 14 C 2.444253 3.740295 4.265734 3.813089 2.832224 15 H 3.018569 4.324534 4.893532 4.435209 3.317821 16 H 3.353736 4.531433 4.817926 4.104858 2.639142 17 C 1.495203 2.564002 3.813073 4.265705 4.598122 18 H 2.177737 2.762503 4.104799 4.817803 5.458342 19 H 2.177202 3.167105 4.435206 4.893627 5.133396 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.313674 2.482245 0.000000 14 C 4.598146 5.351713 4.704499 0.000000 15 H 5.133210 5.976403 5.301670 1.105347 0.000000 16 H 5.458478 5.881339 4.823479 1.104666 1.746049 17 C 2.832236 4.704485 5.351673 2.621973 3.043127 18 H 2.639235 4.823434 5.881184 3.630585 4.127351 19 H 3.317659 5.301630 5.976516 3.043175 3.066004 16 17 18 19 16 H 0.000000 17 C 3.630601 0.000000 18 H 4.561802 1.104667 0.000000 19 H 4.127390 1.105346 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461320 0.7316574 0.6544236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0923642612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 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) = -0.901315269896E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 16 -0.001650496 0.000000572 0.000132710 2 8 0.000465434 0.000001774 -0.003174216 3 8 -0.004154550 0.000002614 0.000437325 4 6 0.000649850 0.000048366 -0.000079722 5 6 0.000232145 0.000000614 0.001441164 6 6 0.000231755 -0.000003477 0.001441713 7 6 0.000648287 -0.000048700 -0.000076088 8 6 0.001241454 0.000011428 -0.001982750 9 6 0.001242594 -0.000008926 -0.001985269 10 1 0.000053308 0.000004107 -0.000003801 11 1 0.000053071 -0.000004141 -0.000003249 12 1 0.000130294 -0.000005041 -0.000302042 13 1 0.000130438 0.000005486 -0.000302478 14 6 0.000273547 -0.000192807 0.001820588 15 1 0.000060826 -0.000117432 0.000174478 16 1 0.000028894 0.000034545 0.000234338 17 6 0.000273425 0.000189010 0.001818946 18 1 0.000028801 -0.000034871 0.000233944 19 1 0.000060924 0.000116878 0.000174407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154550 RMS 0.000971919 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507141 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.78879 # 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 16 0 -1.665590 0.000060 0.136630 2 8 0 -3.002530 0.000673 -0.405615 3 8 0 -1.495110 -0.001160 1.572030 4 6 0 1.850016 -1.414090 -0.112255 5 6 0 0.690692 -0.712636 -0.419629 6 6 0 0.690856 0.713154 -0.418582 7 6 0 1.850382 1.413889 -0.110326 8 6 0 3.005665 0.696834 0.240547 9 6 0 3.005473 -0.697813 0.239637 10 1 0 1.856808 -2.502156 -0.108678 11 1 0 1.857457 2.501948 -0.105269 12 1 0 3.905138 1.240368 0.527965 13 1 0 3.904783 -1.241971 0.526381 14 6 0 -0.671369 -1.311440 -0.566253 15 1 0 -0.928143 -1.539094 -1.617115 16 1 0 -0.774026 -2.279077 -0.043066 17 6 0 -0.671087 1.312486 -0.564137 18 1 0 -0.773489 2.279280 -0.039339 19 1 0 -0.927884 1.541942 -1.614601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442720 0.000000 3 O 1.445489 2.486644 0.000000 4 C 3.797532 5.063084 4.002881 0.000000 5 C 2.523772 3.761502 3.041486 1.389442 0.000000 6 C 2.523807 3.761502 3.041583 2.441855 1.425791 7 C 3.797626 5.063115 4.003124 2.827980 2.441856 8 C 4.724078 6.082810 4.745210 2.432281 2.789541 9 C 4.724030 6.082790 4.745086 1.404265 2.406878 10 H 4.327649 5.474075 4.507229 1.088094 2.158449 11 H 4.327796 5.474126 4.507614 3.916051 3.434197 12 H 5.720535 7.079852 5.638629 3.417536 3.878766 13 H 5.720455 7.079814 5.638426 2.158599 3.391978 14 C 1.789567 2.679880 2.639628 2.563988 1.495084 15 H 2.447130 2.853366 3.585713 3.162024 2.176610 16 H 2.453903 3.208572 2.883991 2.763800 2.177369 17 C 1.789573 2.679853 2.639676 3.740906 2.444677 18 H 2.453905 3.208556 2.884034 4.530902 3.352612 19 H 2.447125 2.853298 3.585739 4.325725 3.021732 6 7 8 9 10 6 C 0.000000 7 C 1.389443 0.000000 8 C 2.406877 1.404265 0.000000 9 C 2.789539 2.432282 1.394647 0.000000 10 H 3.434197 3.916051 3.416924 2.167120 0.000000 11 H 2.158450 1.088093 2.167120 3.416924 5.004105 12 H 3.391978 2.158599 1.089537 2.156172 4.313636 13 H 3.878763 3.417537 2.156172 1.089537 2.487080 14 C 2.444677 3.740925 4.266693 3.813812 2.831759 15 H 3.021632 4.325589 4.891332 4.430419 3.310411 16 H 3.352662 4.531009 4.818978 4.106693 2.641090 17 C 1.495083 2.563988 3.813798 4.266667 4.598825 18 H 2.177356 2.763809 4.106639 4.818865 5.457600 19 H 2.176619 3.161962 4.430417 4.891420 5.135858 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.313636 2.482339 0.000000 14 C 4.598847 5.352892 4.705300 0.000000 15 H 5.135685 5.973892 5.295284 1.105473 0.000000 16 H 5.457726 5.882784 4.826087 1.104801 1.746126 17 C 2.831769 4.705287 5.352857 2.623927 3.050631 18 H 2.641175 4.826047 5.882642 3.630610 4.134401 19 H 3.310260 5.295247 5.973998 3.050675 3.081037 16 17 18 19 16 H 0.000000 17 C 3.630625 0.000000 18 H 4.558358 1.104802 0.000000 19 H 4.134438 1.105472 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499611 0.7296069 0.6523775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9817187911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 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) = -0.906226576133E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 16 -0.001573155 0.000000498 0.000162501 2 8 0.000511976 0.000001671 -0.003083362 3 8 -0.004079487 0.000002435 0.000414916 4 6 0.000629342 0.000047490 -0.000096935 5 6 0.000233373 0.000001415 0.001380855 6 6 0.000233022 -0.000004107 0.001381367 7 6 0.000627964 -0.000047761 -0.000093590 8 6 0.001177558 0.000011775 -0.001918596 9 6 0.001178566 -0.000009344 -0.001920912 10 1 0.000051848 0.000004022 -0.000006322 11 1 0.000051640 -0.000004047 -0.000005814 12 1 0.000122469 -0.000004851 -0.000290852 13 1 0.000122595 0.000005278 -0.000291253 14 6 0.000269510 -0.000183723 0.001783537 15 1 0.000057553 -0.000114191 0.000172188 16 1 0.000029133 0.000035003 0.000229234 17 6 0.000269401 0.000180092 0.001782041 18 1 0.000029046 -0.000035320 0.000228869 19 1 0.000057645 0.000113666 0.000172129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079487 RMS 0.000945372 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556672 at pt 36 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.03306 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.668709 0.000061 0.136957 2 8 0 -3.000485 0.000680 -0.418253 3 8 0 -1.511787 -0.001150 1.573857 4 6 0 1.853378 -1.413949 -0.112847 5 6 0 0.691861 -0.712571 -0.412195 6 6 0 0.692024 0.713075 -0.411144 7 6 0 1.853737 1.413747 -0.110901 8 6 0 3.012047 0.696833 0.230157 9 6 0 3.011859 -0.697800 0.229235 10 1 0 1.860136 -2.502026 -0.109167 11 1 0 1.860771 2.501816 -0.105726 12 1 0 3.914001 1.240427 0.509558 13 1 0 3.913657 -1.242006 0.507949 14 6 0 -0.669855 -1.312412 -0.556510 15 1 0 -0.924587 -1.546660 -1.606556 16 1 0 -0.772116 -2.277292 -0.027899 17 6 0 -0.669574 1.313439 -0.554402 18 1 0 -0.771584 2.277472 -0.024196 19 1 0 -0.924322 1.549475 -1.604043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442874 0.000000 3 O 1.445443 2.486911 0.000000 4 C 3.803541 5.065020 4.020611 0.000000 5 C 2.526204 3.760609 3.050670 1.389482 0.000000 6 C 2.526236 3.760609 3.050759 2.441711 1.425646 7 C 3.803626 5.065046 4.020832 2.827697 2.441712 8 C 4.733250 6.087331 4.770512 2.432194 2.789677 9 C 4.733207 6.087314 4.770399 1.404268 2.407081 10 H 4.332870 5.475829 4.522921 1.088104 2.158434 11 H 4.333002 5.475871 4.523271 3.915778 3.434028 12 H 5.730968 7.085755 5.666871 3.417495 3.878919 13 H 5.730897 7.085723 5.666686 2.158634 3.392187 14 C 1.789187 2.678649 2.639455 2.563953 1.494961 15 H 2.446610 2.848803 3.584471 3.156876 2.176030 16 H 2.453038 3.210477 2.879854 2.765104 2.176986 17 C 1.789193 2.678623 2.639499 3.741511 2.445086 18 H 2.453040 3.210461 2.879894 4.530438 3.351502 19 H 2.446605 2.848739 3.584494 4.326796 3.024797 6 7 8 9 10 6 C 0.000000 7 C 1.389483 0.000000 8 C 2.407081 1.404268 0.000000 9 C 2.789675 2.432195 1.394633 0.000000 10 H 3.434028 3.915778 3.416832 2.167075 0.000000 11 H 2.158435 1.088104 2.167075 3.416832 5.003843 12 H 3.392187 2.158634 1.089532 2.156192 4.313599 13 H 3.878916 3.417495 2.156193 1.089532 2.487053 14 C 2.445086 3.741528 4.267589 3.814468 2.831281 15 H 3.024705 4.326670 4.889158 4.425641 3.302964 16 H 3.351549 4.530537 4.819949 4.108453 2.643077 17 C 1.494961 2.563952 3.814455 4.267566 4.599504 18 H 2.176974 2.765112 4.108403 4.819846 5.456809 19 H 2.176039 3.156819 4.425640 4.889241 5.138337 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.313599 2.482434 0.000000 14 C 4.599523 5.353992 4.706019 0.000000 15 H 5.138177 5.971409 5.288908 1.105602 0.000000 16 H 5.456924 5.884123 4.828604 1.104934 1.746203 17 C 2.831288 4.706007 5.353961 2.625852 3.058141 18 H 2.643155 4.828568 5.883994 3.630561 4.141407 19 H 3.302824 5.288874 5.971508 3.058181 3.096136 16 17 18 19 16 H 0.000000 17 C 3.630575 0.000000 18 H 4.554765 1.104936 0.000000 19 H 4.141442 1.105602 1.746203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536267 0.7275875 0.6503742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8721242343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 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) = -0.911000187734E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 16 -0.001498835 0.000000431 0.000183442 2 8 0.000554784 0.000001587 -0.002994057 3 8 -0.003993820 0.000002270 0.000387567 4 6 0.000607395 0.000046617 -0.000110468 5 6 0.000232460 0.000001938 0.001325187 6 6 0.000232147 -0.000004479 0.001325666 7 6 0.000606181 -0.000046834 -0.000107398 8 6 0.001116042 0.000012050 -0.001857437 9 6 0.001116935 -0.000009684 -0.001859564 10 1 0.000050196 0.000003941 -0.000008303 11 1 0.000050012 -0.000003960 -0.000007837 12 1 0.000115022 -0.000004693 -0.000280367 13 1 0.000115131 0.000005106 -0.000280734 14 6 0.000264419 -0.000176888 0.001748183 15 1 0.000054551 -0.000111580 0.000170194 16 1 0.000029249 0.000035576 0.000224642 17 6 0.000264324 0.000173405 0.001746831 18 1 0.000029169 -0.000035884 0.000224303 19 1 0.000054637 0.000111081 0.000170148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993820 RMS 0.000918924 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628470 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.27733 # 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 16 0 -1.671763 0.000062 0.137330 2 8 0 -2.998209 0.000686 -0.430885 3 8 0 -1.528571 -0.001141 1.575620 4 6 0 1.856714 -1.413807 -0.113524 5 6 0 0.693056 -0.712502 -0.404846 6 6 0 0.693218 0.712992 -0.403793 7 6 0 1.857065 1.413604 -0.111560 8 6 0 3.018272 0.696836 0.219803 9 6 0 3.018089 -0.697789 0.218870 10 1 0 1.863446 -2.501894 -0.109788 11 1 0 1.864069 2.501683 -0.106317 12 1 0 3.922604 1.240486 0.491282 13 1 0 3.922269 -1.242040 0.489650 14 6 0 -0.668328 -1.313378 -0.546682 15 1 0 -0.921123 -1.554291 -1.595825 16 1 0 -0.770149 -2.275429 -0.012580 17 6 0 -0.668047 1.314386 -0.544581 18 1 0 -0.769622 2.275585 -0.008899 19 1 0 -0.920852 1.557073 -1.593313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443027 0.000000 3 O 1.445401 2.487147 0.000000 4 C 3.809476 5.066733 4.038439 0.000000 5 C 2.528651 3.759622 3.060051 1.389531 0.000000 6 C 2.528680 3.759620 3.060133 2.441568 1.425494 7 C 3.809551 5.066754 4.038641 2.827412 2.441569 8 C 4.742229 6.091475 4.795748 2.432106 2.789812 9 C 4.742190 6.091461 4.795645 1.404265 2.407284 10 H 4.338036 5.477381 4.538739 1.088114 2.158425 11 H 4.338155 5.477415 4.539058 3.915504 3.433857 12 H 5.741157 7.091202 5.694975 3.417450 3.879070 13 H 5.741092 7.091175 5.694807 2.158666 3.392395 14 C 1.788821 2.677409 2.639347 2.563893 1.494837 15 H 2.446079 2.844174 3.583202 3.151719 2.175457 16 H 2.452191 3.212465 2.875756 2.766404 2.176599 17 C 1.788826 2.677385 2.639388 3.742094 2.445486 18 H 2.452192 3.212450 2.875793 4.529923 3.350353 19 H 2.446074 2.844115 3.583223 4.327907 3.027890 6 7 8 9 10 6 C 0.000000 7 C 1.389532 0.000000 8 C 2.407283 1.404265 0.000000 9 C 2.789810 2.432107 1.394625 0.000000 10 H 3.433856 3.915504 3.416742 2.167028 0.000000 11 H 2.158425 1.088114 2.167028 3.416743 5.003578 12 H 3.392395 2.158666 1.089528 2.156216 4.313563 13 H 3.879067 3.417451 2.156216 1.089528 2.487028 14 C 2.445486 3.742109 4.268429 3.815061 2.830782 15 H 3.027806 4.327791 4.887015 4.420872 3.295464 16 H 3.350396 4.530013 4.820840 4.110142 2.645101 17 C 1.494837 2.563892 3.815050 4.268408 4.600163 18 H 2.176588 2.766412 4.110097 4.820745 5.455963 19 H 2.175465 3.151666 4.420871 4.887092 5.140853 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.313563 2.482527 0.000000 14 C 4.600180 5.355021 4.706660 0.000000 15 H 5.140705 5.968960 5.282532 1.105733 0.000000 16 H 5.456069 5.885360 4.831036 1.105067 1.746282 17 C 2.830788 4.706650 5.354993 2.627766 3.065692 18 H 2.645173 4.831003 5.885242 3.630445 4.148401 19 H 3.295335 5.282502 5.969052 3.065729 3.111365 16 17 18 19 16 H 0.000000 17 C 3.630458 0.000000 18 H 4.551015 1.105068 0.000000 19 H 4.148433 1.105733 1.746281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571433 0.7256031 0.6484141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7639030178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 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) = -0.915638363913E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-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 16 -0.001427437 0.000000372 0.000197881 2 8 0.000593952 0.000001518 -0.002905724 3 8 -0.003901010 0.000002115 0.000357070 4 6 0.000584614 0.000045748 -0.000120974 5 6 0.000230048 0.000002250 0.001273300 6 6 0.000229766 -0.000004656 0.001273744 7 6 0.000583546 -0.000045917 -0.000118163 8 6 0.001056947 0.000012267 -0.001798804 9 6 0.001057739 -0.000009960 -0.001800753 10 1 0.000048415 0.000003863 -0.000009839 11 1 0.000048254 -0.000003878 -0.000009412 12 1 0.000107931 -0.000004563 -0.000270472 13 1 0.000108025 0.000004961 -0.000270807 14 6 0.000258607 -0.000171410 0.001713609 15 1 0.000051786 -0.000109319 0.000168345 16 1 0.000029250 0.000036216 0.000220305 17 6 0.000258525 0.000168064 0.001712391 18 1 0.000029175 -0.000036517 0.000219992 19 1 0.000051867 0.000108846 0.000168312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901010 RMS 0.000892653 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717655 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.52160 # 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 16 0 -1.674753 0.000063 0.137740 2 8 0 -2.995705 0.000693 -0.443509 3 8 0 -1.545436 -0.001132 1.577303 4 6 0 1.860016 -1.413665 -0.114272 5 6 0 0.694271 -0.712430 -0.397573 6 6 0 0.694430 0.712907 -0.396518 7 6 0 1.860361 1.413461 -0.112293 8 6 0 3.024344 0.696841 0.209478 9 6 0 3.024165 -0.697781 0.208534 10 1 0 1.866730 -2.501762 -0.110521 11 1 0 1.867342 2.501550 -0.107022 12 1 0 3.930955 1.240545 0.473118 13 1 0 3.930628 -1.242074 0.471463 14 6 0 -0.666791 -1.314344 -0.536764 15 1 0 -0.917744 -1.562005 -1.584917 16 1 0 -0.768130 -2.273483 0.002909 17 6 0 -0.666510 1.315332 -0.534670 18 1 0 -0.767608 2.273616 0.006569 19 1 0 -0.917467 1.564756 -1.582404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443179 0.000000 3 O 1.445360 2.487361 0.000000 4 C 3.815328 5.068218 4.056326 0.000000 5 C 2.531102 3.758534 3.069588 1.389587 0.000000 6 C 2.531128 3.758531 3.069662 2.441426 1.425337 7 C 3.815396 5.068234 4.056509 2.827127 2.441427 8 C 4.751016 6.095244 4.820892 2.432018 2.789946 9 C 4.750981 6.095232 4.820799 1.404257 2.407486 10 H 4.343140 5.478726 4.554644 1.088124 2.158419 11 H 4.343246 5.478753 4.554934 3.915229 3.433684 12 H 5.751107 7.096200 5.722922 3.417403 3.879219 13 H 5.751050 7.096178 5.722770 2.158695 3.392603 14 C 1.788465 2.676165 2.639284 2.563809 1.494712 15 H 2.445540 2.839501 3.581894 3.146546 2.174892 16 H 2.451358 3.214538 2.871673 2.767701 2.176210 17 C 1.788469 2.676142 2.639322 3.742659 2.445882 18 H 2.451359 3.214524 2.871707 4.529354 3.349162 19 H 2.445536 2.839446 3.581913 4.329066 3.031022 6 7 8 9 10 6 C 0.000000 7 C 1.389588 0.000000 8 C 2.407485 1.404257 0.000000 9 C 2.789944 2.432018 1.394622 0.000000 10 H 3.433683 3.915229 3.416655 2.166979 0.000000 11 H 2.158419 1.088124 2.166979 3.416655 5.003314 12 H 3.392603 2.158695 1.089524 2.156242 4.313527 13 H 3.879216 3.417404 2.156242 1.089524 2.487005 14 C 2.445882 3.742672 4.269217 3.815596 2.830261 15 H 3.030944 4.328959 4.884905 4.416106 3.287899 16 H 3.349202 4.529437 4.821655 4.111766 2.647162 17 C 1.494711 2.563808 3.815586 4.269199 4.600806 18 H 2.176200 2.767709 4.111725 4.821569 5.455060 19 H 2.174899 3.146497 4.416106 4.884976 5.143419 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.313527 2.482620 0.000000 14 C 4.600821 5.355986 4.707229 0.000000 15 H 5.143283 5.966546 5.276151 1.105866 0.000000 16 H 5.455157 5.886500 4.833392 1.105199 1.746361 17 C 2.830266 4.707220 5.355961 2.629677 3.073306 18 H 2.647228 4.833362 5.886393 3.630265 4.155401 19 H 3.287780 5.276123 5.966632 3.073340 3.126762 16 17 18 19 16 H 0.000000 17 C 3.630278 0.000000 18 H 4.547101 1.105200 0.000000 19 H 4.155430 1.105865 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605225 0.7236561 0.6464973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6572766410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 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) = -0.920143210744E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 16 -0.001358854 0.000000319 0.000207494 2 8 0.000629621 0.000001459 -0.002818074 3 8 -0.003803475 0.000001970 0.000324706 4 6 0.000561445 0.000044884 -0.000129001 5 6 0.000226573 0.000002408 0.001224529 6 6 0.000226324 -0.000004690 0.001224941 7 6 0.000560503 -0.000045011 -0.000126431 8 6 0.001000233 0.000012448 -0.001742311 9 6 0.001000935 -0.000010198 -0.001744098 10 1 0.000046559 0.000003787 -0.000011014 11 1 0.000046418 -0.000003799 -0.000010622 12 1 0.000101174 -0.000004455 -0.000261076 13 1 0.000101256 0.000004840 -0.000261381 14 6 0.000252301 -0.000166714 0.001679261 15 1 0.000049228 -0.000107233 0.000166544 16 1 0.000029146 0.000036890 0.000216065 17 6 0.000252232 0.000163496 0.001678171 18 1 0.000029077 -0.000037185 0.000215775 19 1 0.000049303 0.000106783 0.000166523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803475 RMS 0.000866618 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822269 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.76588 # 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 16 0 -1.677679 0.000063 0.138178 2 8 0 -2.992976 0.000700 -0.456121 3 8 0 -1.562361 -0.001124 1.578894 4 6 0 1.863279 -1.413523 -0.115084 5 6 0 0.695499 -0.712355 -0.390366 6 6 0 0.695658 0.712820 -0.389309 7 6 0 1.863619 1.413318 -0.113090 8 6 0 3.030263 0.696848 0.199177 9 6 0 3.030088 -0.697775 0.198222 10 1 0 1.869980 -2.501630 -0.111349 11 1 0 1.870581 2.501417 -0.107822 12 1 0 3.939062 1.240602 0.455049 13 1 0 3.938743 -1.242107 0.453374 14 6 0 -0.665246 -1.315310 -0.526756 15 1 0 -0.914443 -1.569815 -1.573829 16 1 0 -0.766064 -2.271452 0.018574 17 6 0 -0.664966 1.316280 -0.524669 18 1 0 -0.765546 2.271561 0.022214 19 1 0 -0.914160 1.572535 -1.571314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443329 0.000000 3 O 1.445324 2.487559 0.000000 4 C 3.821093 5.069472 4.074241 0.000000 5 C 2.533549 3.757342 3.079248 1.389650 0.000000 6 C 2.533573 3.757339 3.079315 2.441284 1.425175 7 C 3.821153 5.069485 4.074407 2.826842 2.441285 8 C 4.759616 6.098643 4.845923 2.431929 2.790079 9 C 4.759585 6.098633 4.845839 1.404243 2.407686 10 H 4.348173 5.479859 4.570603 1.088134 2.158416 11 H 4.348268 5.479881 4.570866 3.914953 3.433509 12 H 5.760826 7.100756 5.750701 3.417354 3.879365 13 H 5.760775 7.100738 5.750563 2.158722 3.392811 14 C 1.788117 2.674920 2.639254 2.563700 1.494585 15 H 2.444998 2.834799 3.580537 3.141353 2.174335 16 H 2.450537 3.216698 2.867591 2.768999 2.175818 17 C 1.788122 2.674898 2.639288 3.743208 2.446276 18 H 2.450538 3.216685 2.867623 4.528732 3.347930 19 H 2.444994 2.834749 3.580555 4.330279 3.034199 6 7 8 9 10 6 C 0.000000 7 C 1.389650 0.000000 8 C 2.407686 1.404243 0.000000 9 C 2.790077 2.431929 1.394624 0.000000 10 H 3.433508 3.914954 3.416569 2.166928 0.000000 11 H 2.158416 1.088134 2.166928 3.416570 5.003048 12 H 3.392811 2.158722 1.089520 2.156270 4.313492 13 H 3.879363 3.417354 2.156270 1.089521 2.486984 14 C 2.446275 3.743219 4.269959 3.816076 2.829715 15 H 3.034128 4.330181 4.882829 4.411342 3.280264 16 H 3.347966 4.528808 4.822398 4.113332 2.649262 17 C 1.494585 2.563699 3.816067 4.269943 4.601437 18 H 2.175808 2.769006 4.113296 4.822320 5.454098 19 H 2.174342 3.141309 4.411342 4.882894 5.146042 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.313492 2.482710 0.000000 14 C 4.601449 5.356892 4.707731 0.000000 15 H 5.145917 5.964168 5.269759 1.105999 0.000000 16 H 5.454187 5.887551 4.835681 1.105331 1.746442 17 C 2.829719 4.707722 5.356870 2.631591 3.080993 18 H 2.649323 4.835655 5.887453 3.630024 4.162414 19 H 3.280155 5.269734 5.964247 3.081024 3.142351 16 17 18 19 16 H 0.000000 17 C 3.630035 0.000000 18 H 4.543015 1.105332 0.000000 19 H 4.162442 1.105998 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637736 0.7217479 0.6446236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5523969043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.924516750050E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 16 -0.001292957 0.000000274 0.000213529 2 8 0.000661951 0.000001409 -0.002730998 3 8 -0.003702913 0.000001831 0.000291362 4 6 0.000538104 0.000044022 -0.000135024 5 6 0.000222393 0.000002374 0.001178365 6 6 0.000222168 -0.000004545 0.001178746 7 6 0.000537277 -0.000044115 -0.000132682 8 6 0.000945878 0.000012525 -0.001687650 9 6 0.000946496 -0.000010328 -0.001689281 10 1 0.000044661 0.000003715 -0.000011893 11 1 0.000044538 -0.000003721 -0.000011536 12 1 0.000094732 -0.000004363 -0.000252099 13 1 0.000094802 0.000004736 -0.000252376 14 6 0.000245661 -0.000162437 0.001644832 15 1 0.000046850 -0.000105212 0.000164735 16 1 0.000028951 0.000037574 0.000211826 17 6 0.000245601 0.000159340 0.001643860 18 1 0.000028886 -0.000037863 0.000211557 19 1 0.000046921 0.000104783 0.000164726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702913 RMS 0.000840868 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940670 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.01015 # 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 16 0 -1.680542 0.000064 0.138640 2 8 0 -2.990024 0.000706 -0.468718 3 8 0 -1.579330 -0.001116 1.580382 4 6 0 1.866499 -1.413380 -0.115952 5 6 0 0.696738 -0.712279 -0.383218 6 6 0 0.696896 0.712731 -0.382158 7 6 0 1.866834 1.413175 -0.113944 8 6 0 3.036032 0.696858 0.188895 9 6 0 3.035861 -0.697771 0.187931 10 1 0 1.873189 -2.501497 -0.112257 11 1 0 1.873781 2.501284 -0.108706 12 1 0 3.946932 1.240659 0.437064 13 1 0 3.946620 -1.242140 0.435369 14 6 0 -0.663696 -1.316280 -0.516657 15 1 0 -0.911215 -1.577725 -1.562558 16 1 0 -0.763956 -2.269333 0.034420 17 6 0 -0.663416 1.317231 -0.514576 18 1 0 -0.763442 2.269418 0.038041 19 1 0 -0.910926 1.580415 -1.560042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443478 0.000000 3 O 1.445290 2.487744 0.000000 4 C 3.826766 5.070493 4.092161 0.000000 5 C 2.535987 3.756045 3.089007 1.389717 0.000000 6 C 2.536008 3.756042 3.089068 2.441144 1.425010 7 C 3.826821 5.070503 4.092310 2.826556 2.441145 8 C 4.768031 6.101675 4.870829 2.431840 2.790211 9 C 4.768003 6.101667 4.870753 1.404225 2.407886 10 H 4.353132 5.480778 4.586592 1.088144 2.158415 11 H 4.353217 5.480794 4.586829 3.914678 3.433333 12 H 5.770321 7.104878 5.778301 3.417302 3.879509 13 H 5.770275 7.104863 5.778176 2.158746 3.393018 14 C 1.787778 2.673677 2.639245 2.563568 1.494458 15 H 2.444454 2.830085 3.579126 3.136140 2.173788 16 H 2.449726 3.218945 2.863502 2.770299 2.175423 17 C 1.787782 2.673657 2.639277 3.743743 2.446669 18 H 2.449727 3.218933 2.863532 4.528058 3.346656 19 H 2.444451 2.830038 3.579143 4.331547 3.037425 6 7 8 9 10 6 C 0.000000 7 C 1.389718 0.000000 8 C 2.407885 1.404225 0.000000 9 C 2.790210 2.431840 1.394629 0.000000 10 H 3.433333 3.914678 3.416485 2.166875 0.000000 11 H 2.158416 1.088144 2.166876 3.416486 5.002783 12 H 3.393018 2.158746 1.089517 2.156300 4.313456 13 H 3.879507 3.417303 2.156300 1.089517 2.486965 14 C 2.446668 3.743753 4.270658 3.816506 2.829146 15 H 3.037359 4.331457 4.880786 4.406578 3.272557 16 H 3.346689 4.528127 4.823076 4.114848 2.651404 17 C 1.494458 2.563567 3.816498 4.270644 4.602055 18 H 2.175415 2.770307 4.114815 4.823005 5.453077 19 H 2.173794 3.136099 4.406579 4.880847 5.148727 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.313456 2.482800 0.000000 14 C 4.602066 5.357744 4.708171 0.000000 15 H 5.148612 5.961826 5.263354 1.106132 0.000000 16 H 5.453158 5.888517 4.837914 1.105463 1.746524 17 C 2.829149 4.708163 5.357725 2.633512 3.088760 18 H 2.651460 4.837891 5.888429 3.629720 4.169444 19 H 3.272457 5.263331 5.961899 3.088789 3.158141 16 17 18 19 16 H 0.000000 17 C 3.629731 0.000000 18 H 4.538753 1.105464 0.000000 19 H 4.169469 1.106131 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669043 0.7198794 0.6427925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4493677508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.928760956729E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 16 -0.001229626 0.000000232 0.000216867 2 8 0.000691109 0.000001365 -0.002644493 3 8 -0.003600516 0.000001701 0.000257690 4 6 0.000514937 0.000043167 -0.000139392 5 6 0.000217653 0.000002295 0.001134394 6 6 0.000217451 -0.000004361 0.001134746 7 6 0.000514213 -0.000043228 -0.000137263 8 6 0.000893721 0.000012623 -0.001634581 9 6 0.000894266 -0.000010477 -0.001636063 10 1 0.000042751 0.000003643 -0.000012537 11 1 0.000042642 -0.000003647 -0.000012213 12 1 0.000088585 -0.000004286 -0.000243481 13 1 0.000088645 0.000004647 -0.000243733 14 6 0.000238801 -0.000158357 0.001610164 15 1 0.000044629 -0.000103190 0.000162886 16 1 0.000028676 0.000038254 0.000207536 17 6 0.000238751 0.000155375 0.001609300 18 1 0.000028617 -0.000038538 0.000207288 19 1 0.000044695 0.000102783 0.000162887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600516 RMS 0.000815434 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072523 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.25442 # 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 16 0 -1.683343 0.000064 0.139122 2 8 0 -2.986851 0.000713 -0.481295 3 8 0 -1.596333 -0.001108 1.581760 4 6 0 1.869673 -1.413238 -0.116869 5 6 0 0.697986 -0.712201 -0.376122 6 6 0 0.698142 0.712640 -0.375060 7 6 0 1.870003 1.413033 -0.114848 8 6 0 3.041654 0.696869 0.178629 9 6 0 3.041485 -0.697768 0.177655 10 1 0 1.876353 -2.501365 -0.113236 11 1 0 1.876937 2.501152 -0.109660 12 1 0 3.954572 1.240716 0.419151 13 1 0 3.954266 -1.242172 0.417438 14 6 0 -0.662142 -1.317253 -0.506469 15 1 0 -0.908055 -1.585737 -1.551105 16 1 0 -0.761808 -2.267123 0.050446 17 6 0 -0.661863 1.318185 -0.504392 18 1 0 -0.761298 2.267184 0.054048 19 1 0 -0.907761 1.588398 -1.548586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443624 0.000000 3 O 1.445260 2.487919 0.000000 4 C 3.832346 5.071281 4.110067 0.000000 5 C 2.538410 3.754641 3.098847 1.389790 0.000000 6 C 2.538429 3.754638 3.098902 2.441005 1.424842 7 C 3.832395 5.071288 4.110202 2.826271 2.441006 8 C 4.776263 6.104343 4.895597 2.431750 2.790342 9 C 4.776239 6.104337 4.895529 1.404203 2.408084 10 H 4.358012 5.481479 4.602591 1.088154 2.158417 11 H 4.358088 5.481491 4.602805 3.914403 3.433157 12 H 5.779595 7.108570 5.805715 3.417249 3.879652 13 H 5.779554 7.108557 5.805603 2.158767 3.393224 14 C 1.787446 2.672441 2.639252 2.563414 1.494331 15 H 2.443912 2.825369 3.577655 3.130904 2.173250 16 H 2.448924 3.221280 2.859402 2.771607 2.175027 17 C 1.787450 2.672422 2.639280 3.744265 2.447062 18 H 2.448926 3.221269 2.859429 4.527331 3.345339 19 H 2.443909 2.825327 3.577670 4.332871 3.040699 6 7 8 9 10 6 C 0.000000 7 C 1.389790 0.000000 8 C 2.408084 1.404203 0.000000 9 C 2.790341 2.431750 1.394637 0.000000 10 H 3.433157 3.914403 3.416403 2.166821 0.000000 11 H 2.158418 1.088154 2.166821 3.416403 5.002518 12 H 3.393224 2.158767 1.089514 2.156332 4.313421 13 H 3.879650 3.417249 2.156332 1.089514 2.486947 14 C 2.447061 3.744274 4.271317 3.816889 2.828553 15 H 3.040640 4.332789 4.878777 4.401814 3.264777 16 H 3.345370 4.527394 4.823692 4.116321 2.653593 17 C 1.494331 2.563412 3.816882 4.271304 4.602663 18 H 2.175019 2.771614 4.116291 4.823627 5.451995 19 H 2.173256 3.130867 4.401815 4.878833 5.151474 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.313421 2.482888 0.000000 14 C 4.602673 5.358547 4.708552 0.000000 15 H 5.151369 5.959520 5.256934 1.106265 0.000000 16 H 5.452069 5.889407 4.840100 1.105595 1.746608 17 C 2.828556 4.708545 5.358530 2.635439 3.096609 18 H 2.653644 4.840079 5.889327 3.629353 4.176489 19 H 3.264685 5.256914 5.959587 3.096635 3.174137 16 17 18 19 16 H 0.000000 17 C 3.629363 0.000000 18 H 4.534309 1.105596 0.000000 19 H 4.176512 1.106264 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699209 0.7180511 0.6410037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3482607946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.932877780538E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001168742 0.000000194 0.000218167 2 8 0.000717254 0.000001327 -0.002558618 3 8 -0.003497131 0.000001579 0.000224158 4 6 0.000492053 0.000042318 -0.000142427 5 6 0.000212526 0.000002153 0.001092302 6 6 0.000212347 -0.000004123 0.001092626 7 6 0.000491420 -0.000042350 -0.000140498 8 6 0.000843691 0.000012720 -0.001582898 9 6 0.000844170 -0.000010625 -0.001584244 10 1 0.000040845 0.000003573 -0.000012993 11 1 0.000040751 -0.000003574 -0.000012699 12 1 0.000082717 -0.000004219 -0.000235173 13 1 0.000082768 0.000004568 -0.000235400 14 6 0.000231804 -0.000154347 0.001575194 15 1 0.000042545 -0.000101131 0.000160978 16 1 0.000028335 0.000038920 0.000203169 17 6 0.000231762 0.000151472 0.001574431 18 1 0.000028279 -0.000039197 0.000202938 19 1 0.000042607 0.000100742 0.000160989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497131 RMS 0.000790343 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216904 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.49870 # 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 16 0 -1.686083 0.000065 0.139620 2 8 0 -2.983459 0.000719 -0.493849 3 8 0 -1.613359 -0.001101 1.583022 4 6 0 1.872798 -1.413096 -0.117831 5 6 0 0.699239 -0.712122 -0.369074 6 6 0 0.699394 0.712549 -0.368010 7 6 0 1.873124 1.412891 -0.115798 8 6 0 3.047129 0.696881 0.168376 9 6 0 3.046963 -0.697767 0.167394 10 1 0 1.879469 -2.501233 -0.114274 11 1 0 1.880045 2.501020 -0.110677 12 1 0 3.961985 1.240771 0.401302 13 1 0 3.961685 -1.242202 0.399572 14 6 0 -0.660585 -1.318230 -0.496192 15 1 0 -0.904959 -1.593852 -1.539470 16 1 0 -0.759625 -2.264820 0.066649 17 6 0 -0.660306 1.319143 -0.494120 18 1 0 -0.759119 2.264856 0.070234 19 1 0 -0.904660 1.596484 -1.536947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443768 0.000000 3 O 1.445234 2.488085 0.000000 4 C 3.837830 5.071834 4.127944 0.000000 5 C 2.540815 3.753129 3.108752 1.389867 0.000000 6 C 2.540831 3.753125 3.108802 2.440867 1.424672 7 C 3.837873 5.071839 4.128065 2.825988 2.440868 8 C 4.784316 6.106651 4.920219 2.431660 2.790472 9 C 4.784294 6.106646 4.920158 1.404177 2.408281 10 H 4.362810 5.481962 4.618584 1.088163 2.158421 11 H 4.362877 5.481971 4.618777 3.914129 3.432981 12 H 5.788653 7.111837 5.832939 3.417194 3.879792 13 H 5.788617 7.111827 5.832839 2.158787 3.393429 14 C 1.787121 2.671212 2.639268 2.563238 1.494204 15 H 2.443372 2.820664 3.576121 3.125646 2.172722 16 H 2.448132 3.223703 2.855289 2.772926 2.174628 17 C 1.787124 2.671195 2.639294 3.744775 2.447456 18 H 2.448133 3.223693 2.855313 4.526554 3.343980 19 H 2.443369 2.820625 3.576134 4.334251 3.044024 6 7 8 9 10 6 C 0.000000 7 C 1.389867 0.000000 8 C 2.408280 1.404177 0.000000 9 C 2.790471 2.431660 1.394648 0.000000 10 H 3.432980 3.914129 3.416322 2.166765 0.000000 11 H 2.158422 1.088163 2.166765 3.416322 5.002254 12 H 3.393429 2.158786 1.089510 2.156364 4.313385 13 H 3.879791 3.417194 2.156365 1.089510 2.486930 14 C 2.447455 3.744783 4.271939 3.817229 2.827938 15 H 3.043970 4.334176 4.876801 4.397049 3.256925 16 H 3.344008 4.526611 4.824251 4.117757 2.655831 17 C 1.494204 2.563237 3.817222 4.271928 4.603261 18 H 2.174621 2.772933 4.117730 4.824193 5.450853 19 H 2.172727 3.125613 4.397050 4.876853 5.154285 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.313385 2.482974 0.000000 14 C 4.603270 5.359304 4.708881 0.000000 15 H 5.154190 5.957250 5.250501 1.106397 0.000000 16 H 5.450920 5.890226 4.842247 1.105727 1.746693 17 C 2.827940 4.708874 5.359289 2.637374 3.104537 18 H 2.655878 4.842229 5.890154 3.628919 4.183545 19 H 3.256841 5.250483 5.957312 3.104561 3.190337 16 17 18 19 16 H 0.000000 17 C 3.628928 0.000000 18 H 4.529678 1.105727 0.000000 19 H 4.183566 1.106397 1.746693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728288 0.7162632 0.6392568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2491248633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.936869158654E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 16 -0.001110193 0.000000162 0.000217917 2 8 0.000740542 0.000001292 -0.002473461 3 8 -0.003393371 0.000001463 0.000191106 4 6 0.000469584 0.000041473 -0.000144369 5 6 0.000207109 0.000001992 0.001051834 6 6 0.000206947 -0.000003870 0.001052131 7 6 0.000469033 -0.000041483 -0.000142630 8 6 0.000795680 0.000012820 -0.001532455 9 6 0.000796099 -0.000010775 -0.001533672 10 1 0.000038959 0.000003504 -0.000013296 11 1 0.000038877 -0.000003502 -0.000013032 12 1 0.000077111 -0.000004161 -0.000227133 13 1 0.000077155 0.000004500 -0.000227337 14 6 0.000224729 -0.000150335 0.001539916 15 1 0.000040581 -0.000099014 0.000159003 16 1 0.000027937 0.000039562 0.000198712 17 6 0.000224695 0.000147565 0.001539243 18 1 0.000027885 -0.000039834 0.000198499 19 1 0.000040640 0.000098642 0.000159023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393371 RMS 0.000765615 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004373388 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.74297 # 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 16 0 -1.688763 0.000065 0.140131 2 8 0 -2.979850 0.000726 -0.506375 3 8 0 -1.630402 -0.001094 1.584162 4 6 0 1.875873 -1.412955 -0.118833 5 6 0 0.700496 -0.712043 -0.362070 6 6 0 0.700651 0.712457 -0.361004 7 6 0 1.876195 1.412749 -0.116788 8 6 0 3.052460 0.696895 0.158135 9 6 0 3.052297 -0.697767 0.157145 10 1 0 1.882533 -2.501102 -0.115365 11 1 0 1.883103 2.500888 -0.111747 12 1 0 3.969177 1.240826 0.383510 13 1 0 3.968882 -1.242232 0.381765 14 6 0 -0.659026 -1.319209 -0.485828 15 1 0 -0.901923 -1.602067 -1.527653 16 1 0 -0.757409 -2.262420 0.083027 17 6 0 -0.658747 1.320104 -0.483761 18 1 0 -0.756906 2.262432 0.086596 19 1 0 -0.901620 1.604670 -1.525126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443910 0.000000 3 O 1.445211 2.488244 0.000000 4 C 3.843216 5.072152 4.145782 0.000000 5 C 2.543199 3.751507 3.118710 1.389947 0.000000 6 C 2.543213 3.751504 3.118755 2.440731 1.424500 7 C 3.843254 5.072155 4.145890 2.825705 2.440732 8 C 4.792190 6.108600 4.944688 2.431570 2.790601 9 C 4.792171 6.108596 4.944633 1.404148 2.408476 10 H 4.367524 5.482226 4.634560 1.088173 2.158427 11 H 4.367583 5.482231 4.634732 3.913856 3.432805 12 H 5.797500 7.114684 5.859967 3.417137 3.879931 13 H 5.797468 7.114676 5.859878 2.158804 3.393633 14 C 1.786803 2.669995 2.639291 2.563042 1.494077 15 H 2.442835 2.815978 3.574519 3.120367 2.172204 16 H 2.447350 3.226216 2.851161 2.774259 2.174229 17 C 1.786806 2.669979 2.639315 3.745274 2.447850 18 H 2.447351 3.226207 2.851184 4.525726 3.342577 19 H 2.442832 2.815943 3.574531 4.335687 3.047397 6 7 8 9 10 6 C 0.000000 7 C 1.389948 0.000000 8 C 2.408476 1.404148 0.000000 9 C 2.790600 2.431570 1.394662 0.000000 10 H 3.432804 3.913856 3.416243 2.166708 0.000000 11 H 2.158428 1.088173 2.166708 3.416243 5.001991 12 H 3.393633 2.158804 1.089507 2.156398 4.313349 13 H 3.879930 3.417137 2.156399 1.089507 2.486914 14 C 2.447850 3.745281 4.272528 3.817528 2.827302 15 H 3.047348 4.335619 4.874859 4.392284 3.249003 16 H 3.342603 4.525778 4.824758 4.119162 2.658124 17 C 1.494077 2.563041 3.817522 4.272518 4.603850 18 H 2.174222 2.774265 4.119138 4.824706 5.449650 19 H 2.172209 3.120337 4.392285 4.874906 5.157160 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.313349 2.483059 0.000000 14 C 4.603857 5.360018 4.709159 0.000000 15 H 5.157073 5.955015 5.244054 1.106529 0.000000 16 H 5.449711 5.890980 4.844364 1.105858 1.746780 17 C 2.827304 4.709154 5.360005 2.639314 3.112544 18 H 2.658167 4.844348 5.890915 3.628416 4.190606 19 H 3.248927 5.244038 5.955071 3.112565 3.206738 16 17 18 19 16 H 0.000000 17 C 3.628425 0.000000 18 H 4.524854 1.105859 0.000000 19 H 4.190626 1.106529 1.746780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756324 0.7145156 0.6375512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1519938597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.940737023395E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 16 -0.001053876 0.000000133 0.000216469 2 8 0.000761131 0.000001259 -0.002389111 3 8 -0.003289674 0.000001356 0.000158774 4 6 0.000447454 0.000040636 -0.000145459 5 6 0.000201546 0.000001689 0.001012816 6 6 0.000201404 -0.000003482 0.001013084 7 6 0.000446976 -0.000040622 -0.000143894 8 6 0.000749675 0.000012806 -0.001483103 9 6 0.000750041 -0.000010812 -0.001484204 10 1 0.000037102 0.000003436 -0.000013481 11 1 0.000037031 -0.000003433 -0.000013242 12 1 0.000071756 -0.000004110 -0.000219331 13 1 0.000071793 0.000004437 -0.000219515 14 6 0.000217615 -0.000146272 0.001504349 15 1 0.000038724 -0.000096834 0.000156963 16 1 0.000027493 0.000040178 0.000194167 17 6 0.000217588 0.000143599 0.001503760 18 1 0.000027445 -0.000040444 0.000193968 19 1 0.000038777 0.000096479 0.000156990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289674 RMS 0.000741260 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542102 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.98724 # 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 16 0 -1.691382 0.000066 0.140653 2 8 0 -2.976025 0.000733 -0.518870 3 8 0 -1.647455 -0.001087 1.585176 4 6 0 1.878895 -1.412814 -0.119871 5 6 0 0.701755 -0.711962 -0.355108 6 6 0 0.701909 0.712365 -0.354040 7 6 0 1.879213 1.412609 -0.117816 8 6 0 3.057647 0.696910 0.147904 9 6 0 3.057486 -0.697768 0.146907 10 1 0 1.885544 -2.500971 -0.116502 11 1 0 1.886107 2.500758 -0.112866 12 1 0 3.976151 1.240880 0.365772 13 1 0 3.975861 -1.242261 0.364012 14 6 0 -0.657466 -1.320190 -0.475378 15 1 0 -0.898946 -1.610379 -1.515655 16 1 0 -0.755163 -2.259922 0.099576 17 6 0 -0.657187 1.321067 -0.473315 18 1 0 -0.754664 2.259910 0.103130 19 1 0 -0.898638 1.612955 -1.513123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444050 0.000000 3 O 1.445191 2.488396 0.000000 4 C 3.848503 5.072234 4.163568 0.000000 5 C 2.545558 3.749776 3.128711 1.390031 0.000000 6 C 2.545571 3.749772 3.128751 2.440597 1.424327 7 C 3.848536 5.072236 4.163665 2.825423 2.440597 8 C 4.799888 6.110192 4.968998 2.431480 2.790729 9 C 4.799871 6.110190 4.968949 1.404115 2.408670 10 H 4.372151 5.482268 4.650506 1.088182 2.158435 11 H 4.372203 5.482271 4.650660 3.913585 3.432629 12 H 5.806137 7.117114 5.886796 3.417078 3.880068 13 H 5.806109 7.117108 5.886717 2.158819 3.393835 14 C 1.786492 2.668791 2.639317 2.562829 1.493951 15 H 2.442303 2.811320 3.572848 3.115067 2.171697 16 H 2.446577 3.228818 2.847021 2.775610 2.173828 17 C 1.786494 2.668776 2.639339 3.745763 2.448245 18 H 2.446578 3.228809 2.847041 4.524849 3.341131 19 H 2.442300 2.811288 3.572858 4.337178 3.050819 6 7 8 9 10 6 C 0.000000 7 C 1.390032 0.000000 8 C 2.408669 1.404115 0.000000 9 C 2.790729 2.431480 1.394679 0.000000 10 H 3.432628 3.913585 3.416164 2.166650 0.000000 11 H 2.158435 1.088182 2.166650 3.416165 5.001730 12 H 3.393835 2.158819 1.089504 2.156433 4.313314 13 H 3.880067 3.417078 2.156433 1.089504 2.486900 14 C 2.448245 3.745769 4.273084 3.817790 2.826647 15 H 3.050775 4.337116 4.872950 4.387519 3.241013 16 H 3.341155 4.524896 4.825217 4.120541 2.660475 17 C 1.493951 2.562828 3.817785 4.273075 4.604429 18 H 2.173822 2.775616 4.120520 4.825170 5.448386 19 H 2.171701 3.115040 4.387521 4.872993 5.160097 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.313314 2.483142 0.000000 14 C 4.604436 5.360693 4.709391 0.000000 15 H 5.160018 5.952816 5.237595 1.106660 0.000000 16 H 5.448442 5.891673 4.846457 1.105990 1.746869 17 C 2.826648 4.709387 5.360681 2.641258 3.120625 18 H 2.660514 4.846443 5.891615 3.627841 4.197668 19 H 3.240944 5.237581 5.952867 3.120644 3.223335 16 17 18 19 16 H 0.000000 17 C 3.627849 0.000000 18 H 4.519833 1.105990 0.000000 19 H 4.197685 1.106660 1.746869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783354 0.7128085 0.6358867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0568917106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.944483306801E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 16 -0.000999700 0.000000106 0.000214087 2 8 0.000779157 0.000001228 -0.002305667 3 8 -0.003186367 0.000001255 0.000127346 4 6 0.000425860 0.000039805 -0.000145819 5 6 0.000195822 0.000001384 0.000975069 6 6 0.000195699 -0.000003095 0.000975314 7 6 0.000425446 -0.000039773 -0.000144416 8 6 0.000705521 0.000012812 -0.001434779 9 6 0.000705841 -0.000010868 -0.001435770 10 1 0.000035282 0.000003369 -0.000013568 11 1 0.000035220 -0.000003364 -0.000013354 12 1 0.000066638 -0.000004064 -0.000211739 13 1 0.000066669 0.000004381 -0.000211904 14 6 0.000210495 -0.000142147 0.001468539 15 1 0.000036960 -0.000094584 0.000154857 16 1 0.000027010 0.000040765 0.000189534 17 6 0.000210474 0.000139569 0.001468028 18 1 0.000026965 -0.000041025 0.000189350 19 1 0.000037010 0.000094245 0.000154891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186367 RMS 0.000717290 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723592 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.23152 # 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 16 0 -1.693941 0.000066 0.141186 2 8 0 -2.971985 0.000739 -0.531330 3 8 0 -1.664511 -0.001081 1.586061 4 6 0 1.881862 -1.412674 -0.120943 5 6 0 0.703016 -0.711881 -0.348184 6 6 0 0.703169 0.712272 -0.347115 7 6 0 1.882178 1.412469 -0.118878 8 6 0 3.062693 0.696926 0.137682 9 6 0 3.062533 -0.697771 0.136678 10 1 0 1.888498 -2.500841 -0.117681 11 1 0 1.889057 2.500628 -0.114027 12 1 0 3.982911 1.240933 0.348082 13 1 0 3.982624 -1.242290 0.346308 14 6 0 -0.655906 -1.321173 -0.464845 15 1 0 -0.896025 -1.618787 -1.503476 16 1 0 -0.752889 -2.257323 0.116293 17 6 0 -0.655627 1.322032 -0.462785 18 1 0 -0.752392 2.257286 0.119831 19 1 0 -0.895712 1.621335 -1.500938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444186 0.000000 3 O 1.445176 2.488541 0.000000 4 C 3.853689 5.072079 4.181295 0.000000 5 C 2.547892 3.747933 3.138746 1.390118 0.000000 6 C 2.547904 3.747929 3.138782 2.440464 1.424153 7 C 3.853718 5.072080 4.181381 2.825144 2.440465 8 C 4.807410 6.111431 4.993143 2.431391 2.790856 9 C 4.807395 6.111429 4.993100 1.404079 2.408862 10 H 4.376691 5.482090 4.666414 1.088192 2.158443 11 H 4.376736 5.482090 4.666551 3.913315 3.432454 12 H 5.814568 7.119130 5.913423 3.417019 3.880203 13 H 5.814544 7.119126 5.913352 2.158832 3.394037 14 C 1.786187 2.667601 2.639346 2.562598 1.493825 15 H 2.441775 2.806696 3.571104 3.109749 2.171200 16 H 2.445814 3.231509 2.842870 2.776982 2.173428 17 C 1.786189 2.667588 2.639365 3.746241 2.448641 18 H 2.445815 3.231502 2.842888 4.523923 3.339641 19 H 2.441773 2.806667 3.571114 4.338723 3.054287 6 7 8 9 10 6 C 0.000000 7 C 1.390119 0.000000 8 C 2.408862 1.404079 0.000000 9 C 2.790856 2.431391 1.394698 0.000000 10 H 3.432453 3.913315 3.416088 2.166591 0.000000 11 H 2.158443 1.088192 2.166591 3.416088 5.001470 12 H 3.394037 2.158832 1.089501 2.156469 4.313278 13 H 3.880203 3.417019 2.156469 1.089501 2.486886 14 C 2.448641 3.746246 4.273609 3.818017 2.825974 15 H 3.054247 4.338667 4.871075 4.382757 3.232958 16 H 3.339662 4.523965 4.825631 4.121901 2.662888 17 C 1.493825 2.562597 3.818012 4.273602 4.605000 18 H 2.173422 2.776987 4.121882 4.825588 5.447062 19 H 2.171204 3.109724 4.382758 4.871113 5.163096 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.313278 2.483223 0.000000 14 C 4.605005 5.361329 4.709581 0.000000 15 H 5.163025 5.950653 5.231125 1.106791 0.000000 16 H 5.447112 5.892310 4.848534 1.106121 1.746959 17 C 2.825975 4.709577 5.361320 2.643205 3.128776 18 H 2.662923 4.848522 5.892258 3.627192 4.204723 19 H 3.232896 5.231112 5.950700 3.128794 3.240123 16 17 18 19 16 H 0.000000 17 C 3.627199 0.000000 18 H 4.514610 1.106122 0.000000 19 H 4.204738 1.106791 1.746959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809412 0.7111416 0.6342628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9638362359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.948109943090E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 16 -0.000947573 0.000000080 0.000211017 2 8 0.000794721 0.000001200 -0.002223235 3 8 -0.003083697 0.000001163 0.000096951 4 6 0.000404763 0.000038979 -0.000145599 5 6 0.000190018 0.000001030 0.000938488 6 6 0.000189909 -0.000002663 0.000938706 7 6 0.000404405 -0.000038929 -0.000144343 8 6 0.000663184 0.000012772 -0.001387389 9 6 0.000663461 -0.000010880 -0.001388286 10 1 0.000033503 0.000003302 -0.000013580 11 1 0.000033450 -0.000003296 -0.000013386 12 1 0.000061749 -0.000004023 -0.000204341 13 1 0.000061774 0.000004329 -0.000204488 14 6 0.000203393 -0.000137964 0.001432521 15 1 0.000035284 -0.000092271 0.000152686 16 1 0.000026495 0.000041319 0.000184821 17 6 0.000203377 0.000135478 0.001432079 18 1 0.000026455 -0.000041574 0.000184650 19 1 0.000035330 0.000091946 0.000152726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083697 RMS 0.000693713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004917223 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.47579 # 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 16 0 -1.696441 0.000066 0.141727 2 8 0 -2.967731 0.000746 -0.543752 3 8 0 -1.681568 -0.001075 1.586813 4 6 0 1.884775 -1.412535 -0.122047 5 6 0 0.704276 -0.711800 -0.341297 6 6 0 0.704429 0.712179 -0.340226 7 6 0 1.885087 1.412330 -0.119973 8 6 0 3.067596 0.696944 0.127468 9 6 0 3.067439 -0.697774 0.126458 10 1 0 1.891396 -2.500711 -0.118898 11 1 0 1.891949 2.500499 -0.115227 12 1 0 3.989458 1.240985 0.330438 13 1 0 3.989175 -1.242317 0.328652 14 6 0 -0.654346 -1.322156 -0.454229 15 1 0 -0.893157 -1.627286 -1.491117 16 1 0 -0.750588 -2.254621 0.133172 17 6 0 -0.654067 1.322996 -0.452172 18 1 0 -0.750095 2.254558 0.136696 19 1 0 -0.892840 1.629807 -1.488573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444320 0.000000 3 O 1.445163 2.488680 0.000000 4 C 3.858773 5.071687 4.198955 0.000000 5 C 2.550198 3.745977 3.148808 1.390208 0.000000 6 C 2.550208 3.745973 3.148839 2.440333 1.423979 7 C 3.858798 5.071687 4.199031 2.824866 2.440334 8 C 4.814758 6.112316 5.017119 2.431301 2.790982 9 C 4.814745 6.112315 5.017080 1.404041 2.409052 10 H 4.381140 5.481688 4.682276 1.088201 2.158453 11 H 4.381180 5.481687 4.682397 3.913047 3.432279 12 H 5.822795 7.120736 5.939842 3.416958 3.880337 13 H 5.822774 7.120733 5.939779 2.158843 3.394237 14 C 1.785889 2.666428 2.639374 2.562352 1.493701 15 H 2.441254 2.802114 3.569287 3.104412 2.170713 16 H 2.445062 3.234290 2.838709 2.778378 2.173027 17 C 1.785890 2.666416 2.639391 3.746710 2.449037 18 H 2.445062 3.234283 2.838725 4.522948 3.338106 19 H 2.441251 2.802089 3.569295 4.340321 3.057800 6 7 8 9 10 6 C 0.000000 7 C 1.390208 0.000000 8 C 2.409052 1.404041 0.000000 9 C 2.790982 2.431301 1.394719 0.000000 10 H 3.432279 3.913047 3.416013 2.166531 0.000000 11 H 2.158453 1.088201 2.166531 3.416013 5.001212 12 H 3.394237 2.158843 1.089498 2.156505 4.313242 13 H 3.880336 3.416958 2.156505 1.089498 2.486872 14 C 2.449037 3.746714 4.274107 3.818210 2.825286 15 H 3.057765 4.340270 4.869233 4.377998 3.224840 16 H 3.338125 4.522986 4.826002 4.123245 2.665367 17 C 1.493700 2.562351 3.818207 4.274100 4.605561 18 H 2.173023 2.778383 4.123228 4.825965 5.445676 19 H 2.170716 3.104390 4.377999 4.869268 5.166155 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.313242 2.483303 0.000000 14 C 4.605566 5.361931 4.709731 0.000000 15 H 5.166092 5.948527 5.224646 1.106920 0.000000 16 H 5.445721 5.892895 4.850601 1.106252 1.747052 17 C 2.825287 4.709727 5.361923 2.645153 3.136995 18 H 2.665399 4.850590 5.892848 3.626464 4.211764 19 H 3.224784 5.224635 5.948569 3.137010 3.257094 16 17 18 19 16 H 0.000000 17 C 3.626471 0.000000 18 H 4.509181 1.106252 0.000000 19 H 4.211778 1.106920 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834525 0.7095148 0.6326792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8728394324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.951618870055E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 16 -0.000897428 0.000000061 0.000207369 2 8 0.000807972 0.000001170 -0.002141873 3 8 -0.002981855 0.000001076 0.000067681 4 6 0.000384235 0.000038161 -0.000144887 5 6 0.000184137 0.000000662 0.000902960 6 6 0.000184040 -0.000002220 0.000903159 7 6 0.000383929 -0.000038096 -0.000143765 8 6 0.000622574 0.000012737 -0.001340904 9 6 0.000622813 -0.000010896 -0.001341706 10 1 0.000031768 0.000003237 -0.000013525 11 1 0.000031723 -0.000003229 -0.000013354 12 1 0.000057078 -0.000003984 -0.000197116 13 1 0.000057099 0.000004280 -0.000197247 14 6 0.000196320 -0.000133706 0.001396356 15 1 0.000033685 -0.000089897 0.000150459 16 1 0.000025955 0.000041840 0.000180035 17 6 0.000196309 0.000131307 0.001395977 18 1 0.000025917 -0.000042089 0.000179875 19 1 0.000033728 0.000089586 0.000150505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981855 RMS 0.000670533 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005125421 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.72006 # 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 16 0 -1.698882 0.000066 0.142275 2 8 0 -2.963264 0.000753 -0.556134 3 8 0 -1.698619 -0.001069 1.587429 4 6 0 1.887631 -1.412397 -0.123181 5 6 0 0.705535 -0.711718 -0.334446 6 6 0 0.705687 0.712086 -0.333373 7 6 0 1.887941 1.412193 -0.121099 8 6 0 3.072359 0.696962 0.117262 9 6 0 3.072204 -0.697779 0.116247 10 1 0 1.894235 -2.500583 -0.120149 11 1 0 1.894784 2.500372 -0.116463 12 1 0 3.995795 1.241037 0.312839 13 1 0 3.995516 -1.242344 0.311041 14 6 0 -0.652787 -1.323138 -0.443532 15 1 0 -0.890342 -1.635874 -1.478577 16 1 0 -0.748263 -2.251813 0.150210 17 6 0 -0.652508 1.323960 -0.441478 18 1 0 -0.747772 2.251724 0.153721 19 1 0 -0.890021 1.638368 -1.476026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444451 0.000000 3 O 1.445155 2.488814 0.000000 4 C 3.863754 5.071057 4.216542 0.000000 5 C 2.552474 3.743908 3.158890 1.390300 0.000000 6 C 2.552482 3.743905 3.158918 2.440204 1.423804 7 C 3.863776 5.071056 4.216609 2.824591 2.440205 8 C 4.821933 6.112849 5.040920 2.431212 2.791107 9 C 4.821921 6.112849 5.040886 1.404001 2.409240 10 H 4.385499 5.481064 4.698084 1.088210 2.158464 11 H 4.385534 5.481062 4.698191 3.912781 3.432106 12 H 5.830819 7.121933 5.966051 3.416896 3.880469 13 H 5.830800 7.121931 5.965996 2.158853 3.394435 14 C 1.785597 2.665272 2.639401 2.562091 1.493577 15 H 2.440738 2.797580 3.567393 3.099060 2.170236 16 H 2.444320 3.237160 2.834541 2.779801 2.172628 17 C 1.785599 2.665262 2.639416 3.747168 2.449433 18 H 2.444321 3.237155 2.834556 4.521925 3.336525 19 H 2.440736 2.797557 3.567401 4.341970 3.061358 6 7 8 9 10 6 C 0.000000 7 C 1.390300 0.000000 8 C 2.409240 1.404001 0.000000 9 C 2.791107 2.431212 1.394741 0.000000 10 H 3.432106 3.912781 3.415939 2.166471 0.000000 11 H 2.158464 1.088210 2.166471 3.415939 5.000956 12 H 3.394435 2.158853 1.089495 2.156542 4.313206 13 H 3.880468 3.416896 2.156542 1.089495 2.486860 14 C 2.449433 3.747172 4.274577 3.818374 2.824583 15 H 3.061326 4.341925 4.867426 4.373243 3.216663 16 H 3.336543 4.521959 4.826335 4.124577 2.667915 17 C 1.493577 2.562090 3.818370 4.274572 4.606114 18 H 2.172623 2.779806 4.124563 4.826302 5.444229 19 H 2.170239 3.099041 4.373245 4.867457 5.169275 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.313206 2.483381 0.000000 14 C 4.606117 5.362499 4.709843 0.000000 15 H 5.169218 5.946438 5.218161 1.107048 0.000000 16 H 5.444269 5.893431 4.852662 1.106382 1.747145 17 C 2.824584 4.709840 5.362492 2.647099 3.145276 18 H 2.667944 4.852653 5.893389 3.625655 4.218785 19 H 3.216613 5.218151 5.946476 3.145290 3.274243 16 17 18 19 16 H 0.000000 17 C 3.625661 0.000000 18 H 4.503539 1.106383 0.000000 19 H 4.218798 1.107048 1.747145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858720 0.7079281 0.6311355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7839119212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.955012029040E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 16 -0.000849206 0.000000044 0.000203284 2 8 0.000818984 0.000001142 -0.002061677 3 8 -0.002880986 0.000000996 0.000039625 4 6 0.000364350 0.000037348 -0.000143749 5 6 0.000178178 0.000000344 0.000868414 6 6 0.000178093 -0.000001832 0.000868597 7 6 0.000364088 -0.000037274 -0.000142759 8 6 0.000583603 0.000012755 -0.001295281 9 6 0.000583809 -0.000010963 -0.001295993 10 1 0.000030081 0.000003172 -0.000013421 11 1 0.000030043 -0.000003162 -0.000013269 12 1 0.000052618 -0.000003948 -0.000190058 13 1 0.000052636 0.000004234 -0.000190174 14 6 0.000189305 -0.000129409 0.001360079 15 1 0.000032158 -0.000087463 0.000148177 16 1 0.000025393 0.000042326 0.000175185 17 6 0.000189297 0.000127096 0.001359757 18 1 0.000025358 -0.000042569 0.000175035 19 1 0.000032198 0.000087164 0.000148227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880986 RMS 0.000647756 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005347280 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.96434 # 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 16 0 -1.701264 0.000067 0.142830 2 8 0 -2.958585 0.000760 -0.568471 3 8 0 -1.715662 -0.001063 1.587907 4 6 0 1.890428 -1.412260 -0.124343 5 6 0 0.706792 -0.711637 -0.327629 6 6 0 0.706943 0.711993 -0.326555 7 6 0 1.890736 1.412057 -0.122253 8 6 0 3.076982 0.696982 0.107065 9 6 0 3.076828 -0.697784 0.106044 10 1 0 1.897013 -2.500456 -0.121431 11 1 0 1.897559 2.500245 -0.117731 12 1 0 4.001924 1.241087 0.295282 13 1 0 4.001648 -1.242369 0.293473 14 6 0 -0.651229 -1.324119 -0.432755 15 1 0 -0.887579 -1.644547 -1.465858 16 1 0 -0.745914 -2.248896 0.167404 17 6 0 -0.650950 1.324923 -0.430703 18 1 0 -0.745426 2.248782 0.170901 19 1 0 -0.887253 1.647015 -1.463299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444579 0.000000 3 O 1.445149 2.488941 0.000000 4 C 3.868630 5.070189 4.234048 0.000000 5 C 2.554718 3.741725 3.168986 1.390394 0.000000 6 C 2.554725 3.741721 3.169011 2.440077 1.423630 7 C 3.868650 5.070187 4.234107 2.824318 2.440078 8 C 4.828934 6.113031 5.064543 2.431123 2.791230 9 C 4.828924 6.113031 5.064514 1.403958 2.409427 10 H 4.389766 5.480216 4.713833 1.088219 2.158476 11 H 4.389796 5.480212 4.713927 3.912518 3.431934 12 H 5.838641 7.122723 5.992046 3.416834 3.880599 13 H 5.838625 7.122722 5.991997 2.158861 3.394631 14 C 1.785312 2.664135 2.639426 2.561817 1.493454 15 H 2.440228 2.793100 3.565423 3.093694 2.169770 16 H 2.443590 3.240120 2.830370 2.781255 2.172229 17 C 1.785313 2.664126 2.639439 3.747617 2.449829 18 H 2.443591 3.240116 2.830383 4.520855 3.334898 19 H 2.440226 2.793079 3.565429 4.343672 3.064957 6 7 8 9 10 6 C 0.000000 7 C 1.390394 0.000000 8 C 2.409427 1.403958 0.000000 9 C 2.791230 2.431124 1.394766 0.000000 10 H 3.431933 3.912518 3.415866 2.166410 0.000000 11 H 2.158476 1.088219 2.166410 3.415866 5.000702 12 H 3.394631 2.158861 1.089493 2.156580 4.313171 13 H 3.880598 3.416834 2.156580 1.089493 2.486848 14 C 2.449829 3.747620 4.275022 3.818508 2.823868 15 H 3.064929 4.343631 4.865653 4.368496 3.208429 16 H 3.334914 4.520886 4.826632 4.125902 2.670538 17 C 1.493454 2.561817 3.818506 4.275017 4.606657 18 H 2.172225 2.781259 4.125890 4.826602 5.442720 19 H 2.169773 3.093677 4.368497 4.865682 5.172452 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.313171 2.483457 0.000000 14 C 4.606660 5.363036 4.709920 0.000000 15 H 5.172401 5.944387 5.211672 1.107175 0.000000 16 H 5.442756 5.893921 4.854723 1.106512 1.747241 17 C 2.823868 4.709918 5.363030 2.649043 3.153615 18 H 2.670564 4.854715 5.893884 3.624761 4.225778 19 H 3.208384 5.211664 5.944421 3.153628 3.291563 16 17 18 19 16 H 0.000000 17 C 3.624767 0.000000 18 H 4.497680 1.106512 0.000000 19 H 4.225789 1.107175 1.747241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882020 0.7063812 0.6296314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6970608574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.958291364734E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 16 -0.000802847 0.000000024 0.000198849 2 8 0.000827866 0.000001114 -0.001982694 3 8 -0.002781213 0.000000924 0.000012815 4 6 0.000344925 0.000036546 -0.000142298 5 6 0.000172255 -0.000000095 0.000834816 6 6 0.000172183 -0.000001326 0.000834974 7 6 0.000344702 -0.000036457 -0.000141422 8 6 0.000546318 0.000012654 -0.001250464 9 6 0.000546495 -0.000010915 -0.001251097 10 1 0.000028444 0.000003107 -0.000013277 11 1 0.000028411 -0.000003097 -0.000013142 12 1 0.000048363 -0.000003914 -0.000183158 13 1 0.000048377 0.000004191 -0.000183260 14 6 0.000182350 -0.000125060 0.001323736 15 1 0.000030698 -0.000084977 0.000145845 16 1 0.000024814 0.000042776 0.000170276 17 6 0.000182345 0.000122828 0.001323466 18 1 0.000024781 -0.000043013 0.000170136 19 1 0.000030734 0.000084691 0.000145899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781213 RMS 0.000625382 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005584319 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.20861 # 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 16 0 -1.703586 0.000067 0.143390 2 8 0 -2.953695 0.000767 -0.580761 3 8 0 -1.732691 -0.001058 1.588244 4 6 0 1.893168 -1.412125 -0.125532 5 6 0 0.708045 -0.711555 -0.320845 6 6 0 0.708196 0.711900 -0.319771 7 6 0 1.893474 1.411922 -0.123435 8 6 0 3.081466 0.697002 0.096875 9 6 0 3.081313 -0.697790 0.095850 10 1 0 1.899731 -2.500330 -0.122742 11 1 0 1.900273 2.500120 -0.119030 12 1 0 4.007848 1.241137 0.277766 13 1 0 4.007574 -1.242394 0.275948 14 6 0 -0.649673 -1.325097 -0.421899 15 1 0 -0.884865 -1.653302 -1.452958 16 1 0 -0.743543 -2.245869 0.184748 17 6 0 -0.649394 1.325883 -0.419850 18 1 0 -0.743058 2.245729 0.188233 19 1 0 -0.884535 1.655744 -1.450391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444703 0.000000 3 O 1.445147 2.489064 0.000000 4 C 3.873402 5.069080 4.251469 0.000000 5 C 2.556929 3.739425 3.179092 1.390490 0.000000 6 C 2.556935 3.739421 3.179113 2.439953 1.423456 7 C 3.873419 5.069078 4.251521 2.824048 2.439953 8 C 4.835763 6.112863 5.087984 2.431035 2.791353 9 C 4.835754 6.112864 5.087958 1.403914 2.409611 10 H 4.393939 5.479143 4.729516 1.088228 2.158489 11 H 4.393965 5.479139 4.729599 3.912257 3.431763 12 H 5.846263 7.123108 6.017823 3.416771 3.880727 13 H 5.846249 7.123108 6.017780 2.158868 3.394826 14 C 1.785033 2.663019 2.639448 2.561532 1.493333 15 H 2.439725 2.788678 3.563373 3.088315 2.169315 16 H 2.442871 3.243170 2.826197 2.782741 2.171831 17 C 1.785034 2.663011 2.639460 3.748057 2.450224 18 H 2.442872 3.243166 2.826209 4.519738 3.333225 19 H 2.439723 2.788660 3.563378 4.345424 3.068597 6 7 8 9 10 6 C 0.000000 7 C 1.390490 0.000000 8 C 2.409611 1.403914 0.000000 9 C 2.791352 2.431036 1.394792 0.000000 10 H 3.431763 3.912257 3.415795 2.166349 0.000000 11 H 2.158489 1.088228 2.166349 3.415795 5.000451 12 H 3.394826 2.158868 1.089490 2.156617 4.313135 13 H 3.880726 3.416771 2.156617 1.089490 2.486837 14 C 2.450223 3.748059 4.275442 3.818616 2.823141 15 H 3.068572 4.345388 4.863917 4.363757 3.200141 16 H 3.333239 4.519765 4.826894 4.127223 2.673237 17 C 1.493333 2.561531 3.818614 4.275438 4.607191 18 H 2.171828 2.782745 4.127212 4.826867 5.441150 19 H 2.169317 3.088300 4.363758 4.863942 5.175687 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.313135 2.483531 0.000000 14 C 4.607194 5.363542 4.709966 0.000000 15 H 5.175642 5.942375 5.205182 1.107301 0.000000 16 H 5.441182 5.894368 4.856788 1.106641 1.747338 17 C 2.823142 4.709963 5.363537 2.650980 3.162008 18 H 2.673260 4.856781 5.894336 3.623779 4.232736 19 H 3.200102 5.205175 5.942405 3.162019 3.309046 16 17 18 19 16 H 0.000000 17 C 3.623784 0.000000 18 H 4.491599 1.106642 0.000000 19 H 4.232747 1.107301 1.747338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904445 0.7048741 0.6281667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6122925887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.961458823732E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 16 -0.000758298 0.000000012 0.000194140 2 8 0.000834696 0.000001084 -0.001904988 3 8 -0.002682632 0.000000856 -0.000012705 4 6 0.000326130 0.000035749 -0.000140542 5 6 0.000166307 -0.000000505 0.000802095 6 6 0.000166243 -0.000000851 0.000802242 7 6 0.000325941 -0.000035652 -0.000139777 8 6 0.000510588 0.000012584 -0.001206459 9 6 0.000510739 -0.000010896 -0.001207023 10 1 0.000026857 0.000003044 -0.000013099 11 1 0.000026830 -0.000003033 -0.000012980 12 1 0.000044305 -0.000003882 -0.000176406 13 1 0.000044316 0.000004148 -0.000176496 14 6 0.000175468 -0.000120679 0.001287367 15 1 0.000029301 -0.000082443 0.000143464 16 1 0.000024220 0.000043188 0.000165317 17 6 0.000175467 0.000118528 0.001287142 18 1 0.000024190 -0.000043419 0.000165186 19 1 0.000029334 0.000082167 0.000143523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682632 RMS 0.000603416 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005837268 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.45288 # 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 16 0 -1.705850 0.000067 0.143955 2 8 0 -2.948593 0.000774 -0.593002 3 8 0 -1.749704 -0.001053 1.588438 4 6 0 1.895847 -1.411991 -0.126747 5 6 0 0.709294 -0.711474 -0.314095 6 6 0 0.709445 0.711808 -0.313019 7 6 0 1.896151 1.411789 -0.124644 8 6 0 3.085810 0.697023 0.086694 9 6 0 3.085658 -0.697796 0.085664 10 1 0 1.902386 -2.500205 -0.124081 11 1 0 1.902925 2.499997 -0.120358 12 1 0 4.013567 1.241186 0.260293 13 1 0 4.013295 -1.242418 0.258465 14 6 0 -0.648119 -1.326071 -0.410967 15 1 0 -0.882201 -1.662135 -1.439878 16 1 0 -0.741151 -2.242729 0.202240 17 6 0 -0.647841 1.326839 -0.408920 18 1 0 -0.740668 2.242562 0.205713 19 1 0 -0.881867 1.664551 -1.437303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444825 0.000000 3 O 1.445149 2.489181 0.000000 4 C 3.878067 5.067731 4.268800 0.000000 5 C 2.559105 3.737008 3.189201 1.390587 0.000000 6 C 2.559111 3.737005 3.189220 2.439830 1.423282 7 C 3.878082 5.067729 4.268845 2.823782 2.439830 8 C 4.842420 6.112346 5.111237 2.430948 2.791473 9 C 4.842412 6.112346 5.111214 1.403867 2.409793 10 H 4.398019 5.477845 4.745129 1.088237 2.158502 11 H 4.398041 5.477841 4.745201 3.912000 3.431593 12 H 5.853686 7.123090 6.043379 3.416707 3.880853 13 H 5.853674 7.123090 6.043342 2.158873 3.395018 14 C 1.784761 2.661923 2.639467 2.561236 1.493213 15 H 2.439229 2.784321 3.561243 3.082926 2.168870 16 H 2.442165 3.246308 2.822027 2.784262 2.171436 17 C 1.784762 2.661916 2.639477 3.748487 2.450617 18 H 2.442166 3.246304 2.822037 4.518573 3.331504 19 H 2.439228 2.784305 3.561248 4.347225 3.072277 6 7 8 9 10 6 C 0.000000 7 C 1.390587 0.000000 8 C 2.409793 1.403867 0.000000 9 C 2.791473 2.430948 1.394819 0.000000 10 H 3.431593 3.912000 3.415726 2.166288 0.000000 11 H 2.158503 1.088237 2.166288 3.415726 5.000203 12 H 3.395018 2.158873 1.089488 2.156655 4.313100 13 H 3.880853 3.416707 2.156655 1.089488 2.486827 14 C 2.450617 3.748489 4.275839 3.818699 2.822406 15 H 3.072255 4.347193 4.862217 4.359028 3.191803 16 H 3.331517 4.518597 4.827123 4.128544 2.676017 17 C 1.493213 2.561235 3.818697 4.275836 4.607717 18 H 2.171433 2.784266 4.128534 4.827100 5.439517 19 H 2.168873 3.082913 4.359030 4.862239 5.178978 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.313100 2.483604 0.000000 14 C 4.607719 5.364020 4.709981 0.000000 15 H 5.178938 5.940403 5.198693 1.107425 0.000000 16 H 5.439545 5.894775 4.858862 1.106770 1.747436 17 C 2.822406 4.709979 5.364016 2.652910 3.170451 18 H 2.676038 4.858857 5.894746 3.622706 4.239653 19 H 3.191768 5.198687 5.940430 3.170461 3.326686 16 17 18 19 16 H 0.000000 17 C 3.622711 0.000000 18 H 4.485292 1.106770 0.000000 19 H 4.239662 1.107425 1.747436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926015 0.7034065 0.6267411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5296123383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.964516353691E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 16 -0.000715512 -0.000000001 0.000189214 2 8 0.000839556 0.000001055 -0.001828604 3 8 -0.002585326 0.000000795 -0.000036912 4 6 0.000307920 0.000034962 -0.000138539 5 6 0.000160370 -0.000000927 0.000770231 6 6 0.000160317 -0.000000367 0.000770359 7 6 0.000307761 -0.000034856 -0.000137872 8 6 0.000476393 0.000012501 -0.001163247 9 6 0.000476523 -0.000010865 -0.001163746 10 1 0.000025321 0.000002981 -0.000012893 11 1 0.000025298 -0.000002970 -0.000012789 12 1 0.000040438 -0.000003851 -0.000169800 13 1 0.000040446 0.000004108 -0.000169877 14 6 0.000168666 -0.000116275 0.001251006 15 1 0.000027963 -0.000079865 0.000141041 16 1 0.000023615 0.000043562 0.000160314 17 6 0.000168667 0.000114202 0.001250824 18 1 0.000023587 -0.000043787 0.000160191 19 1 0.000027994 0.000079600 0.000141101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585326 RMS 0.000581857 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006107325 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.69716 # 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 16 0 -1.708054 0.000067 0.144525 2 8 0 -2.943282 0.000781 -0.605190 3 8 0 -1.766697 -0.001048 1.588488 4 6 0 1.898466 -1.411859 -0.127987 5 6 0 0.710538 -0.711393 -0.307376 6 6 0 0.710688 0.711716 -0.306300 7 6 0 1.898768 1.411658 -0.125877 8 6 0 3.090015 0.697044 0.076522 9 6 0 3.089865 -0.697804 0.075487 10 1 0 1.904979 -2.500082 -0.125446 11 1 0 1.905515 2.499875 -0.121712 12 1 0 4.019083 1.241234 0.242860 13 1 0 4.018813 -1.242440 0.241024 14 6 0 -0.646569 -1.327040 -0.399959 15 1 0 -0.879585 -1.671042 -1.426617 16 1 0 -0.738739 -2.239473 0.219874 17 6 0 -0.646290 1.327790 -0.397913 18 1 0 -0.738259 2.239280 0.223335 19 1 0 -0.879248 1.673433 -1.424033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444943 0.000000 3 O 1.445154 2.489293 0.000000 4 C 3.882625 5.066142 4.286034 0.000000 5 C 2.561245 3.734472 3.199310 1.390685 0.000000 6 C 2.561250 3.734469 3.199327 2.439709 1.423110 7 C 3.882638 5.066139 4.286073 2.823518 2.439709 8 C 4.848904 6.111480 5.134299 2.430861 2.791592 9 C 4.848898 6.111481 5.134280 1.403819 2.409972 10 H 4.402003 5.476321 4.760666 1.088245 2.158517 11 H 4.402022 5.476317 4.760729 3.911745 3.431426 12 H 5.860910 7.122670 6.068709 3.416643 3.880977 13 H 5.860900 7.122671 6.068677 2.158876 3.395209 14 C 1.784496 2.660849 2.639482 2.560930 1.493094 15 H 2.438740 2.780032 3.559032 3.077529 2.168437 16 H 2.441472 3.249535 2.817862 2.785821 2.171042 17 C 1.784497 2.660843 2.639491 3.748909 2.451009 18 H 2.441473 3.249532 2.817871 4.517362 3.329735 19 H 2.438739 2.780018 3.559036 4.349075 3.075994 6 7 8 9 10 6 C 0.000000 7 C 1.390685 0.000000 8 C 2.409972 1.403819 0.000000 9 C 2.791592 2.430861 1.394848 0.000000 10 H 3.431426 3.911745 3.415658 2.166226 0.000000 11 H 2.158517 1.088245 2.166226 3.415658 4.999958 12 H 3.395209 2.158876 1.089485 2.156694 4.313065 13 H 3.880977 3.416643 2.156694 1.089485 2.486817 14 C 2.451009 3.748910 4.276215 3.818759 2.821662 15 H 3.075974 4.349047 4.860554 4.354313 3.183417 16 H 3.329747 4.517383 4.827322 4.129866 2.678881 17 C 1.493094 2.560929 3.818757 4.276212 4.608233 18 H 2.171039 2.785824 4.129858 4.827302 5.437821 19 H 2.168439 3.077517 4.354314 4.860574 5.182323 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 4.313065 2.483675 0.000000 14 C 4.608235 5.364471 4.709969 0.000000 15 H 5.182288 5.938473 5.192209 1.107547 0.000000 16 H 5.437846 5.895144 4.860949 1.106897 1.747536 17 C 2.821662 4.709967 5.364468 2.654831 3.178939 18 H 2.678900 4.860944 5.895119 3.621538 4.246520 19 H 3.183387 5.192204 5.938497 3.178947 3.344476 16 17 18 19 16 H 0.000000 17 C 3.621542 0.000000 18 H 4.478754 1.106897 0.000000 19 H 4.246528 1.107547 1.747536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946750 0.7019784 0.6253544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4490245933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.967465900806E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 16 -0.000674447 -0.000000011 0.000184116 2 8 0.000842521 0.000001025 -0.001753582 3 8 -0.002489362 0.000000739 -0.000059793 4 6 0.000290300 0.000034185 -0.000136321 5 6 0.000154460 -0.000001358 0.000739191 6 6 0.000154414 0.000000123 0.000739302 7 6 0.000290168 -0.000034072 -0.000135738 8 6 0.000443694 0.000012409 -0.001120819 9 6 0.000443801 -0.000010824 -0.001121257 10 1 0.000023836 0.000002918 -0.000012663 11 1 0.000023817 -0.000002907 -0.000012573 12 1 0.000036757 -0.000003820 -0.000163335 13 1 0.000036763 0.000004068 -0.000163402 14 6 0.000161953 -0.000111861 0.001214689 15 1 0.000026683 -0.000077247 0.000138574 16 1 0.000023001 0.000043896 0.000155274 17 6 0.000161956 0.000109860 0.001214542 18 1 0.000022974 -0.000044115 0.000155158 19 1 0.000026711 0.000076993 0.000138638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489362 RMS 0.000560705 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006395657 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.94143 # 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 16 0 -1.710199 0.000067 0.145099 2 8 0 -2.937760 0.000788 -0.617323 3 8 0 -1.783666 -0.001043 1.588391 4 6 0 1.901022 -1.411728 -0.129250 5 6 0 0.711776 -0.711313 -0.300690 6 6 0 0.711926 0.711625 -0.299612 7 6 0 1.901324 1.411529 -0.127136 8 6 0 3.094083 0.697066 0.066358 9 6 0 3.093932 -0.697812 0.065320 10 1 0 1.907507 -2.499960 -0.126836 11 1 0 1.908041 2.499754 -0.123092 12 1 0 4.024398 1.241281 0.225468 13 1 0 4.024130 -1.242462 0.223625 14 6 0 -0.645021 -1.328003 -0.388876 15 1 0 -0.877017 -1.680021 -1.413176 16 1 0 -0.736308 -2.236099 0.237647 17 6 0 -0.644743 1.328735 -0.386831 18 1 0 -0.735830 2.235879 0.241097 19 1 0 -0.876677 1.682386 -1.410582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445058 0.000000 3 O 1.445161 2.489400 0.000000 4 C 3.887076 5.064310 4.303168 0.000000 5 C 2.563348 3.731817 3.209414 1.390784 0.000000 6 C 2.563352 3.731814 3.209429 2.439591 1.422938 7 C 3.887086 5.064307 4.303202 2.823258 2.439591 8 C 4.855217 6.110266 5.157167 2.430776 2.791710 9 C 4.855212 6.110267 5.157150 1.403770 2.410149 10 H 4.405892 5.474572 4.776123 1.088254 2.158531 11 H 4.405908 5.474567 4.776177 3.911494 3.431260 12 H 5.867937 7.121851 6.093811 3.416578 3.881099 13 H 5.867928 7.121852 6.093784 2.158879 3.395396 14 C 1.784238 2.659798 2.639492 2.560616 1.492977 15 H 2.438259 2.775817 3.556737 3.072125 2.168014 16 H 2.440792 3.252849 2.813706 2.787420 2.170651 17 C 1.784238 2.659793 2.639500 3.749321 2.451399 18 H 2.440793 3.252847 2.813714 4.516103 3.327918 19 H 2.438258 2.775805 3.556741 4.350974 3.079747 6 7 8 9 10 6 C 0.000000 7 C 1.390784 0.000000 8 C 2.410149 1.403770 0.000000 9 C 2.791709 2.430776 1.394878 0.000000 10 H 3.431260 3.911494 3.415592 2.166165 0.000000 11 H 2.158531 1.088254 2.166165 3.415592 4.999716 12 H 3.395396 2.158879 1.089483 2.156732 4.313031 13 H 3.881099 3.416578 2.156732 1.089483 2.486809 14 C 2.451399 3.749322 4.276569 3.818797 2.820913 15 H 3.079730 4.350949 4.858930 4.349613 3.174988 16 H 3.327928 4.516122 4.827493 4.131194 2.681833 17 C 1.492977 2.560615 3.818795 4.276567 4.608740 18 H 2.170649 2.787423 4.131187 4.827475 5.436063 19 H 2.168016 3.072115 4.349614 4.858947 5.185722 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.313031 2.483744 0.000000 14 C 4.608741 5.364897 4.709931 0.000000 15 H 5.185691 5.936584 5.185732 1.107668 0.000000 16 H 5.436085 5.895476 4.863052 1.107024 1.747638 17 C 2.820913 4.709929 5.364894 2.656739 3.187467 18 H 2.681849 4.863048 5.895455 3.620272 4.253331 19 H 3.174961 5.185728 5.936605 3.187475 3.362408 16 17 18 19 16 H 0.000000 17 C 3.620276 0.000000 18 H 4.471980 1.107024 0.000000 19 H 4.253338 1.107668 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966668 0.7005897 0.6240063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3705331834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.970309408562E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 16 -0.000635065 -0.000000022 0.000178884 2 8 0.000843661 0.000000994 -0.001679956 3 8 -0.002394799 0.000000690 -0.000081340 4 6 0.000273268 0.000033417 -0.000133906 5 6 0.000148589 -0.000001795 0.000708951 6 6 0.000148547 0.000000617 0.000709052 7 6 0.000273158 -0.000033300 -0.000133406 8 6 0.000412448 0.000012307 -0.001079170 9 6 0.000412539 -0.000010774 -0.001079552 10 1 0.000022404 0.000002857 -0.000012415 11 1 0.000022388 -0.000002845 -0.000012336 12 1 0.000033255 -0.000003791 -0.000157008 13 1 0.000033260 0.000004030 -0.000157066 14 6 0.000155336 -0.000107441 0.001178441 15 1 0.000025457 -0.000074595 0.000136069 16 1 0.000022378 0.000044189 0.000150203 17 6 0.000155341 0.000105515 0.001178328 18 1 0.000022354 -0.000044402 0.000150093 19 1 0.000025484 0.000074350 0.000136134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394799 RMS 0.000539961 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006703465 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.18571 # 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 16 0 -1.712286 0.000067 0.145675 2 8 0 -2.932029 0.000796 -0.629398 3 8 0 -1.800608 -0.001039 1.588146 4 6 0 1.903517 -1.411600 -0.130537 5 6 0 0.713006 -0.711233 -0.294035 6 6 0 0.713156 0.711534 -0.292956 7 6 0 1.903817 1.411401 -0.128418 8 6 0 3.098011 0.697089 0.056204 9 6 0 3.097862 -0.697820 0.055162 10 1 0 1.909971 -2.499841 -0.128249 11 1 0 1.910502 2.499636 -0.124496 12 1 0 4.029513 1.241327 0.208117 13 1 0 4.029246 -1.242484 0.206268 14 6 0 -0.643477 -1.328960 -0.377720 15 1 0 -0.874497 -1.689067 -1.399554 16 1 0 -0.733859 -2.232605 0.255554 17 6 0 -0.643199 1.329673 -0.375677 18 1 0 -0.733383 2.232358 0.258993 19 1 0 -0.874153 1.691407 -1.396951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445169 0.000000 3 O 1.445172 2.489502 0.000000 4 C 3.891417 5.062235 4.320196 0.000000 5 C 2.565411 3.729040 3.219509 1.390884 0.000000 6 C 2.565415 3.729037 3.219521 2.439474 1.422768 7 C 3.891426 5.062233 4.320225 2.823002 2.439474 8 C 4.861358 6.108704 5.179836 2.430691 2.791825 9 C 4.861354 6.108705 5.179822 1.403719 2.410323 10 H 4.409684 5.472595 4.791494 1.088262 2.158547 11 H 4.409698 5.472590 4.791540 3.911246 3.431096 12 H 5.874766 7.120633 6.118681 3.416514 3.881219 13 H 5.874759 7.120634 6.118658 2.158880 3.395581 14 C 1.783986 2.658771 2.639499 2.560294 1.492862 15 H 2.437785 2.771681 3.554360 3.066717 2.167602 16 H 2.440126 3.256251 2.809563 2.789062 2.170262 17 C 1.783987 2.658766 2.639506 3.749724 2.451786 18 H 2.440127 3.256249 2.809569 4.514798 3.326051 19 H 2.437784 2.771670 3.554363 4.352919 3.083534 6 7 8 9 10 6 C 0.000000 7 C 1.390884 0.000000 8 C 2.410323 1.403719 0.000000 9 C 2.791825 2.430691 1.394909 0.000000 10 H 3.431096 3.911247 3.415527 2.166104 0.000000 11 H 2.158547 1.088262 2.166104 3.415527 4.999478 12 H 3.395582 2.158880 1.089480 2.156770 4.312996 13 H 3.881219 3.416514 2.156770 1.089480 2.486800 14 C 2.451786 3.749725 4.276903 3.818815 2.820159 15 H 3.083519 4.352898 4.857344 4.344929 3.166517 16 H 3.326060 4.514815 4.827637 4.132531 2.684875 17 C 1.492862 2.560294 3.818813 4.276901 4.609237 18 H 2.170260 2.789065 4.132524 4.827622 5.434242 19 H 2.167604 3.066708 4.344930 4.857360 5.189172 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.312996 2.483811 0.000000 14 C 4.609239 5.365297 4.709869 0.000000 15 H 5.189145 5.934739 5.179266 1.107787 0.000000 16 H 5.434261 5.895775 4.865176 1.107149 1.747740 17 C 2.820159 4.709867 5.365295 2.658634 3.196031 18 H 2.684890 4.865173 5.895756 3.618905 4.260078 19 H 3.166494 5.179262 5.934758 3.196038 3.380475 16 17 18 19 16 H 0.000000 17 C 3.618908 0.000000 18 H 4.464965 1.107149 0.000000 19 H 4.260085 1.107787 1.747740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985785 0.6992402 0.6226967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2941418176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.973048815166E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 16 -0.000597355 -0.000000029 0.000173538 2 8 0.000843061 0.000000963 -0.001607743 3 8 -0.002301687 0.000000644 -0.000101550 4 6 0.000256795 0.000032656 -0.000131327 5 6 0.000142775 -0.000002257 0.000679496 6 6 0.000142742 0.000001135 0.000679586 7 6 0.000256703 -0.000032534 -0.000130899 8 6 0.000382636 0.000012167 -0.001038292 9 6 0.000382711 -0.000010686 -0.001038628 10 1 0.000021020 0.000002797 -0.000012148 11 1 0.000021007 -0.000002785 -0.000012080 12 1 0.000029934 -0.000003761 -0.000150816 13 1 0.000029937 0.000003991 -0.000150866 14 6 0.000148821 -0.000103032 0.001142294 15 1 0.000024287 -0.000071913 0.000133527 16 1 0.000021748 0.000044439 0.000145104 17 6 0.000148828 0.000101175 0.001142211 18 1 0.000021726 -0.000044646 0.000145000 19 1 0.000024311 0.000071675 0.000133594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301687 RMS 0.000519624 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007032045 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.42998 # 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 16 0 -1.714313 0.000067 0.146255 2 8 0 -2.926090 0.000803 -0.641413 3 8 0 -1.817520 -0.001035 1.587751 4 6 0 1.905948 -1.411473 -0.131847 5 6 0 0.714229 -0.711154 -0.287410 6 6 0 0.714379 0.711445 -0.286331 7 6 0 1.906247 1.411276 -0.129724 8 6 0 3.101802 0.697112 0.046059 9 6 0 3.101654 -0.697829 0.045015 10 1 0 1.912369 -2.499723 -0.129684 11 1 0 1.912899 2.499519 -0.125924 12 1 0 4.034428 1.241372 0.190808 13 1 0 4.034163 -1.242504 0.188952 14 6 0 -0.641938 -1.329908 -0.366492 15 1 0 -0.872023 -1.698176 -1.385752 16 1 0 -0.731393 -2.228989 0.273590 17 6 0 -0.641659 1.330603 -0.364450 18 1 0 -0.730919 2.228715 0.277019 19 1 0 -0.871676 1.700491 -1.383138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445277 0.000000 3 O 1.445186 2.489600 0.000000 4 C 3.895648 5.059918 4.337115 0.000000 5 C 2.567435 3.726141 3.229590 1.390985 0.000000 6 C 2.567437 3.726138 3.229601 2.439361 1.422599 7 C 3.895655 5.059915 4.337140 2.822749 2.439361 8 C 4.867328 6.106795 5.202303 2.430607 2.791939 9 C 4.867324 6.106796 5.202290 1.403667 2.410494 10 H 4.413379 5.470391 4.806776 1.088271 2.158562 11 H 4.413390 5.470386 4.806815 3.911003 3.430935 12 H 5.881399 7.119018 6.143315 3.416449 3.881337 13 H 5.881393 7.119019 6.143295 2.158880 3.395764 14 C 1.783741 2.657767 2.639501 2.559967 1.492749 15 H 2.437320 2.767627 3.551898 3.061307 2.167202 16 H 2.439474 3.259739 2.805436 2.790749 2.169877 17 C 1.783741 2.657763 2.639507 3.750118 2.452171 18 H 2.439475 3.259737 2.805441 4.513447 3.324134 19 H 2.437319 2.767618 3.551900 4.354911 3.087353 6 7 8 9 10 6 C 0.000000 7 C 1.390985 0.000000 8 C 2.410494 1.403667 0.000000 9 C 2.791939 2.430607 1.394941 0.000000 10 H 3.430935 3.911003 3.415463 2.166043 0.000000 11 H 2.158562 1.088271 2.166043 3.415464 4.999243 12 H 3.395764 2.158880 1.089478 2.156809 4.312962 13 H 3.881337 3.416449 2.156809 1.089478 2.486793 14 C 2.452171 3.750119 4.277219 3.818814 2.819402 15 H 3.087341 4.354892 4.855799 4.340265 3.158009 16 H 3.324142 4.513461 4.827756 4.133878 2.688011 17 C 1.492749 2.559967 3.818813 4.277217 4.609725 18 H 2.169875 2.790751 4.133873 4.827742 5.432357 19 H 2.167203 3.061299 4.340266 4.855812 5.192673 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.312962 2.483877 0.000000 14 C 4.609726 5.365675 4.709785 0.000000 15 H 5.192649 5.932938 5.172813 1.107905 0.000000 16 H 5.432373 5.896042 4.867324 1.107273 1.747843 17 C 2.819402 4.709784 5.365673 2.660512 3.204627 18 H 2.688024 4.867321 5.896026 3.617433 4.266754 19 H 3.157989 5.172810 5.932954 3.204632 3.398668 16 17 18 19 16 H 0.000000 17 C 3.617436 0.000000 18 H 4.457705 1.107273 0.000000 19 H 4.266760 1.107904 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004121 0.6979297 0.6214253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2198528651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.975686050707E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 16 -0.000561212 -0.000000035 0.000168121 2 8 0.000840746 0.000000930 -0.001536987 3 8 -0.002210073 0.000000603 -0.000120433 4 6 0.000240941 0.000031912 -0.000128591 5 6 0.000137009 -0.000002699 0.000650813 6 6 0.000136980 0.000001630 0.000650889 7 6 0.000240866 -0.000031788 -0.000128224 8 6 0.000354186 0.000012052 -0.000998189 9 6 0.000354250 -0.000010622 -0.000998481 10 1 0.000019690 0.000002738 -0.000011868 11 1 0.000019680 -0.000002725 -0.000011810 12 1 0.000026775 -0.000003733 -0.000144760 13 1 0.000026778 0.000003953 -0.000144803 14 6 0.000142408 -0.000098637 0.001106270 15 1 0.000023166 -0.000069202 0.000130949 16 1 0.000021114 0.000044646 0.000139987 17 6 0.000142415 0.000096849 0.001106213 18 1 0.000021094 -0.000044846 0.000139888 19 1 0.000023188 0.000068973 0.000131016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210073 RMS 0.000499691 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007383600 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67425 # 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 16 0 -1.716282 0.000067 0.146837 2 8 0 -2.919943 0.000810 -0.653366 3 8 0 -1.834398 -0.001030 1.587205 4 6 0 1.908314 -1.411348 -0.133179 5 6 0 0.715443 -0.711076 -0.280816 6 6 0 0.715593 0.711356 -0.279737 7 6 0 1.908613 1.411152 -0.131052 8 6 0 3.105456 0.697136 0.035925 9 6 0 3.105308 -0.697838 0.034878 10 1 0 1.914701 -2.499606 -0.131140 11 1 0 1.915229 2.499405 -0.127373 12 1 0 4.039146 1.241417 0.173539 13 1 0 4.038882 -1.242523 0.171679 14 6 0 -0.640402 -1.330847 -0.355194 15 1 0 -0.869596 -1.707345 -1.371770 16 1 0 -0.728911 -2.225248 0.291752 17 6 0 -0.640124 1.331524 -0.353152 18 1 0 -0.728439 2.224947 0.295171 19 1 0 -0.869246 1.709635 -1.369145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445381 0.000000 3 O 1.445203 2.489693 0.000000 4 C 3.899769 5.057356 4.353919 0.000000 5 C 2.569416 3.723118 3.239654 1.391085 0.000000 6 C 2.569418 3.723116 3.239663 2.439249 1.422433 7 C 3.899775 5.057353 4.353940 2.822501 2.439249 8 C 4.873126 6.104541 5.224563 2.430525 2.792051 9 C 4.873123 6.104542 5.224552 1.403615 2.410662 10 H 4.416975 5.467959 4.821963 1.088279 2.158578 11 H 4.416985 5.467955 4.821997 3.910763 3.430775 12 H 5.887836 7.117007 6.167710 3.416385 3.881452 13 H 5.887831 7.117009 6.167693 2.158879 3.395943 14 C 1.783503 2.656788 2.639498 2.559634 1.492637 15 H 2.436863 2.763661 3.549350 3.055897 2.166813 16 H 2.438837 3.263312 2.801329 2.792482 2.169495 17 C 1.783503 2.656784 2.639503 3.750503 2.452552 18 H 2.438837 3.263310 2.801334 4.512050 3.322166 19 H 2.436862 2.763653 3.549352 4.356947 3.091204 6 7 8 9 10 6 C 0.000000 7 C 1.391085 0.000000 8 C 2.410662 1.403615 0.000000 9 C 2.792050 2.430525 1.394974 0.000000 10 H 3.430775 3.910763 3.415402 2.165982 0.000000 11 H 2.158578 1.088279 2.165982 3.415402 4.999012 12 H 3.395943 2.158879 1.089476 2.156847 4.312929 13 H 3.881452 3.416385 2.156847 1.089476 2.486786 14 C 2.452552 3.750504 4.277516 3.818796 2.818643 15 H 3.091193 4.356931 4.854294 4.335622 3.149467 16 H 3.322173 4.512062 4.827851 4.135239 2.691244 17 C 1.492637 2.559634 3.818795 4.277515 4.610203 18 H 2.169494 2.792484 4.135234 4.827839 5.430408 19 H 2.166814 3.055890 4.335623 4.854305 5.196222 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.312929 2.483940 0.000000 14 C 4.610204 5.366030 4.709681 0.000000 15 H 5.196202 5.931182 5.166376 1.108020 0.000000 16 H 5.430422 5.896279 4.869498 1.107396 1.747948 17 C 2.818643 4.709681 5.366028 2.662372 3.213248 18 H 2.691255 4.869496 5.896265 3.615853 4.273352 19 H 3.149450 5.166374 5.931196 3.213253 3.416981 16 17 18 19 16 H 0.000000 17 C 3.615855 0.000000 18 H 4.450196 1.107396 0.000000 19 H 4.273357 1.108020 1.747948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021691 0.6966582 0.6201920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1476691823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.978223035175E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 16 -0.000526635 -0.000000040 0.000162650 2 8 0.000836799 0.000000898 -0.001467699 3 8 -0.002119991 0.000000567 -0.000137992 4 6 0.000225666 0.000031181 -0.000125714 5 6 0.000131312 -0.000003144 0.000622883 6 6 0.000131288 0.000002125 0.000622953 7 6 0.000225605 -0.000031054 -0.000125407 8 6 0.000327085 0.000011929 -0.000958857 9 6 0.000327136 -0.000010549 -0.000959109 10 1 0.000018412 0.000002680 -0.000011576 11 1 0.000018403 -0.000002667 -0.000011526 12 1 0.000023781 -0.000003706 -0.000138838 13 1 0.000023782 0.000003917 -0.000138874 14 6 0.000136105 -0.000094266 0.001070395 15 1 0.000022094 -0.000066467 0.000128335 16 1 0.000020475 0.000044807 0.000134854 17 6 0.000136114 0.000092545 0.001070359 18 1 0.000020456 -0.000045001 0.000134760 19 1 0.000022114 0.000066247 0.000128403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119991 RMS 0.000480159 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007759395 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.91853 # 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 16 0 -1.718191 0.000066 0.147421 2 8 0 -2.913588 0.000818 -0.665253 3 8 0 -1.851238 -0.001026 1.586507 4 6 0 1.910616 -1.411226 -0.134532 5 6 0 0.716648 -0.710999 -0.274253 6 6 0 0.716797 0.711268 -0.273173 7 6 0 1.910914 1.411031 -0.132401 8 6 0 3.108972 0.697160 0.025802 9 6 0 3.108824 -0.697847 0.024753 10 1 0 1.916966 -2.499492 -0.132618 11 1 0 1.917493 2.499292 -0.128844 12 1 0 4.043668 1.241460 0.156313 13 1 0 4.043404 -1.242541 0.154447 14 6 0 -0.638872 -1.331775 -0.343826 15 1 0 -0.867213 -1.716569 -1.357607 16 1 0 -0.726414 -2.221381 0.310035 17 6 0 -0.638593 1.332434 -0.341785 18 1 0 -0.725943 2.221052 0.313444 19 1 0 -0.866860 1.718834 -1.354971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445481 0.000000 3 O 1.445223 2.489782 0.000000 4 C 3.903778 5.054550 4.370604 0.000000 5 C 2.571355 3.719970 3.249697 1.391186 0.000000 6 C 2.571357 3.719968 3.249704 2.439140 1.422268 7 C 3.903783 5.054547 4.370622 2.822258 2.439140 8 C 4.878753 6.101940 5.246613 2.430443 2.792160 9 C 4.878750 6.101941 5.246604 1.403561 2.410826 10 H 4.420473 5.465300 4.837053 1.088287 2.158595 11 H 4.420481 5.465295 4.837082 3.910528 3.430618 12 H 5.894078 7.114603 6.191861 3.416320 3.881565 13 H 5.894074 7.114604 6.191847 2.158877 3.396120 14 C 1.783271 2.655834 2.639491 2.559298 1.492528 15 H 2.436414 2.759787 3.546717 3.050489 2.166436 16 H 2.438215 3.266969 2.797246 2.794265 2.169118 17 C 1.783272 2.655830 2.639495 3.750879 2.452929 18 H 2.438215 3.266967 2.797250 4.510606 3.320148 19 H 2.436413 2.759780 3.546719 4.359028 3.095083 6 7 8 9 10 6 C 0.000000 7 C 1.391186 0.000000 8 C 2.410826 1.403561 0.000000 9 C 2.792160 2.430443 1.395007 0.000000 10 H 3.430618 3.910528 3.415342 2.165922 0.000000 11 H 2.158595 1.088287 2.165922 3.415342 4.998786 12 H 3.396120 2.158877 1.089474 2.156885 4.312896 13 H 3.881565 3.416321 2.156885 1.089474 2.486780 14 C 2.452929 3.750879 4.277796 3.818762 2.817885 15 H 3.095074 4.359014 4.852830 4.331003 3.140895 16 H 3.320153 4.510616 4.827924 4.136616 2.694576 17 C 1.492527 2.559298 3.818761 4.277795 4.610672 18 H 2.169116 2.794267 4.136612 4.827914 5.428395 19 H 2.166437 3.050483 4.331004 4.852840 5.199819 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.312896 2.484002 0.000000 14 C 4.610672 5.366364 4.709560 0.000000 15 H 5.199801 5.929473 5.159959 1.108133 0.000000 16 H 5.428408 5.896488 4.871704 1.107518 1.748053 17 C 2.817885 4.709559 5.366363 2.664210 3.221891 18 H 2.694586 4.871702 5.896476 3.614162 4.279863 19 H 3.140880 5.159957 5.929485 3.221896 3.435404 16 17 18 19 16 H 0.000000 17 C 3.614164 0.000000 18 H 4.442434 1.107518 0.000000 19 H 4.279867 1.108133 1.748053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038513 0.6954256 0.6189965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0775930493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.980661675613E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 16 -0.000493587 -0.000000046 0.000157140 2 8 0.000831281 0.000000865 -0.001399890 3 8 -0.002031472 0.000000534 -0.000154241 4 6 0.000210967 0.000030465 -0.000122713 5 6 0.000125693 -0.000003593 0.000595697 6 6 0.000125673 0.000002622 0.000595757 7 6 0.000210918 -0.000030336 -0.000122456 8 6 0.000301294 0.000011796 -0.000920293 9 6 0.000301336 -0.000010467 -0.000920512 10 1 0.000017183 0.000002623 -0.000011273 11 1 0.000017176 -0.000002610 -0.000011231 12 1 0.000020945 -0.000003679 -0.000133047 13 1 0.000020946 0.000003881 -0.000133077 14 6 0.000129915 -0.000089929 0.001034688 15 1 0.000021070 -0.000063714 0.000125689 16 1 0.000019834 0.000044922 0.000129712 17 6 0.000129924 0.000088275 0.001034671 18 1 0.000019816 -0.000045109 0.000129622 19 1 0.000021088 0.000063500 0.000125756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031472 RMS 0.000461027 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008161574 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16280 # 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 16 0 -1.720041 0.000066 0.148007 2 8 0 -2.907027 0.000825 -0.677073 3 8 0 -1.868039 -0.001022 1.585655 4 6 0 1.912852 -1.411106 -0.135905 5 6 0 0.717842 -0.710923 -0.267719 6 6 0 0.717991 0.711182 -0.266638 7 6 0 1.913149 1.410913 -0.133772 8 6 0 3.112351 0.697184 0.015690 9 6 0 3.112204 -0.697857 0.014638 10 1 0 1.919163 -2.499380 -0.134114 11 1 0 1.919689 2.499182 -0.130336 12 1 0 4.047994 1.241503 0.139128 13 1 0 4.047731 -1.242559 0.137258 14 6 0 -0.637347 -1.332692 -0.332391 15 1 0 -0.864876 -1.725844 -1.343265 16 1 0 -0.723902 -2.217385 0.328433 17 6 0 -0.637068 1.333333 -0.330350 18 1 0 -0.723433 2.217028 0.331833 19 1 0 -0.864520 1.728084 -1.340617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445577 0.000000 3 O 1.445246 2.489867 0.000000 4 C 3.907675 5.051499 4.387167 0.000000 5 C 2.573249 3.716696 3.259714 1.391286 0.000000 6 C 2.573251 3.716695 3.259720 2.439034 1.422105 7 C 3.907679 5.051497 4.387182 2.822019 2.439034 8 C 4.884209 6.098995 5.268450 2.430363 2.792268 9 C 4.884206 6.098996 5.268442 1.403507 2.410988 10 H 4.423871 5.462412 4.852040 1.088294 2.158611 11 H 4.423878 5.462408 4.852064 3.910298 3.430464 12 H 5.900125 7.111806 6.215766 3.416257 3.881675 13 H 5.900121 7.111807 6.215754 2.158874 3.396293 14 C 1.783047 2.654905 2.639479 2.558958 1.492420 15 H 2.435974 2.756008 3.543998 3.045086 2.166070 16 H 2.437609 3.270708 2.793192 2.796098 2.168744 17 C 1.783047 2.654902 2.639482 3.751246 2.453301 18 H 2.437609 3.270707 2.793195 4.509116 3.318077 19 H 2.435973 2.756003 3.543999 4.361151 3.098990 6 7 8 9 10 6 C 0.000000 7 C 1.391287 0.000000 8 C 2.410988 1.403507 0.000000 9 C 2.792268 2.430363 1.395041 0.000000 10 H 3.430464 3.910298 3.415284 2.165863 0.000000 11 H 2.158611 1.088294 2.165863 3.415284 4.998564 12 H 3.396293 2.158874 1.089471 2.156923 4.312863 13 H 3.881675 3.416257 2.156923 1.089471 2.486775 14 C 2.453301 3.751246 4.278060 3.818714 2.817129 15 H 3.098982 4.361140 4.851408 4.326410 3.132296 16 H 3.318082 4.509125 4.827976 4.138011 2.698011 17 C 1.492420 2.558958 3.818713 4.278059 4.611130 18 H 2.168743 2.796100 4.138008 4.827968 5.426318 19 H 2.166071 3.045081 4.326410 4.851416 5.203460 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.312863 2.484062 0.000000 14 C 4.611130 5.366678 4.709422 0.000000 15 H 5.203446 5.927810 5.153564 1.108243 0.000000 16 H 5.426329 5.896671 4.873943 1.107638 1.748159 17 C 2.817129 4.709421 5.366677 2.666026 3.230551 18 H 2.698019 4.873941 5.896661 3.612356 4.286280 19 H 3.132283 5.153562 5.927820 3.230554 3.453930 16 17 18 19 16 H 0.000000 17 C 3.612358 0.000000 18 H 4.434414 1.107638 0.000000 19 H 4.286284 1.108243 1.748159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054604 0.6942317 0.6178388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0096264051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.983003863141E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 16 -0.000462028 -0.000000048 0.000151606 2 8 0.000824248 0.000000832 -0.001333573 3 8 -0.001944544 0.000000504 -0.000169189 4 6 0.000196846 0.000029763 -0.000119596 5 6 0.000120158 -0.000004035 0.000569240 6 6 0.000120141 0.000003112 0.000569291 7 6 0.000196806 -0.000029633 -0.000119384 8 6 0.000276776 0.000011663 -0.000882495 9 6 0.000276810 -0.000010384 -0.000882684 10 1 0.000016005 0.000002566 -0.000010960 11 1 0.000016000 -0.000002554 -0.000010925 12 1 0.000018263 -0.000003652 -0.000127387 13 1 0.000018263 0.000003846 -0.000127411 14 6 0.000123840 -0.000085637 0.000999169 15 1 0.000020093 -0.000060944 0.000123010 16 1 0.000019189 0.000044988 0.000124565 17 6 0.000123850 0.000084045 0.000999168 18 1 0.000019172 -0.000045170 0.000124478 19 1 0.000020110 0.000060738 0.000123077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944544 RMS 0.000442289 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008589325 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.40707 # 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 16 0 -1.721832 0.000066 0.148594 2 8 0 -2.900260 0.000833 -0.688823 3 8 0 -1.884796 -0.001018 1.584648 4 6 0 1.915021 -1.410988 -0.137299 5 6 0 0.719025 -0.710848 -0.261215 6 6 0 0.719174 0.711097 -0.260133 7 6 0 1.915317 1.410796 -0.135163 8 6 0 3.115593 0.697209 0.005589 9 6 0 3.115446 -0.697867 0.004536 10 1 0 1.921292 -2.499271 -0.135630 11 1 0 1.921818 2.499074 -0.131846 12 1 0 4.052126 1.241544 0.121985 13 1 0 4.051864 -1.242575 0.120112 14 6 0 -0.635828 -1.333597 -0.320890 15 1 0 -0.862583 -1.735167 -1.328743 16 1 0 -0.721377 -2.213259 0.346942 17 6 0 -0.635549 1.334219 -0.318849 18 1 0 -0.720910 2.212873 0.350332 19 1 0 -0.862224 1.737382 -1.326083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445669 0.000000 3 O 1.445271 2.489948 0.000000 4 C 3.911459 5.048202 4.403603 0.000000 5 C 2.575098 3.713296 3.269702 1.391386 0.000000 6 C 2.575099 3.713294 3.269707 2.438930 1.421945 7 C 3.911462 5.048200 4.403615 2.821785 2.438930 8 C 4.889493 6.095706 5.290069 2.430285 2.792373 9 C 4.889491 6.095707 5.290063 1.403453 2.411146 10 H 4.427169 5.459296 4.866922 1.088302 2.158627 11 H 4.427174 5.459292 4.866942 3.910072 3.430313 12 H 5.905978 7.108618 6.239422 3.416193 3.881783 13 H 5.905975 7.108619 6.239412 2.158871 3.396462 14 C 1.782829 2.654003 2.639462 2.558617 1.492315 15 H 2.435543 2.752330 3.541191 3.039689 2.165716 16 H 2.437018 3.274529 2.789169 2.797985 2.168375 17 C 1.782829 2.654001 2.639465 3.751603 2.453669 18 H 2.437019 3.274528 2.789172 4.507581 3.315954 19 H 2.435542 2.752326 3.541192 4.363317 3.102922 6 7 8 9 10 6 C 0.000000 7 C 1.391386 0.000000 8 C 2.411146 1.403453 0.000000 9 C 2.792373 2.430285 1.395076 0.000000 10 H 3.430313 3.910072 3.415227 2.165804 0.000000 11 H 2.158627 1.088302 2.165804 3.415227 4.998346 12 H 3.396462 2.158871 1.089469 2.156961 4.312832 13 H 3.881783 3.416193 2.156961 1.089469 2.486770 14 C 2.453669 3.751603 4.278307 3.818653 2.816377 15 H 3.102915 4.363307 4.850028 4.321844 3.123673 16 H 3.315959 4.507589 4.828010 4.139428 2.701551 17 C 1.492315 2.558617 3.818652 4.278307 4.611578 18 H 2.168374 2.797986 4.139426 4.828003 5.424177 19 H 2.165717 3.039685 4.321845 4.850035 5.207146 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.312832 2.484120 0.000000 14 C 4.611578 5.366973 4.709270 0.000000 15 H 5.207134 5.926195 5.147194 1.108352 0.000000 16 H 5.424186 5.896830 4.876219 1.107756 1.748265 17 C 2.816377 4.709269 5.366972 2.667816 3.239222 18 H 2.701558 4.876217 5.896821 3.610433 4.292597 19 H 3.123662 5.147193 5.926203 3.239225 3.472550 16 17 18 19 16 H 0.000000 17 C 3.610435 0.000000 18 H 4.426133 1.107756 0.000000 19 H 4.292600 1.108352 1.748265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069982 0.6930764 0.6167186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9437733616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.985251470456E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 16 -0.000431928 -0.000000052 0.000146046 2 8 0.000815741 0.000000797 -0.001268773 3 8 -0.001859242 0.000000479 -0.000182792 4 6 0.000183287 0.000029076 -0.000116380 5 6 0.000114716 -0.000004468 0.000543506 6 6 0.000114703 0.000003591 0.000543552 7 6 0.000183254 -0.000028946 -0.000116208 8 6 0.000253500 0.000011517 -0.000845465 9 6 0.000253528 -0.000010289 -0.000845625 10 1 0.000014880 0.000002509 -0.000010637 11 1 0.000014875 -0.000002497 -0.000010609 12 1 0.000015731 -0.000003625 -0.000121854 13 1 0.000015730 0.000003811 -0.000121873 14 6 0.000117907 -0.000081437 0.000963854 15 1 0.000019160 -0.000058151 0.000120273 16 1 0.000018541 0.000045005 0.000119431 17 6 0.000117916 0.000079908 0.000963867 18 1 0.000018525 -0.000045179 0.000119347 19 1 0.000019175 0.000057952 0.000120339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859242 RMS 0.000423944 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009041960 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.65135 # 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 16 0 -1.723564 0.000066 0.149183 2 8 0 -2.893289 0.000840 -0.700500 3 8 0 -1.901506 -0.001015 1.583485 4 6 0 1.917122 -1.410873 -0.138711 5 6 0 0.720196 -0.710775 -0.254739 6 6 0 0.720345 0.711013 -0.253657 7 6 0 1.917419 1.410683 -0.136573 8 6 0 3.118698 0.697233 -0.004499 9 6 0 3.118552 -0.697877 -0.005554 10 1 0 1.923353 -2.499164 -0.137163 11 1 0 1.923878 2.498968 -0.133376 12 1 0 4.056065 1.241585 0.104884 13 1 0 4.055803 -1.242590 0.103007 14 6 0 -0.634314 -1.334487 -0.309324 15 1 0 -0.860333 -1.744531 -1.314042 16 1 0 -0.718840 -2.209000 0.365557 17 6 0 -0.634035 1.335091 -0.307283 18 1 0 -0.718375 2.208587 0.368938 19 1 0 -0.859972 1.746722 -1.311370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445758 0.000000 3 O 1.445298 2.490025 0.000000 4 C 3.915129 5.044660 4.419908 0.000000 5 C 2.576900 3.709767 3.279657 1.391486 0.000000 6 C 2.576901 3.709766 3.279661 2.438829 1.421788 7 C 3.915131 5.044658 4.419918 2.821557 2.438829 8 C 4.894606 6.092074 5.311468 2.430208 2.792476 9 C 4.894605 6.092075 5.311463 1.403398 2.411300 10 H 4.430366 5.455951 4.881693 1.088309 2.158644 11 H 4.430371 5.455948 4.881709 3.909851 3.430165 12 H 5.911636 7.105041 6.262824 3.416130 3.881888 13 H 5.911634 7.105042 6.262816 2.158866 3.396629 14 C 1.782618 2.653127 2.639441 2.558275 1.492211 15 H 2.435121 2.748757 3.538298 3.034302 2.165375 16 H 2.436445 3.278429 2.785184 2.799927 2.168011 17 C 1.782618 2.653125 2.639444 3.751951 2.454031 18 H 2.436445 3.278428 2.785186 4.506001 3.313779 19 H 2.435121 2.748753 3.538299 4.365522 3.106878 6 7 8 9 10 6 C 0.000000 7 C 1.391486 0.000000 8 C 2.411300 1.403398 0.000000 9 C 2.792476 2.430208 1.395110 0.000000 10 H 3.430165 3.909851 3.415173 2.165746 0.000000 11 H 2.158644 1.088309 2.165746 3.415173 4.998133 12 H 3.396629 2.158866 1.089467 2.156998 4.312800 13 H 3.881888 3.416130 2.156998 1.089467 2.486766 14 C 2.454031 3.751952 4.278541 3.818580 2.815630 15 H 3.106872 4.365514 4.848691 4.317308 3.115031 16 H 3.313783 4.506007 4.828026 4.140869 2.705199 17 C 1.492211 2.558275 3.818579 4.278540 4.612015 18 H 2.168010 2.799928 4.140866 4.828020 5.421972 19 H 2.165375 3.034298 4.317309 4.848697 5.210873 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.312801 2.484176 0.000000 14 C 4.612015 5.367250 4.709104 0.000000 15 H 5.210863 5.924627 5.140853 1.108458 0.000000 16 H 5.421979 5.896966 4.878534 1.107873 1.748371 17 C 2.815630 4.709104 5.367249 2.669579 3.247899 18 H 2.705205 4.878533 5.896958 3.608390 4.298804 19 H 3.115022 5.140851 5.924635 3.247902 3.491254 16 17 18 19 16 H 0.000000 17 C 3.608391 0.000000 18 H 4.417588 1.107873 0.000000 19 H 4.298806 1.108457 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084661 0.6919595 0.6156357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8800303345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.987406347890E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 16 -0.000403238 -0.000000054 0.000140512 2 8 0.000805853 0.000000763 -0.001205461 3 8 -0.001775551 0.000000455 -0.000195194 4 6 0.000170295 0.000028407 -0.000113064 5 6 0.000109380 -0.000004917 0.000518469 6 6 0.000109369 0.000004082 0.000518509 7 6 0.000170269 -0.000028278 -0.000112926 8 6 0.000231431 0.000011374 -0.000809185 9 6 0.000231453 -0.000010194 -0.000809323 10 1 0.000013801 0.000002457 -0.000010310 11 1 0.000013797 -0.000002444 -0.000010286 12 1 0.000013341 -0.000003599 -0.000116450 13 1 0.000013341 0.000003777 -0.000116465 14 6 0.000112061 -0.000077247 0.000928764 15 1 0.000018270 -0.000055362 0.000117530 16 1 0.000017894 0.000044971 0.000114289 17 6 0.000112071 0.000075779 0.000928788 18 1 0.000017879 -0.000045138 0.000114208 19 1 0.000018284 0.000055169 0.000117595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775551 RMS 0.000405983 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009535582 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.89562 # 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 16 0 -1.725237 0.000066 0.149772 2 8 0 -2.886113 0.000848 -0.712103 3 8 0 -1.918166 -0.001011 1.582165 4 6 0 1.919156 -1.410760 -0.140143 5 6 0 0.721355 -0.710703 -0.248291 6 6 0 0.721503 0.710930 -0.247210 7 6 0 1.919452 1.410572 -0.138002 8 6 0 3.121668 0.697258 -0.014575 9 6 0 3.121521 -0.697887 -0.015632 10 1 0 1.925344 -2.499059 -0.138714 11 1 0 1.925868 2.498866 -0.134923 12 1 0 4.059812 1.241625 0.087825 13 1 0 4.059551 -1.242605 0.085945 14 6 0 -0.632807 -1.335363 -0.297696 15 1 0 -0.858126 -1.753933 -1.299163 16 1 0 -0.716292 -2.204608 0.384271 17 6 0 -0.632528 1.335948 -0.295654 18 1 0 -0.715828 2.204166 0.387643 19 1 0 -0.857762 1.756099 -1.296478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445842 0.000000 3 O 1.445328 2.490098 0.000000 4 C 3.918684 5.040871 4.436077 0.000000 5 C 2.578654 3.706109 3.289575 1.391584 0.000000 6 C 2.578655 3.706108 3.289579 2.438731 1.421633 7 C 3.918686 5.040870 4.436086 2.821333 2.438731 8 C 4.899549 6.088100 5.332643 2.430132 2.792576 9 C 4.899547 6.088101 5.332639 1.403344 2.411451 10 H 4.433463 5.452378 4.896350 1.088317 2.158661 11 H 4.433466 5.452375 4.896363 3.909635 3.430019 12 H 5.917102 7.101076 6.285970 3.416068 3.881991 13 H 5.917100 7.101077 6.285963 2.158861 3.396791 14 C 1.782414 2.652278 2.639416 2.557933 1.492111 15 H 2.434709 2.745292 3.535318 3.028926 2.165045 16 H 2.435888 3.282407 2.781240 2.801926 2.167652 17 C 1.782414 2.652276 2.639419 3.752290 2.454388 18 H 2.435888 3.282406 2.781242 4.504375 3.311550 19 H 2.434708 2.745288 3.535319 4.367767 3.110854 6 7 8 9 10 6 C 0.000000 7 C 1.391584 0.000000 8 C 2.411451 1.403344 0.000000 9 C 2.792576 2.430132 1.395145 0.000000 10 H 3.430019 3.909635 3.415120 2.165689 0.000000 11 H 2.158661 1.088317 2.165689 3.415120 4.997926 12 H 3.396791 2.158861 1.089466 2.157034 4.312770 13 H 3.881991 3.416068 2.157034 1.089466 2.486762 14 C 2.454388 3.752291 4.278759 3.818496 2.814889 15 H 3.110850 4.367760 4.847397 4.312804 3.106374 16 H 3.311553 4.504380 4.828026 4.142335 2.708958 17 C 1.492111 2.557933 3.818496 4.278759 4.612441 18 H 2.167651 2.801927 4.142333 4.828021 5.419702 19 H 2.165045 3.028923 4.312804 4.847402 5.214639 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.312770 2.484231 0.000000 14 C 4.612442 5.367510 4.708928 0.000000 15 H 5.214631 5.923108 5.134542 1.108561 0.000000 16 H 5.419708 5.897081 4.880893 1.107987 1.748478 17 C 2.814889 4.708928 5.367509 2.671312 3.256577 18 H 2.708963 4.880892 5.897075 3.606223 4.304894 19 H 3.106366 5.134541 5.923115 3.256579 3.510033 16 17 18 19 16 H 0.000000 17 C 3.606224 0.000000 18 H 4.408776 1.107987 0.000000 19 H 4.304896 1.108561 1.748478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098661 0.6908810 0.6145901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8184009050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.989470313673E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 16 -0.000375924 -0.000000054 0.000134995 2 8 0.000794610 0.000000728 -0.001143655 3 8 -0.001693502 0.000000434 -0.000206348 4 6 0.000157853 0.000027756 -0.000109661 5 6 0.000104149 -0.000005353 0.000494120 6 6 0.000104140 0.000004560 0.000494155 7 6 0.000157834 -0.000027627 -0.000109553 8 6 0.000210532 0.000011225 -0.000773659 9 6 0.000210550 -0.000010094 -0.000773776 10 1 0.000012770 0.000002404 -0.000009975 11 1 0.000012767 -0.000002392 -0.000009957 12 1 0.000011090 -0.000003574 -0.000111171 13 1 0.000011090 0.000003744 -0.000111183 14 6 0.000106346 -0.000073130 0.000893909 15 1 0.000017423 -0.000052566 0.000114759 16 1 0.000017246 0.000044887 0.000109156 17 6 0.000106357 0.000071722 0.000893942 18 1 0.000017232 -0.000045048 0.000109077 19 1 0.000017436 0.000052379 0.000114822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693502 RMS 0.000388403 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010066141 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 15.13990 # 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 16 0 -1.726851 0.000066 0.150361 2 8 0 -2.878734 0.000855 -0.723628 3 8 0 -1.934774 -0.001007 1.580687 4 6 0 1.921121 -1.410651 -0.141592 5 6 0 0.722499 -0.710632 -0.241872 6 6 0 0.722648 0.710849 -0.240790 7 6 0 1.921417 1.410464 -0.139450 8 6 0 3.124501 0.697283 -0.024639 9 6 0 3.124355 -0.697897 -0.025696 10 1 0 1.927265 -2.498956 -0.140281 11 1 0 1.927789 2.498765 -0.136487 12 1 0 4.063368 1.241664 0.070807 13 1 0 4.063107 -1.242619 0.068925 14 6 0 -0.631306 -1.336222 -0.286005 15 1 0 -0.855961 -1.763368 -1.284107 16 1 0 -0.713733 -2.200081 0.403080 17 6 0 -0.631027 1.336789 -0.283963 18 1 0 -0.713271 2.199610 0.406443 19 1 0 -0.855595 1.765509 -1.281409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445923 0.000000 3 O 1.445360 2.490168 0.000000 4 C 3.922124 5.036837 4.452108 0.000000 5 C 2.580360 3.702322 3.299453 1.391681 0.000000 6 C 2.580360 3.702321 3.299456 2.438635 1.421482 7 C 3.922126 5.036835 4.452115 2.821116 2.438635 8 C 4.904320 6.083784 5.353591 2.430059 2.792674 9 C 4.904319 6.083785 5.353588 1.403289 2.411597 10 H 4.436457 5.448576 4.910889 1.088324 2.158677 11 H 4.436460 5.448574 4.910900 3.909425 3.429877 12 H 5.922375 7.096725 6.308856 3.416007 3.882091 13 H 5.922374 7.096726 6.308851 2.158855 3.396949 14 C 1.782217 2.651456 2.639388 2.557593 1.492012 15 H 2.434306 2.741939 3.532251 3.023563 2.164727 16 H 2.435348 3.286460 2.777341 2.803984 2.167299 17 C 1.782217 2.651455 2.639389 3.752620 2.454738 18 H 2.435348 3.286460 2.777343 4.502705 3.309269 19 H 2.434306 2.741936 3.532252 4.370049 3.114850 6 7 8 9 10 6 C 0.000000 7 C 1.391681 0.000000 8 C 2.411597 1.403289 0.000000 9 C 2.792674 2.430059 1.395180 0.000000 10 H 3.429877 3.909425 3.415068 2.165633 0.000000 11 H 2.158677 1.088324 2.165633 3.415068 4.997723 12 H 3.396949 2.158855 1.089464 2.157071 4.312740 13 H 3.882091 3.416007 2.157071 1.089464 2.486759 14 C 2.454738 3.752620 4.278965 3.818404 2.814157 15 H 3.114846 4.370043 4.846147 4.308333 3.097705 16 H 3.309271 4.502709 4.828012 4.143830 2.712829 17 C 1.492012 2.557593 3.818404 4.278965 4.612857 18 H 2.167299 2.803985 4.143828 4.828008 5.417367 19 H 2.164728 3.023561 4.308334 4.846151 5.218443 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.312740 2.484283 0.000000 14 C 4.612857 5.367753 4.708742 0.000000 15 H 5.218436 5.921638 5.128265 1.108661 0.000000 16 H 5.417373 5.897178 4.883298 1.108100 1.748584 17 C 2.814157 4.708742 5.367753 2.673012 3.265250 18 H 2.712833 4.883297 5.897173 3.603930 4.310860 19 H 3.097699 5.128264 5.921644 3.265252 3.528878 16 17 18 19 16 H 0.000000 17 C 3.603931 0.000000 18 H 4.399693 1.108100 0.000000 19 H 4.310862 1.108661 1.748584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111997 0.6898408 0.6135816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7588856975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.991445175401E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 16 -0.000349961 -0.000000055 0.000129514 2 8 0.000782074 0.000000693 -0.001083347 3 8 -0.001613097 0.000000415 -0.000216285 4 6 0.000145958 0.000027121 -0.000106179 5 6 0.000099032 -0.000005787 0.000470444 6 6 0.000099026 0.000005034 0.000470475 7 6 0.000145942 -0.000026994 -0.000106095 8 6 0.000190774 0.000011072 -0.000738877 9 6 0.000190786 -0.000009989 -0.000738974 10 1 0.000011786 0.000002354 -0.000009636 11 1 0.000011784 -0.000002342 -0.000009621 12 1 0.000008973 -0.000003550 -0.000106016 13 1 0.000008972 0.000003711 -0.000106024 14 6 0.000100756 -0.000069087 0.000859303 15 1 0.000016618 -0.000049768 0.000111958 16 1 0.000016598 0.000044750 0.000104036 17 6 0.000100765 0.000067737 0.000859343 18 1 0.000016584 -0.000044904 0.000103959 19 1 0.000016630 0.000049588 0.000112020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613097 RMS 0.000371196 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010637302 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 15.38417 # 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 16 0 -1.728406 0.000065 0.150950 2 8 0 -2.871153 0.000862 -0.735075 3 8 0 -1.951325 -0.001003 1.579051 4 6 0 1.923017 -1.410544 -0.143058 5 6 0 0.723630 -0.710563 -0.235479 6 6 0 0.723779 0.710770 -0.234397 7 6 0 1.923312 1.410359 -0.140915 8 6 0 3.127198 0.697308 -0.034689 9 6 0 3.127052 -0.697907 -0.035748 10 1 0 1.929117 -2.498857 -0.141864 11 1 0 1.929640 2.498668 -0.138067 12 1 0 4.066734 1.241701 0.053832 13 1 0 4.066473 -1.242631 0.051948 14 6 0 -0.629813 -1.337064 -0.274255 15 1 0 -0.853837 -1.772831 -1.268874 16 1 0 -0.711166 -2.195417 0.421979 17 6 0 -0.629533 1.337612 -0.272213 18 1 0 -0.710705 2.194918 0.425333 19 1 0 -0.853469 1.774947 -1.266164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445999 0.000000 3 O 1.445395 2.490234 0.000000 4 C 3.925449 5.032556 4.467996 0.000000 5 C 2.582015 3.698403 3.309286 1.391777 0.000000 6 C 2.582015 3.698403 3.309289 2.438542 1.421333 7 C 3.925450 5.032554 4.468001 2.820904 2.438542 8 C 4.908921 6.079128 5.374308 2.429987 2.792769 9 C 4.908920 6.079129 5.374306 1.403235 2.411740 10 H 4.439349 5.444546 4.925306 1.088331 2.158693 11 H 4.439352 5.444544 4.925315 3.909220 3.429739 12 H 5.927456 7.091991 6.331480 3.415947 3.882187 13 H 5.927455 7.091991 6.331475 2.158849 3.397104 14 C 1.782027 2.650662 2.639355 2.557254 1.491916 15 H 2.433913 2.738703 3.529098 3.018217 2.164422 16 H 2.434826 3.290587 2.773493 2.806102 2.166952 17 C 1.782027 2.650661 2.639357 3.752940 2.455081 18 H 2.434826 3.290587 2.773494 4.500990 3.306933 19 H 2.433913 2.738701 3.529098 4.372367 3.118864 6 7 8 9 10 6 C 0.000000 7 C 1.391777 0.000000 8 C 2.411740 1.403235 0.000000 9 C 2.792769 2.429987 1.395215 0.000000 10 H 3.429739 3.909220 3.415019 2.165579 0.000000 11 H 2.158694 1.088331 2.165579 3.415019 4.997526 12 H 3.397104 2.158849 1.089462 2.157106 4.312711 13 H 3.882187 3.415947 2.157106 1.089462 2.486757 14 C 2.455081 3.752940 4.279158 3.818303 2.813434 15 H 3.118860 4.372362 4.844940 4.303899 3.089029 16 H 3.306935 4.500994 4.827985 4.145355 2.716815 17 C 1.491916 2.557254 3.818303 4.279157 4.613261 18 H 2.166952 2.806103 4.145354 4.827982 5.414969 19 H 2.164422 3.018215 4.303899 4.844943 5.222282 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.312711 2.484333 0.000000 14 C 4.613261 5.367981 4.708549 0.000000 15 H 5.222277 5.920218 5.122025 1.108759 0.000000 16 H 5.414973 5.897257 4.885751 1.108211 1.748690 17 C 2.813434 4.708548 5.367981 2.674677 3.273913 18 H 2.716818 4.885750 5.897253 3.601508 4.316695 19 H 3.089024 5.122024 5.920222 3.273914 3.547779 16 17 18 19 16 H 0.000000 17 C 3.601509 0.000000 18 H 4.390336 1.108211 0.000000 19 H 4.316696 1.108759 1.748690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124687 0.6888387 0.6126101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7014848971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.993332701208E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 16 -0.000325320 -0.000000056 0.000124076 2 8 0.000768306 0.000000659 -0.001024527 3 8 -0.001534340 0.000000399 -0.000225031 4 6 0.000134605 0.000026506 -0.000102624 5 6 0.000094035 -0.000006213 0.000447426 6 6 0.000094030 0.000005499 0.000447453 7 6 0.000134592 -0.000026381 -0.000102564 8 6 0.000172118 0.000010917 -0.000704827 9 6 0.000172127 -0.000009881 -0.000704911 10 1 0.000010849 0.000002305 -0.000009291 11 1 0.000010847 -0.000002293 -0.000009279 12 1 0.000006985 -0.000003525 -0.000100982 13 1 0.000006984 0.000003680 -0.000100988 14 6 0.000095286 -0.000065125 0.000824958 15 1 0.000015851 -0.000046972 0.000109128 16 1 0.000015950 0.000044560 0.000098933 17 6 0.000095296 0.000063832 0.000825004 18 1 0.000015937 -0.000044708 0.000098859 19 1 0.000015862 0.000046798 0.000109188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534340 RMS 0.000354356 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253667 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 15.62844 # 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 16 0 -1.729902 0.000065 0.151539 2 8 0 -2.863371 0.000870 -0.746440 3 8 0 -1.967816 -0.000999 1.577255 4 6 0 1.924842 -1.410440 -0.144541 5 6 0 0.724746 -0.710495 -0.229113 6 6 0 0.724894 0.710693 -0.228031 7 6 0 1.925137 1.410257 -0.142397 8 6 0 3.129760 0.697332 -0.044726 9 6 0 3.129614 -0.697917 -0.045786 10 1 0 1.930897 -2.498760 -0.143461 11 1 0 1.931420 2.498573 -0.139662 12 1 0 4.069911 1.241738 0.036898 13 1 0 4.069651 -1.242643 0.035012 14 6 0 -0.628326 -1.337887 -0.262448 15 1 0 -0.851754 -1.782318 -1.253466 16 1 0 -0.708590 -2.190616 0.440960 17 6 0 -0.628047 1.338417 -0.260405 18 1 0 -0.708131 2.190087 0.444306 19 1 0 -0.851383 1.784409 -1.250743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446071 0.000000 3 O 1.445431 2.490297 0.000000 4 C 3.928656 5.028028 4.483737 0.000000 5 C 2.583619 3.694354 3.319072 1.391871 0.000000 6 C 2.583619 3.694353 3.319074 2.438452 1.421189 7 C 3.928657 5.028027 4.483741 2.820698 2.438452 8 C 4.913351 6.074133 5.394792 2.429917 2.792861 9 C 4.913350 6.074133 5.394790 1.403181 2.411879 10 H 4.442139 5.440289 4.939599 1.088337 2.158710 11 H 4.442141 5.440287 4.939606 3.909021 3.429604 12 H 5.932345 7.086873 6.353837 3.415888 3.882281 13 H 5.932344 7.086874 6.353834 2.158842 3.397254 14 C 1.781844 2.649895 2.639319 2.556919 1.491823 15 H 2.433531 2.735587 3.525858 3.012888 2.164129 16 H 2.434322 3.294785 2.769700 2.808283 2.166612 17 C 1.781844 2.649894 2.639321 3.753250 2.455416 18 H 2.434322 3.294785 2.769701 4.499231 3.304543 19 H 2.433530 2.735585 3.525858 4.374719 3.122892 6 7 8 9 10 6 C 0.000000 7 C 1.391871 0.000000 8 C 2.411879 1.403181 0.000000 9 C 2.792861 2.429917 1.395250 0.000000 10 H 3.429604 3.909021 3.414971 2.165525 0.000000 11 H 2.158710 1.088337 2.165525 3.414971 4.997334 12 H 3.397254 2.158842 1.089460 2.157141 4.312683 13 H 3.882281 3.415888 2.157141 1.089460 2.486755 14 C 2.455416 3.753250 4.279338 3.818196 2.812723 15 H 3.122890 4.374715 4.843777 4.299501 3.080349 16 H 3.304545 4.499234 4.827947 4.146913 2.720918 17 C 1.491823 2.556919 3.818196 4.279338 4.613654 18 H 2.166611 2.808283 4.146912 4.827944 5.412506 19 H 2.164129 3.012887 4.299502 4.843780 5.226155 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.312683 2.484382 0.000000 14 C 4.613654 5.368194 4.708348 0.000000 15 H 5.226150 5.918846 5.115824 1.108854 0.000000 16 H 5.412510 5.897321 4.888255 1.108319 1.748795 17 C 2.812723 4.708348 5.368194 2.676305 3.282560 18 H 2.720921 4.888254 5.897318 3.598954 4.322390 19 H 3.080345 5.115823 5.918850 3.282562 3.566727 16 17 18 19 16 H 0.000000 17 C 3.598955 0.000000 18 H 4.380704 1.108319 0.000000 19 H 4.322391 1.108854 1.748795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136746 0.6878745 0.6116753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6461987215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.995134625673E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 16 -0.000301979 -0.000000055 0.000118654 2 8 0.000753375 0.000000626 -0.000967162 3 8 -0.001457230 0.000000379 -0.000232604 4 6 0.000123772 0.000025910 -0.000099004 5 6 0.000089168 -0.000006645 0.000425042 6 6 0.000089164 0.000005970 0.000425072 7 6 0.000123761 -0.000025788 -0.000098968 8 6 0.000154538 0.000010753 -0.000671502 9 6 0.000154544 -0.000009764 -0.000671565 10 1 0.000009957 0.000002257 -0.000008941 11 1 0.000009957 -0.000002246 -0.000008935 12 1 0.000005122 -0.000003502 -0.000096069 13 1 0.000005121 0.000003649 -0.000096072 14 6 0.000089934 -0.000061239 0.000790888 15 1 0.000015123 -0.000044181 0.000106269 16 1 0.000015303 0.000044314 0.000093850 17 6 0.000089946 0.000060003 0.000790939 18 1 0.000015292 -0.000044457 0.000093780 19 1 0.000015132 0.000044015 0.000106328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457230 RMS 0.000337876 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011920417 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 15.87272 # 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 16 0 -1.731338 0.000065 0.152128 2 8 0 -2.855389 0.000877 -0.757722 3 8 0 -1.984246 -0.000996 1.575299 4 6 0 1.926597 -1.410339 -0.146040 5 6 0 0.725846 -0.710430 -0.222773 6 6 0 0.725995 0.710617 -0.221691 7 6 0 1.926892 1.410158 -0.143894 8 6 0 3.132187 0.697357 -0.054750 9 6 0 3.132041 -0.697927 -0.055810 10 1 0 1.932606 -2.498666 -0.145072 11 1 0 1.933129 2.498481 -0.141272 12 1 0 4.072900 1.241774 0.020004 13 1 0 4.072640 -1.242654 0.018117 14 6 0 -0.626848 -1.338690 -0.250583 15 1 0 -0.849711 -1.791822 -1.237885 16 1 0 -0.706008 -2.185676 0.460019 17 6 0 -0.626568 1.339202 -0.248540 18 1 0 -0.705550 2.185117 0.463356 19 1 0 -0.849338 1.793889 -1.235147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446139 0.000000 3 O 1.445469 2.490357 0.000000 4 C 3.931747 5.023254 4.499327 0.000000 5 C 2.585171 3.690173 3.328807 1.391964 0.000000 6 C 2.585171 3.690172 3.328809 2.438365 1.421048 7 C 3.931748 5.023253 4.499331 2.820498 2.438365 8 C 4.917610 6.068799 5.415038 2.429849 2.792950 9 C 4.917610 6.068799 5.415037 1.403128 2.412013 10 H 4.444825 5.435803 4.953763 1.088344 2.158726 11 H 4.444827 5.435801 4.953769 3.908828 3.429473 12 H 5.937043 7.081376 6.375927 3.415830 3.882372 13 H 5.937043 7.081376 6.375924 2.158835 3.397399 14 C 1.781668 2.649156 2.639281 2.556588 1.491732 15 H 2.433158 2.732594 3.522532 3.007581 2.163849 16 H 2.433836 3.299052 2.765966 2.810527 2.166278 17 C 1.781668 2.649155 2.639282 3.753550 2.455744 18 H 2.433837 3.299052 2.765967 4.497429 3.302100 19 H 2.433158 2.732593 3.522532 4.377105 3.126934 6 7 8 9 10 6 C 0.000000 7 C 1.391964 0.000000 8 C 2.412013 1.403128 0.000000 9 C 2.792950 2.429849 1.395284 0.000000 10 H 3.429473 3.908828 3.414926 2.165473 0.000000 11 H 2.158726 1.088344 2.165473 3.414926 4.997148 12 H 3.397399 2.158835 1.089459 2.157175 4.312656 13 H 3.882372 3.415830 2.157175 1.089459 2.486754 14 C 2.455744 3.753550 4.279507 3.818083 2.812024 15 H 3.126932 4.377101 4.842658 4.295144 3.071670 16 H 3.302101 4.497432 4.827899 4.148505 2.725139 17 C 1.491732 2.556588 3.818083 4.279507 4.614034 18 H 2.166278 2.810528 4.148505 4.827896 5.409980 19 H 2.163849 3.007579 4.295144 4.842660 5.230058 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.312656 2.484429 0.000000 14 C 4.614034 5.368394 4.708143 0.000000 15 H 5.230054 5.917525 5.109665 1.108946 0.000000 16 H 5.409983 5.897372 4.890813 1.108425 1.748899 17 C 2.812024 4.708143 5.368393 2.677894 3.291187 18 H 2.725142 4.890812 5.897369 3.596266 4.327939 19 H 3.071667 5.109664 5.917528 3.291188 3.585712 16 17 18 19 16 H 0.000000 17 C 3.596266 0.000000 18 H 4.370794 1.108425 0.000000 19 H 4.327940 1.108946 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148192 0.6869483 0.6107773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5930283419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.996852647128E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 16 -0.000279889 -0.000000054 0.000113267 2 8 0.000737272 0.000000590 -0.000911297 3 8 -0.001381767 0.000000370 -0.000238951 4 6 0.000113510 0.000025336 -0.000095323 5 6 0.000084395 -0.000007008 0.000403272 6 6 0.000084394 0.000006368 0.000403290 7 6 0.000113503 -0.000025216 -0.000095296 8 6 0.000137962 0.000010641 -0.000638886 9 6 0.000137968 -0.000009698 -0.000638949 10 1 0.000009112 0.000002211 -0.000008593 11 1 0.000009111 -0.000002200 -0.000008585 12 1 0.000003379 -0.000003479 -0.000091269 13 1 0.000003379 0.000003619 -0.000091272 14 6 0.000084723 -0.000057479 0.000757096 15 1 0.000014451 -0.000041396 0.000103381 16 1 0.000014658 0.000044015 0.000088799 17 6 0.000084731 0.000056299 0.000757152 18 1 0.000014646 -0.000044148 0.000088725 19 1 0.000014462 0.000041229 0.000103437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381767 RMS 0.000321748 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012637371 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 16.11699 # 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 16 0 -1.732716 0.000064 0.152715 2 8 0 -2.847208 0.000885 -0.768917 3 8 0 -2.000610 -0.000992 1.573182 4 6 0 1.928281 -1.410242 -0.147553 5 6 0 0.726930 -0.710366 -0.216458 6 6 0 0.727079 0.710544 -0.215375 7 6 0 1.928575 1.410062 -0.145407 8 6 0 3.134479 0.697382 -0.064759 9 6 0 3.134333 -0.697937 -0.065820 10 1 0 1.934244 -2.498575 -0.146697 11 1 0 1.934766 2.498392 -0.142895 12 1 0 4.075703 1.241809 0.003152 13 1 0 4.075443 -1.242664 0.001263 14 6 0 -0.625377 -1.339473 -0.238665 15 1 0 -0.847707 -1.801340 -1.222131 16 1 0 -0.703420 -2.180596 0.479150 17 6 0 -0.625097 1.339966 -0.236620 18 1 0 -0.702964 2.180008 0.482478 19 1 0 -0.847331 1.803381 -1.219380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446202 0.000000 3 O 1.445509 2.490414 0.000000 4 C 3.934719 5.018233 4.514764 0.000000 5 C 2.586669 3.685859 3.338487 1.392055 0.000000 6 C 2.586670 3.685858 3.338489 2.438281 1.420910 7 C 3.934720 5.018232 4.514767 2.820305 2.438281 8 C 4.921700 6.063128 5.435045 2.429783 2.793037 9 C 4.921699 6.063129 5.435043 1.403075 2.412143 10 H 4.447408 5.431090 4.967794 1.088350 2.158741 11 H 4.447409 5.431089 4.967799 3.908642 3.429345 12 H 5.941551 7.075499 6.397744 3.415773 3.882460 13 H 5.941550 7.075499 6.397742 2.158828 3.397541 14 C 1.781499 2.648445 2.639240 2.556262 1.491645 15 H 2.432797 2.729730 3.519121 3.002296 2.163581 16 H 2.433369 3.303385 2.762296 2.812837 2.165952 17 C 1.781499 2.648444 2.639241 3.753840 2.456064 18 H 2.433370 3.303385 2.762297 4.495584 3.299602 19 H 2.432797 2.729729 3.519122 4.379521 3.130987 6 7 8 9 10 6 C 0.000000 7 C 1.392055 0.000000 8 C 2.412143 1.403075 0.000000 9 C 2.793037 2.429783 1.395319 0.000000 10 H 3.429345 3.908642 3.414882 2.165422 0.000000 11 H 2.158741 1.088350 2.165422 3.414882 4.996968 12 H 3.397541 2.158828 1.089457 2.157208 4.312630 13 H 3.882460 3.415773 2.157208 1.089457 2.486753 14 C 2.456064 3.753840 4.279665 3.817966 2.811340 15 H 3.130985 4.379519 4.841583 4.290827 3.062996 16 H 3.299603 4.495586 4.827842 4.150135 2.729481 17 C 1.491645 2.556262 3.817966 4.279665 4.614403 18 H 2.165952 2.812838 4.150134 4.827840 5.407390 19 H 2.163582 3.002295 4.290827 4.841584 5.233989 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312630 2.484473 0.000000 14 C 4.614403 5.368580 4.707935 0.000000 15 H 5.233985 5.916252 5.103550 1.109034 0.000000 16 H 5.407392 5.897410 4.893427 1.108529 1.749002 17 C 2.811340 4.707935 5.368580 2.679440 3.299787 18 H 2.729483 4.893427 5.897408 3.593441 4.333333 19 H 3.062993 5.103549 5.916255 3.299788 3.604723 16 17 18 19 16 H 0.000000 17 C 3.593441 0.000000 18 H 4.360605 1.108529 0.000000 19 H 4.333334 1.109034 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159039 0.6860598 0.6099158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5419728753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.998488424410E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 16 -0.000258964 -0.000000054 0.000107933 2 8 0.000720064 0.000000556 -0.000856883 3 8 -0.001307943 0.000000357 -0.000244185 4 6 0.000103705 0.000024781 -0.000091599 5 6 0.000079792 -0.000007431 0.000382114 6 6 0.000079791 0.000006824 0.000382135 7 6 0.000103697 -0.000024664 -0.000091585 8 6 0.000122431 0.000010470 -0.000606965 9 6 0.000122434 -0.000009572 -0.000607015 10 1 0.000008311 0.000002167 -0.000008238 11 1 0.000008310 -0.000002156 -0.000008233 12 1 0.000001752 -0.000003457 -0.000086586 13 1 0.000001751 0.000003590 -0.000086587 14 6 0.000079622 -0.000053791 0.000723594 15 1 0.000013794 -0.000038626 0.000100466 16 1 0.000014015 0.000043659 0.000083769 17 6 0.000079631 0.000052663 0.000723646 18 1 0.000014004 -0.000043784 0.000083700 19 1 0.000013803 0.000038468 0.000100517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307943 RMS 0.000305962 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013416842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 16.36126 # 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 16 0 -1.734034 0.000064 0.153302 2 8 0 -2.838830 0.000892 -0.780025 3 8 0 -2.016905 -0.000988 1.570904 4 6 0 1.929892 -1.410147 -0.149081 5 6 0 0.727997 -0.710304 -0.210167 6 6 0 0.728146 0.710472 -0.209084 7 6 0 1.930187 1.409970 -0.146935 8 6 0 3.136636 0.697406 -0.074755 9 6 0 3.136490 -0.697946 -0.075816 10 1 0 1.935809 -2.498487 -0.148334 11 1 0 1.936332 2.498306 -0.144531 12 1 0 4.078320 1.241843 -0.013660 13 1 0 4.078060 -1.242672 -0.015549 14 6 0 -0.623915 -1.340234 -0.226694 15 1 0 -0.845740 -1.810867 -1.206206 16 1 0 -0.700828 -2.175375 0.498347 17 6 0 -0.623635 1.340708 -0.224648 18 1 0 -0.700373 2.174758 0.501666 19 1 0 -0.845363 1.812882 -1.203441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446261 0.000000 3 O 1.445550 2.490468 0.000000 4 C 3.937574 5.012966 4.530043 0.000000 5 C 2.588114 3.681412 3.348109 1.392143 0.000000 6 C 2.588114 3.681412 3.348110 2.438200 1.420777 7 C 3.937574 5.012966 4.530046 2.820118 2.438200 8 C 4.925619 6.057122 5.454808 2.429719 2.793121 9 C 4.925618 6.057122 5.454807 1.403024 2.412268 10 H 4.449887 5.426150 4.981690 1.088356 2.158757 11 H 4.449888 5.426149 4.981694 3.908461 3.429222 12 H 5.945868 7.069245 6.419287 3.415718 3.882545 13 H 5.945868 7.069246 6.419285 2.158820 3.397677 14 C 1.781337 2.647762 2.639197 2.555942 1.491560 15 H 2.432447 2.726995 3.515626 2.997036 2.163327 16 H 2.432921 3.307782 2.758695 2.815214 2.165633 17 C 1.781337 2.647761 2.639198 3.754120 2.456374 18 H 2.432921 3.307782 2.758696 4.493697 3.297049 19 H 2.432447 2.726995 3.515627 4.381967 3.135048 6 7 8 9 10 6 C 0.000000 7 C 1.392143 0.000000 8 C 2.412268 1.403024 0.000000 9 C 2.793121 2.429719 1.395352 0.000000 10 H 3.429222 3.908461 3.414840 2.165373 0.000000 11 H 2.158757 1.088356 2.165373 3.414840 4.996795 12 H 3.397677 2.158820 1.089455 2.157241 4.312604 13 H 3.882545 3.415718 2.157241 1.089455 2.486753 14 C 2.456374 3.754120 4.279813 3.817845 2.810672 15 H 3.135047 4.381965 4.840551 4.286552 3.054330 16 H 3.297050 4.493699 4.827779 4.151803 2.733945 17 C 1.491560 2.555942 3.817845 4.279813 4.614759 18 H 2.165633 2.815214 4.151803 4.827777 5.404737 19 H 2.163327 2.997035 4.286552 4.840552 5.237946 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312604 2.484516 0.000000 14 C 4.614759 5.368753 4.707724 0.000000 15 H 5.237943 5.915029 5.097481 1.109119 0.000000 16 H 5.404739 5.897439 4.896100 1.108630 1.749104 17 C 2.810672 4.707724 5.368753 2.680943 3.308355 18 H 2.733947 4.896100 5.897437 3.590477 4.338567 19 H 3.054328 5.097481 5.915031 3.308355 3.623750 16 17 18 19 16 H 0.000000 17 C 3.590477 0.000000 18 H 4.350135 1.108630 0.000000 19 H 4.338567 1.109119 1.749104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169305 0.6852089 0.6090907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4930317903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100004357390 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 16 -0.000239221 -0.000000051 0.000102669 2 8 0.000701799 0.000000521 -0.000803910 3 8 -0.001235736 0.000000344 -0.000248312 4 6 0.000094432 0.000024247 -0.000087824 5 6 0.000075307 -0.000007816 0.000361562 6 6 0.000075315 0.000007248 0.000361529 7 6 0.000094423 -0.000024133 -0.000087810 8 6 0.000107857 0.000010323 -0.000575724 9 6 0.000107861 -0.000009469 -0.000575766 10 1 0.000007552 0.000002125 -0.000007883 11 1 0.000007552 -0.000002115 -0.000007878 12 1 0.000000236 -0.000003435 -0.000082014 13 1 0.000000236 0.000003561 -0.000082019 14 6 0.000074647 -0.000050218 0.000690372 15 1 0.000013166 -0.000035870 0.000097521 16 1 0.000013375 0.000043246 0.000078775 17 6 0.000074660 0.000049139 0.000690436 18 1 0.000013363 -0.000043364 0.000078706 19 1 0.000013175 0.000035717 0.000097570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235736 RMS 0.000290510 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014261099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 16.60554 # 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 16 0 -1.735294 0.000064 0.153887 2 8 0 -2.830255 0.000899 -0.791042 3 8 0 -2.033130 -0.000984 1.568465 4 6 0 1.931432 -1.410056 -0.150622 5 6 0 0.729047 -0.710245 -0.203899 6 6 0 0.729196 0.710403 -0.202816 7 6 0 1.931726 1.409881 -0.148475 8 6 0 3.138658 0.697430 -0.084736 9 6 0 3.138513 -0.697955 -0.085798 10 1 0 1.937303 -2.498402 -0.149983 11 1 0 1.937825 2.498223 -0.146178 12 1 0 4.080751 1.241876 -0.030432 13 1 0 4.080492 -1.242680 -0.032323 14 6 0 -0.622461 -1.340971 -0.214672 15 1 0 -0.843811 -1.820396 -1.190112 16 1 0 -0.698234 -2.170014 0.517602 17 6 0 -0.622180 1.341427 -0.212626 18 1 0 -0.697780 2.169367 0.520912 19 1 0 -0.843431 1.822386 -1.187333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446316 0.000000 3 O 1.445593 2.490519 0.000000 4 C 3.940309 5.007453 4.545161 0.000000 5 C 2.589503 3.676832 3.357670 1.392229 0.000000 6 C 2.589503 3.676832 3.357670 2.438123 1.420648 7 C 3.940310 5.007453 4.545163 2.819938 2.438123 8 C 4.929368 6.050781 5.474326 2.429657 2.793201 9 C 4.929368 6.050781 5.474325 1.402973 2.412389 10 H 4.452262 5.420984 4.995447 1.088362 2.158772 11 H 4.452262 5.420983 4.995450 3.908287 3.429102 12 H 5.949996 7.062617 6.440552 3.415665 3.882626 13 H 5.949995 7.062617 6.440551 2.158812 3.397809 14 C 1.781182 2.647107 2.639153 2.555629 1.491478 15 H 2.432108 2.724395 3.512048 2.991804 2.163085 16 H 2.432493 3.312239 2.755168 2.817659 2.165322 17 C 1.781182 2.647106 2.639153 3.754390 2.456675 18 H 2.432493 3.312239 2.755168 4.491769 3.294443 19 H 2.432107 2.724395 3.512048 4.384440 3.139116 6 7 8 9 10 6 C 0.000000 7 C 1.392229 0.000000 8 C 2.412389 1.402973 0.000000 9 C 2.793201 2.429657 1.395386 0.000000 10 H 3.429102 3.908287 3.414799 2.165325 0.000000 11 H 2.158772 1.088362 2.165325 3.414799 4.996627 12 H 3.397809 2.158812 1.089454 2.157273 4.312580 13 H 3.882626 3.415665 2.157273 1.089454 2.486753 14 C 2.456675 3.754390 4.279951 3.817722 2.810021 15 H 3.139115 4.384439 4.839562 4.282322 3.045678 16 H 3.294444 4.491770 4.827710 4.153513 2.738533 17 C 1.491478 2.555629 3.817722 4.279951 4.615102 18 H 2.165322 2.817659 4.153513 4.827709 5.402021 19 H 2.163085 2.991803 4.282322 4.839563 5.241926 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312580 2.484557 0.000000 14 C 4.615102 5.368915 4.707513 0.000000 15 H 5.241924 5.913855 5.091462 1.109201 0.000000 16 H 5.402023 5.897460 4.898835 1.108728 1.749204 17 C 2.810021 4.707512 5.368915 2.682400 3.316885 18 H 2.738534 4.898835 5.897459 3.587372 4.343632 19 H 3.045677 5.091462 5.913856 3.316885 3.642783 16 17 18 19 16 H 0.000000 17 C 3.587372 0.000000 18 H 4.339382 1.108728 0.000000 19 H 4.343632 1.109201 1.749204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179005 0.6843956 0.6083019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4462048231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100151966692 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 16 -0.000220609 -0.000000051 0.000097480 2 8 0.000682508 0.000000488 -0.000752363 3 8 -0.001165135 0.000000334 -0.000251348 4 6 0.000085660 0.000023735 -0.000084002 5 6 0.000070966 -0.000008189 0.000341522 6 6 0.000070964 0.000007648 0.000341542 7 6 0.000085655 -0.000023625 -0.000084005 8 6 0.000094225 0.000010183 -0.000545146 9 6 0.000094226 -0.000009372 -0.000545183 10 1 0.000006836 0.000002085 -0.000007526 11 1 0.000006835 -0.000002075 -0.000007524 12 1 -0.000001172 -0.000003414 -0.000077555 13 1 -0.000001173 0.000003533 -0.000077553 14 6 0.000069797 -0.000046755 0.000657452 15 1 0.000012571 -0.000033132 0.000094548 16 1 0.000012737 0.000042775 0.000073816 17 6 0.000069805 0.000045734 0.000657504 18 1 0.000012727 -0.000042887 0.000073749 19 1 0.000012578 0.000032984 0.000094594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165135 RMS 0.000275382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015179226 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 16.84981 # 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 16 0 -1.736494 0.000064 0.154470 2 8 0 -2.821484 0.000907 -0.801968 3 8 0 -2.049279 -0.000980 1.565863 4 6 0 1.932898 -1.409969 -0.152176 5 6 0 0.730079 -0.710188 -0.197654 6 6 0 0.730228 0.710336 -0.196571 7 6 0 1.933193 1.409795 -0.150029 8 6 0 3.140547 0.697453 -0.094704 9 6 0 3.140401 -0.697964 -0.095766 10 1 0 1.938723 -2.498321 -0.151642 11 1 0 1.939245 2.498144 -0.147837 12 1 0 4.082999 1.241908 -0.047165 13 1 0 4.082740 -1.242687 -0.049056 14 6 0 -0.621016 -1.341685 -0.202601 15 1 0 -0.841918 -1.829923 -1.173851 16 1 0 -0.695637 -2.164511 0.536911 17 6 0 -0.620735 1.342122 -0.200554 18 1 0 -0.695185 2.163835 0.540212 19 1 0 -0.841536 1.831887 -1.171059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446367 0.000000 3 O 1.445637 2.490568 0.000000 4 C 3.942926 5.001695 4.560115 0.000000 5 C 2.590836 3.672118 3.367165 1.392313 0.000000 6 C 2.590836 3.672118 3.367166 2.438048 1.420524 7 C 3.942926 5.001694 4.560116 2.819765 2.438048 8 C 4.932947 6.044106 5.493595 2.429598 2.793279 9 C 4.932947 6.044106 5.493595 1.402924 2.412505 10 H 4.454532 5.415592 5.009062 1.088368 2.158786 11 H 4.454532 5.415591 5.009064 3.908120 3.428987 12 H 5.953934 7.055615 6.461538 3.415613 3.882705 13 H 5.953934 7.055615 6.461537 2.158804 3.397936 14 C 1.781034 2.646480 2.639108 2.555324 1.491399 15 H 2.431780 2.721932 3.508388 2.986601 2.162856 16 H 2.432083 3.316754 2.751719 2.820173 2.165020 17 C 1.781034 2.646479 2.639108 3.754649 2.456966 18 H 2.432083 3.316754 2.751719 4.489799 3.291782 19 H 2.431780 2.721932 3.508388 4.386939 3.143189 6 7 8 9 10 6 C 0.000000 7 C 1.392313 0.000000 8 C 2.412505 1.402924 0.000000 9 C 2.793279 2.429598 1.395418 0.000000 10 H 3.428987 3.908120 3.414761 2.165279 0.000000 11 H 2.158786 1.088368 2.165279 3.414761 4.996466 12 H 3.397936 2.158804 1.089453 2.157303 4.312556 13 H 3.882705 3.415613 2.157303 1.089453 2.486754 14 C 2.456966 3.754649 4.280079 3.817597 2.809389 15 H 3.143188 4.386938 4.838617 4.278138 3.037044 16 H 3.291782 4.489800 4.827638 4.155265 2.743245 17 C 1.491399 2.555324 3.817597 4.280079 4.615433 18 H 2.165020 2.820173 4.155265 4.827637 5.399243 19 H 2.162856 2.986601 4.278138 4.838618 5.245927 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.312556 2.484596 0.000000 14 C 4.615433 5.369066 4.707302 0.000000 15 H 5.245926 5.912730 5.085495 1.109280 0.000000 16 H 5.399244 5.897474 4.901632 1.108823 1.749302 17 C 2.809389 4.707302 5.369066 2.683808 3.325372 18 H 2.743245 4.901632 5.897473 3.584123 4.348522 19 H 3.037042 5.085495 5.912731 3.325372 3.661811 16 17 18 19 16 H 0.000000 17 C 3.584124 0.000000 18 H 4.328347 1.108823 0.000000 19 H 4.348522 1.109280 1.749302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188153 0.6836196 0.6075494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4014919475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100291822754 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 16 -0.000203071 -0.000000049 0.000092356 2 8 0.000662204 0.000000455 -0.000702239 3 8 -0.001096126 0.000000323 -0.000253286 4 6 0.000077369 0.000023243 -0.000080157 5 6 0.000066759 -0.000008552 0.000322053 6 6 0.000066759 0.000008044 0.000322075 7 6 0.000077364 -0.000023138 -0.000080169 8 6 0.000081510 0.000010039 -0.000515221 9 6 0.000081511 -0.000009271 -0.000515252 10 1 0.000006161 0.000002045 -0.000007166 11 1 0.000006160 -0.000002036 -0.000007166 12 1 -0.000002479 -0.000003395 -0.000073192 13 1 -0.000002479 0.000003507 -0.000073188 14 6 0.000065069 -0.000043414 0.000624821 15 1 0.000012005 -0.000030414 0.000091545 16 1 0.000012102 0.000042246 0.000068896 17 6 0.000065077 0.000042445 0.000624873 18 1 0.000012093 -0.000042351 0.000068830 19 1 0.000012011 0.000030272 0.000091588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096126 RMS 0.000260569 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016178732 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 17.09408 # 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 16 0 -1.737635 0.000063 0.155052 2 8 0 -2.812520 0.000914 -0.812799 3 8 0 -2.065352 -0.000976 1.563099 4 6 0 1.934292 -1.409884 -0.153742 5 6 0 0.731093 -0.710132 -0.191430 6 6 0 0.731241 0.710271 -0.190348 7 6 0 1.934586 1.409713 -0.151594 8 6 0 3.142301 0.697477 -0.104657 9 6 0 3.142156 -0.697973 -0.105719 10 1 0 1.940071 -2.498242 -0.153312 11 1 0 1.940593 2.498068 -0.149506 12 1 0 4.085064 1.241939 -0.063859 13 1 0 4.084804 -1.242693 -0.065752 14 6 0 -0.619580 -1.342373 -0.190483 15 1 0 -0.840060 -1.839442 -1.157426 16 1 0 -0.693040 -2.158867 0.556267 17 6 0 -0.619299 1.342791 -0.188436 18 1 0 -0.692589 2.158161 0.559559 19 1 0 -0.839676 1.841381 -1.154619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446414 0.000000 3 O 1.445682 2.490613 0.000000 4 C 3.945422 4.995691 4.574900 0.000000 5 C 2.592112 3.667271 3.376592 1.392394 0.000000 6 C 2.592112 3.667271 3.376593 2.437976 1.420404 7 C 3.945422 4.995691 4.574901 2.819598 2.437976 8 C 4.936357 6.037099 5.512613 2.429541 2.793353 9 C 4.936357 6.037099 5.512612 1.402876 2.412617 10 H 4.456697 5.409975 5.022531 1.088373 2.158800 11 H 4.456697 5.409974 5.022532 3.907960 3.428877 12 H 5.957684 7.048242 6.482240 3.415562 3.882780 13 H 5.957684 7.048242 6.482240 2.158796 3.398058 14 C 1.780893 2.645881 2.639063 2.555028 1.491323 15 H 2.431464 2.719609 3.504647 2.981431 2.162640 16 H 2.431693 3.321323 2.748352 2.822758 2.164726 17 C 1.780893 2.645880 2.639063 3.754897 2.457247 18 H 2.431693 3.321323 2.748353 4.487789 3.289067 19 H 2.431464 2.719609 3.504647 4.389462 3.147263 6 7 8 9 10 6 C 0.000000 7 C 1.392394 0.000000 8 C 2.412617 1.402876 0.000000 9 C 2.793353 2.429541 1.395450 0.000000 10 H 3.428877 3.907960 3.414725 2.165235 0.000000 11 H 2.158800 1.088373 2.165235 3.414725 4.996311 12 H 3.398058 2.158796 1.089451 2.157333 4.312534 13 H 3.882780 3.415562 2.157333 1.089451 2.486755 14 C 2.457247 3.754897 4.280199 3.817472 2.808777 15 H 3.147263 4.389461 4.837715 4.274001 3.028431 16 H 3.289067 4.487789 4.827563 4.157062 2.748082 17 C 1.491323 2.555028 3.817472 4.280199 4.615750 18 H 2.164726 2.822758 4.157062 4.827563 5.396404 19 H 2.162640 2.981431 4.274001 4.837716 5.249947 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.312534 2.484633 0.000000 14 C 4.615750 5.369206 4.707092 0.000000 15 H 5.249945 5.911653 5.079582 1.109355 0.000000 16 H 5.396404 5.897484 4.904496 1.108916 1.749397 17 C 2.808777 4.707092 5.369206 2.685165 3.333809 18 H 2.748083 4.904496 5.897483 3.580730 4.353230 19 H 3.028430 5.079582 5.911654 3.333810 3.680824 16 17 18 19 16 H 0.000000 17 C 3.580730 0.000000 18 H 4.317029 1.108916 0.000000 19 H 4.353230 1.109355 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196765 0.6828810 0.6068329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3588917304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100424072909 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 16 -0.000186596 -0.000000047 0.000087308 2 8 0.000640943 0.000000423 -0.000653499 3 8 -0.001028682 0.000000313 -0.000254169 4 6 0.000069551 0.000022774 -0.000076286 5 6 0.000062697 -0.000008908 0.000303105 6 6 0.000062697 0.000008430 0.000303126 7 6 0.000069547 -0.000022672 -0.000076304 8 6 0.000069682 0.000009893 -0.000485922 9 6 0.000069681 -0.000009167 -0.000485949 10 1 0.000005526 0.000002008 -0.000006806 11 1 0.000005526 -0.000001999 -0.000006807 12 1 -0.000003686 -0.000003375 -0.000068928 13 1 -0.000003686 0.000003482 -0.000068924 14 6 0.000060460 -0.000040196 0.000592483 15 1 0.000011467 -0.000027720 0.000088514 16 1 0.000011471 0.000041659 0.000064017 17 6 0.000060468 0.000039278 0.000592533 18 1 0.000011462 -0.000041757 0.000063953 19 1 0.000011472 0.000027582 0.000088553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028682 RMS 0.000246060 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017273569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 17.33836 # 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 16 0 -1.738718 0.000063 0.155631 2 8 0 -2.803363 0.000921 -0.823534 3 8 0 -2.081344 -0.000972 1.560172 4 6 0 1.935611 -1.409804 -0.155318 5 6 0 0.732087 -0.710080 -0.185228 6 6 0 0.732235 0.710208 -0.184145 7 6 0 1.935906 1.409635 -0.153170 8 6 0 3.143922 0.697499 -0.114595 9 6 0 3.143777 -0.697981 -0.115658 10 1 0 1.941346 -2.498167 -0.154990 11 1 0 1.941867 2.497995 -0.151184 12 1 0 4.086946 1.241969 -0.080516 13 1 0 4.086686 -1.242699 -0.082409 14 6 0 -0.618153 -1.343035 -0.178321 15 1 0 -0.838237 -1.848948 -1.140838 16 1 0 -0.690445 -2.153081 0.575663 17 6 0 -0.617872 1.343434 -0.176272 18 1 0 -0.689995 2.152345 0.578946 19 1 0 -0.837851 1.850861 -1.138017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446456 0.000000 3 O 1.445727 2.490656 0.000000 4 C 3.947798 4.989442 4.589514 0.000000 5 C 2.593331 3.662290 3.385949 1.392472 0.000000 6 C 2.593331 3.662290 3.385949 2.437908 1.420288 7 C 3.947798 4.989442 4.589515 2.819439 2.437908 8 C 4.939597 6.029762 5.531376 2.429486 2.793424 9 C 4.939597 6.029762 5.531375 1.402829 2.412723 10 H 4.458756 5.404133 5.035851 1.088378 2.158814 11 H 4.458756 5.404133 5.035852 3.907806 3.428771 12 H 5.961246 7.040500 6.502658 3.415514 3.882851 13 H 5.961246 7.040500 6.502657 2.158787 3.398174 14 C 1.780759 2.645309 2.639018 2.554740 1.491251 15 H 2.431161 2.717429 3.500826 2.976295 2.162437 16 H 2.431323 3.325944 2.745074 2.825414 2.164441 17 C 1.780759 2.645309 2.639018 3.755135 2.457517 18 H 2.431323 3.325944 2.745074 4.485739 3.286298 19 H 2.431161 2.717429 3.500826 4.392007 3.151338 6 7 8 9 10 6 C 0.000000 7 C 1.392472 0.000000 8 C 2.412723 1.402829 0.000000 9 C 2.793424 2.429486 1.395480 0.000000 10 H 3.428771 3.907806 3.414690 2.165192 0.000000 11 H 2.158814 1.088378 2.165192 3.414690 4.996163 12 H 3.398174 2.158787 1.089450 2.157361 4.312512 13 H 3.882851 3.415514 2.157361 1.089450 2.486756 14 C 2.457517 3.755135 4.280310 3.817347 2.808186 15 H 3.151338 4.392007 4.836855 4.269913 3.019845 16 H 3.286298 4.485740 4.827488 4.158906 2.753045 17 C 1.491251 2.554740 3.817347 4.280310 4.616053 18 H 2.164441 2.825414 4.158906 4.827487 5.393503 19 H 2.162437 2.976295 4.269913 4.836856 5.253982 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.312512 2.484668 0.000000 14 C 4.616053 5.369335 4.706886 0.000000 15 H 5.253981 5.910624 5.073724 1.109426 0.000000 16 H 5.393504 5.897491 4.907426 1.109005 1.749490 17 C 2.808186 4.706886 5.369335 2.686470 3.342193 18 H 2.753046 4.907426 5.897490 3.577191 4.357750 19 H 3.019844 5.073724 5.910625 3.342193 3.699811 16 17 18 19 16 H 0.000000 17 C 3.577191 0.000000 18 H 4.305427 1.109005 0.000000 19 H 4.357750 1.109426 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204856 0.6821795 0.6061525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3184032881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100548859210 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 16 -0.000171149 -0.000000044 0.000082334 2 8 0.000618757 0.000000395 -0.000606113 3 8 -0.000962777 0.000000298 -0.000254022 4 6 0.000062178 0.000022327 -0.000072388 5 6 0.000058787 -0.000009273 0.000284652 6 6 0.000058788 0.000008825 0.000284675 7 6 0.000062174 -0.000022230 -0.000072420 8 6 0.000058720 0.000009729 -0.000457230 9 6 0.000058718 -0.000009045 -0.000457244 10 1 0.000004931 0.000001972 -0.000006444 11 1 0.000004931 -0.000001963 -0.000006449 12 1 -0.000004798 -0.000003357 -0.000064763 13 1 -0.000004798 0.000003458 -0.000064756 14 6 0.000055966 -0.000037101 0.000560437 15 1 0.000010956 -0.000025052 0.000085454 16 1 0.000010844 0.000041012 0.000059181 17 6 0.000055973 0.000036233 0.000560486 18 1 0.000010837 -0.000041105 0.000059120 19 1 0.000010960 0.000024922 0.000085491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962777 RMS 0.000231843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018485062 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 17.58263 # 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 16 0 -1.739742 0.000063 0.156208 2 8 0 -2.794016 0.000928 -0.834170 3 8 0 -2.097253 -0.000968 1.557082 4 6 0 1.936856 -1.409727 -0.156905 5 6 0 0.733062 -0.710029 -0.179045 6 6 0 0.733210 0.710148 -0.177962 7 6 0 1.937151 1.409560 -0.154757 8 6 0 3.145410 0.697522 -0.124519 9 6 0 3.145264 -0.697988 -0.125582 10 1 0 1.942547 -2.498095 -0.156676 11 1 0 1.943069 2.497926 -0.152870 12 1 0 4.088646 1.241998 -0.097136 13 1 0 4.088386 -1.242703 -0.099029 14 6 0 -0.616736 -1.343669 -0.166115 15 1 0 -0.836448 -1.858437 -1.124091 16 1 0 -0.687852 -2.147154 0.595093 17 6 0 -0.616455 1.344050 -0.164066 18 1 0 -0.687403 2.146387 0.598367 19 1 0 -0.836059 1.860324 -1.121255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446494 0.000000 3 O 1.445774 2.490696 0.000000 4 C 3.950053 4.982950 4.603954 0.000000 5 C 2.594491 3.657175 3.395230 1.392547 0.000000 6 C 2.594491 3.657175 3.395231 2.437843 1.420178 7 C 3.950053 4.982949 4.603955 2.819288 2.437843 8 C 4.942668 6.022095 5.549882 2.429434 2.793492 9 C 4.942668 6.022095 5.549882 1.402784 2.412825 10 H 4.460710 5.398068 5.049019 1.088383 2.158827 11 H 4.460711 5.398068 5.049020 3.907660 3.428670 12 H 5.964620 7.032390 6.522787 3.415467 3.882919 13 H 5.964620 7.032390 6.522787 2.158779 3.398286 14 C 1.780632 2.644766 2.638974 2.554463 1.491181 15 H 2.430869 2.715394 3.496928 2.971196 2.162247 16 H 2.430973 3.330612 2.741888 2.828143 2.164166 17 C 1.780632 2.644765 2.638974 3.755361 2.457776 18 H 2.430973 3.330612 2.741888 4.483651 3.283475 19 H 2.430869 2.715394 3.496928 4.394572 3.155411 6 7 8 9 10 6 C 0.000000 7 C 1.392547 0.000000 8 C 2.412825 1.402784 0.000000 9 C 2.793492 2.429434 1.395510 0.000000 10 H 3.428670 3.907660 3.414657 2.165152 0.000000 11 H 2.158827 1.088383 2.165152 3.414657 4.996022 12 H 3.398286 2.158779 1.089449 2.157389 4.312492 13 H 3.882919 3.415467 2.157389 1.089449 2.486757 14 C 2.457776 3.755361 4.280413 3.817223 2.807618 15 H 3.155410 4.394572 4.836037 4.265875 3.011289 16 H 3.283475 4.483651 4.827413 4.160797 2.758136 17 C 1.491181 2.554463 3.817223 4.280413 4.616343 18 H 2.164166 2.828143 4.160797 4.827413 5.390542 19 H 2.162247 2.971195 4.265875 4.836038 5.258030 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.312492 2.484702 0.000000 14 C 4.616343 5.369456 4.706684 0.000000 15 H 5.258029 5.909643 5.067926 1.109493 0.000000 16 H 5.390543 5.897497 4.910426 1.109092 1.749580 17 C 2.807618 4.706684 5.369456 2.687719 3.350517 18 H 2.758136 4.910426 5.897496 3.573503 4.362074 19 H 3.011288 5.067925 5.909644 3.350517 3.718762 16 17 18 19 16 H 0.000000 17 C 3.573503 0.000000 18 H 4.293543 1.109092 0.000000 19 H 4.362075 1.109493 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212438 0.6815152 0.6055079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2800259181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100666318168 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 16 -0.000156702 -0.000000044 0.000077446 2 8 0.000595657 0.000000361 -0.000560080 3 8 -0.000898385 0.000000294 -0.000252837 4 6 0.000055313 0.000021905 -0.000068482 5 6 0.000054998 -0.000009575 0.000266678 6 6 0.000055001 0.000009157 0.000266694 7 6 0.000055308 -0.000021812 -0.000068504 8 6 0.000048561 0.000009617 -0.000429113 9 6 0.000048560 -0.000008974 -0.000429141 10 1 0.000004376 0.000001938 -0.000006088 11 1 0.000004375 -0.000001930 -0.000006085 12 1 -0.000005818 -0.000003340 -0.000060685 13 1 -0.000005817 0.000003434 -0.000060683 14 6 0.000051595 -0.000034149 0.000528675 15 1 0.000010467 -0.000022415 0.000082364 16 1 0.000010223 0.000040309 0.000054396 17 6 0.000051602 0.000033333 0.000528723 18 1 0.000010213 -0.000040391 0.000054329 19 1 0.000010473 0.000022282 0.000082394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898385 RMS 0.000217908 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019812612 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 17.82690 # 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 16 0 -1.740706 0.000062 0.156783 2 8 0 -2.784478 0.000935 -0.844707 3 8 0 -2.113077 -0.000964 1.553829 4 6 0 1.938027 -1.409654 -0.158500 5 6 0 0.734017 -0.709982 -0.172880 6 6 0 0.734165 0.710091 -0.171798 7 6 0 1.938321 1.409489 -0.156352 8 6 0 3.146764 0.697544 -0.134429 9 6 0 3.146619 -0.697995 -0.135492 10 1 0 1.943674 -2.498027 -0.158371 11 1 0 1.944196 2.497860 -0.154564 12 1 0 4.090165 1.242027 -0.113720 13 1 0 4.089906 -1.242706 -0.115613 14 6 0 -0.615329 -1.344275 -0.153869 15 1 0 -0.834691 -1.867902 -1.107185 16 1 0 -0.685263 -2.141085 0.614552 17 6 0 -0.615048 1.344637 -0.151819 18 1 0 -0.684815 2.140289 0.617816 19 1 0 -0.834300 1.869762 -1.104336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446528 0.000000 3 O 1.445821 2.490734 0.000000 4 C 3.952187 4.976213 4.618216 0.000000 5 C 2.595592 3.651926 3.404434 1.392619 0.000000 6 C 2.595592 3.651926 3.404435 2.437781 1.420073 7 C 3.952187 4.976213 4.618217 2.819144 2.437781 8 C 4.945569 6.014100 5.568129 2.429384 2.793556 9 C 4.945569 6.014100 5.568128 1.402741 2.412921 10 H 4.462559 5.391780 5.062033 1.088388 2.158839 11 H 4.462559 5.391780 5.062034 3.907520 3.428573 12 H 5.967806 7.023915 6.542626 3.415423 3.882984 13 H 5.967806 7.023915 6.542626 2.158771 3.398391 14 C 1.780512 2.644249 2.638933 2.554197 1.491115 15 H 2.430591 2.713507 3.492954 2.966135 2.162071 16 H 2.430643 3.335325 2.738798 2.830945 2.163900 17 C 1.780512 2.644249 2.638933 3.755576 2.458023 18 H 2.430643 3.335325 2.738798 4.481525 3.280599 19 H 2.430591 2.713507 3.492954 4.397155 3.159479 6 7 8 9 10 6 C 0.000000 7 C 1.392619 0.000000 8 C 2.412921 1.402741 0.000000 9 C 2.793556 2.429384 1.395539 0.000000 10 H 3.428573 3.907520 3.414626 2.165113 0.000000 11 H 2.158839 1.088388 2.165113 3.414626 4.995888 12 H 3.398391 2.158771 1.089448 2.157415 4.312473 13 H 3.882984 3.415423 2.157415 1.089448 2.486759 14 C 2.458023 3.755577 4.280508 3.817102 2.807073 15 H 3.159479 4.397155 4.835261 4.261888 3.002768 16 H 3.280599 4.481525 4.827341 4.162738 2.763354 17 C 1.491115 2.554197 3.817102 4.280508 4.616619 18 H 2.163900 2.830945 4.162738 4.827340 5.387522 19 H 2.162071 2.966135 4.261888 4.835261 5.262089 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.312473 2.484733 0.000000 14 C 4.616619 5.369567 4.706487 0.000000 15 H 5.262088 5.908709 5.062187 1.109557 0.000000 16 H 5.387523 5.897503 4.913498 1.109174 1.749667 17 C 2.807073 4.706487 5.369567 2.688913 3.358775 18 H 2.763354 4.913498 5.897502 3.569666 4.366198 19 H 3.002768 5.062187 5.908709 3.358776 3.737666 16 17 18 19 16 H 0.000000 17 C 3.569666 0.000000 18 H 4.281376 1.109174 0.000000 19 H 4.366198 1.109557 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219525 0.6808878 0.6048992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2437577389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000152 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100776580546 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 16 -0.000143217 -0.000000039 0.000072631 2 8 0.000571678 0.000000330 -0.000515351 3 8 -0.000835476 0.000000280 -0.000250652 4 6 0.000048886 0.000021500 -0.000064554 5 6 0.000051358 -0.000009875 0.000249144 6 6 0.000051359 0.000009480 0.000249172 7 6 0.000048883 -0.000021411 -0.000064587 8 6 0.000039210 0.000009494 -0.000401569 9 6 0.000039209 -0.000008891 -0.000401578 10 1 0.000003856 0.000001906 -0.000005726 11 1 0.000003856 -0.000001898 -0.000005732 12 1 -0.000006747 -0.000003324 -0.000056703 13 1 -0.000006748 0.000003413 -0.000056693 14 6 0.000047337 -0.000031338 0.000497199 15 1 0.000010005 -0.000019800 0.000079240 16 1 0.000009604 0.000039543 0.000049651 17 6 0.000047342 0.000030567 0.000497241 18 1 0.000009597 -0.000039623 0.000049597 19 1 0.000010008 0.000019685 0.000079270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835476 RMS 0.000204242 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021286394 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.07118 # 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 16 0 -1.741612 0.000062 0.157355 2 8 0 -2.774753 0.000942 -0.855141 3 8 0 -2.128811 -0.000960 1.550413 4 6 0 1.939123 -1.409585 -0.160104 5 6 0 0.734952 -0.709936 -0.166733 6 6 0 0.735100 0.710036 -0.165651 7 6 0 1.939417 1.409422 -0.157956 8 6 0 3.147986 0.697565 -0.144324 9 6 0 3.147840 -0.698001 -0.145387 10 1 0 1.944728 -2.497963 -0.160071 11 1 0 1.945249 2.497797 -0.156265 12 1 0 4.091505 1.242054 -0.130268 13 1 0 4.091245 -1.242708 -0.132161 14 6 0 -0.613932 -1.344852 -0.141584 15 1 0 -0.832965 -1.877339 -1.090126 16 1 0 -0.682679 -2.134877 0.634031 17 6 0 -0.613651 1.345194 -0.139534 18 1 0 -0.682233 2.134050 0.637286 19 1 0 -0.832573 1.879173 -1.087262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446557 0.000000 3 O 1.445868 2.490770 0.000000 4 C 3.954199 4.969234 4.632298 0.000000 5 C 2.596632 3.646543 3.413558 1.392688 0.000000 6 C 2.596633 3.646543 3.413558 2.437723 1.419973 7 C 3.954200 4.969233 4.632298 2.819007 2.437723 8 C 4.948302 6.005778 5.586113 2.429337 2.793617 9 C 4.948302 6.005779 5.586113 1.402699 2.413012 10 H 4.464301 5.385270 5.074889 1.088392 2.158851 11 H 4.464301 5.385270 5.074890 3.907389 3.428482 12 H 5.970806 7.015076 6.562172 3.415381 3.883046 13 H 5.970806 7.015076 6.562172 2.158763 3.398492 14 C 1.780399 2.643760 2.638894 2.553943 1.491053 15 H 2.430325 2.711770 3.488905 2.961116 2.161908 16 H 2.430334 3.340079 2.735810 2.833821 2.163644 17 C 1.780399 2.643760 2.638894 3.755780 2.458258 18 H 2.430334 3.340079 2.735810 4.479362 3.277669 19 H 2.430325 2.711769 3.488905 4.399755 3.163541 6 7 8 9 10 6 C 0.000000 7 C 1.392688 0.000000 8 C 2.413012 1.402699 0.000000 9 C 2.793617 2.429337 1.395567 0.000000 10 H 3.428482 3.907389 3.414597 2.165076 0.000000 11 H 2.158851 1.088392 2.165076 3.414597 4.995761 12 H 3.398492 2.158763 1.089447 2.157440 4.312454 13 H 3.883046 3.415381 2.157440 1.089447 2.486761 14 C 2.458258 3.755780 4.280596 3.816983 2.806554 15 H 3.163541 4.399754 4.834526 4.257955 2.994287 16 H 3.277670 4.479362 4.827272 4.164730 2.768699 17 C 1.491053 2.553943 3.816983 4.280596 4.616880 18 H 2.163644 2.833821 4.164730 4.827272 5.384444 19 H 2.161908 2.961115 4.257955 4.834526 5.266156 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.312454 2.484763 0.000000 14 C 4.616880 5.369669 4.706296 0.000000 15 H 5.266155 5.907820 5.056511 1.109616 0.000000 16 H 5.384445 5.897512 4.916642 1.109254 1.749751 17 C 2.806554 4.706296 5.369669 2.690047 3.366963 18 H 2.768699 4.916642 5.897511 3.565678 4.370115 19 H 2.994286 5.056511 5.907821 3.366964 3.756513 16 17 18 19 16 H 0.000000 17 C 3.565678 0.000000 18 H 4.268928 1.109254 0.000000 19 H 4.370116 1.109616 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226131 0.6802973 0.6043262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2095975104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100879771115 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 16 -0.000130679 -0.000000042 0.000067896 2 8 0.000546852 0.000000301 -0.000471898 3 8 -0.000774011 0.000000276 -0.000247481 4 6 0.000042876 0.000021123 -0.000060621 5 6 0.000047871 -0.000010178 0.000232045 6 6 0.000047875 0.000009817 0.000232055 7 6 0.000042871 -0.000021038 -0.000060640 8 6 0.000030649 0.000009357 -0.000374542 9 6 0.000030649 -0.000008794 -0.000374577 10 1 0.000003374 0.000001876 -0.000005374 11 1 0.000003374 -0.000001869 -0.000005369 12 1 -0.000007594 -0.000003308 -0.000052796 13 1 -0.000007593 0.000003390 -0.000052798 14 6 0.000043187 -0.000028654 0.000465993 15 1 0.000009561 -0.000017234 0.000076091 16 1 0.000008994 0.000038723 0.000044968 17 6 0.000043194 0.000027936 0.000466033 18 1 0.000008984 -0.000038789 0.000044900 19 1 0.000009566 0.000017107 0.000076115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774011 RMS 0.000190835 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022933765 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.31545 # 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 16 0 -1.742459 0.000062 0.157923 2 8 0 -2.764840 0.000949 -0.865471 3 8 0 -2.144455 -0.000955 1.546834 4 6 0 1.940143 -1.409519 -0.161716 5 6 0 0.735866 -0.709894 -0.160603 6 6 0 0.736014 0.709984 -0.159521 7 6 0 1.940437 1.409359 -0.159567 8 6 0 3.149075 0.697585 -0.154205 9 6 0 3.148929 -0.698007 -0.155269 10 1 0 1.945707 -2.497901 -0.161778 11 1 0 1.946229 2.497739 -0.157970 12 1 0 4.092665 1.242080 -0.146782 13 1 0 4.092405 -1.242710 -0.148676 14 6 0 -0.612546 -1.345398 -0.129263 15 1 0 -0.831270 -1.886742 -1.072915 16 1 0 -0.680102 -2.128528 0.653526 17 6 0 -0.612265 1.345722 -0.127212 18 1 0 -0.679658 2.127671 0.656770 19 1 0 -0.830876 1.888549 -1.070037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446582 0.000000 3 O 1.445916 2.490803 0.000000 4 C 3.956090 4.962012 4.646196 0.000000 5 C 2.597613 3.641027 3.422599 1.392753 0.000000 6 C 2.597613 3.641027 3.422599 2.437668 1.419879 7 C 3.956090 4.962012 4.646196 2.818879 2.437668 8 C 4.950865 5.997132 5.603833 2.429292 2.793674 9 C 4.950865 5.997132 5.603833 1.402660 2.413098 10 H 4.465938 5.378540 5.087585 1.088397 2.158863 11 H 4.465938 5.378540 5.087585 3.907264 3.428395 12 H 5.973619 7.005876 6.581423 3.415340 3.883103 13 H 5.973619 7.005876 6.581423 2.158756 3.398587 14 C 1.780293 2.643298 2.638858 2.553701 1.490994 15 H 2.430073 2.710184 3.484785 2.956139 2.161758 16 H 2.430044 3.344870 2.732927 2.836772 2.163399 17 C 1.780293 2.643298 2.638858 3.755973 2.458481 18 H 2.430045 3.344870 2.732928 4.477163 3.274688 19 H 2.430073 2.710184 3.484785 4.402368 3.167594 6 7 8 9 10 6 C 0.000000 7 C 1.392753 0.000000 8 C 2.413098 1.402660 0.000000 9 C 2.793674 2.429292 1.395593 0.000000 10 H 3.428395 3.907264 3.414570 2.165042 0.000000 11 H 2.158863 1.088397 2.165042 3.414570 4.995642 12 H 3.398587 2.158756 1.089446 2.157463 4.312437 13 H 3.883103 3.415340 2.157463 1.089446 2.486763 14 C 2.458481 3.755973 4.280677 3.816869 2.806061 15 H 3.167595 4.402368 4.833831 4.254075 2.985848 16 H 3.274688 4.477163 4.827208 4.166775 2.774172 17 C 1.490994 2.553701 3.816869 4.280677 4.617126 18 H 2.163399 2.836772 4.166775 4.827208 5.381308 19 H 2.161758 2.956139 4.254075 4.833831 5.270227 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.312437 2.484791 0.000000 14 C 4.617126 5.369763 4.706112 0.000000 15 H 5.270227 5.906978 5.050898 1.109672 0.000000 16 H 5.381308 5.897524 4.919860 1.109330 1.749831 17 C 2.806061 4.706112 5.369764 2.691121 3.375076 18 H 2.774172 4.919860 5.897524 3.561539 4.373820 19 H 2.985848 5.050898 5.906978 3.375076 3.775292 16 17 18 19 16 H 0.000000 17 C 3.561539 0.000000 18 H 4.256200 1.109330 0.000000 19 H 4.373820 1.109672 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232267 0.6797436 0.6037888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1775450449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.100976008478 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 16 -0.000119014 -0.000000032 0.000063275 2 8 0.000521148 0.000000270 -0.000429729 3 8 -0.000713963 0.000000257 -0.000243335 4 6 0.000037379 0.000020766 -0.000056678 5 6 0.000044489 -0.000010401 0.000215333 6 6 0.000044491 0.000010061 0.000215358 7 6 0.000037378 -0.000020689 -0.000056706 8 6 0.000022798 0.000009298 -0.000348057 9 6 0.000022798 -0.000008772 -0.000348049 10 1 0.000002928 0.000001848 -0.000005011 11 1 0.000002928 -0.000001841 -0.000005020 12 1 -0.000008355 -0.000003294 -0.000048981 13 1 -0.000008356 0.000003372 -0.000048969 14 6 0.000039148 -0.000026129 0.000435052 15 1 0.000009140 -0.000014685 0.000072907 16 1 0.000008387 0.000037838 0.000040320 17 6 0.000039154 0.000025454 0.000435091 18 1 0.000008380 -0.000037903 0.000040271 19 1 0.000009141 0.000014582 0.000072929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713963 RMS 0.000177673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024785038 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.55972 # 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 16 0 -1.743248 0.000061 0.158489 2 8 0 -2.754743 0.000955 -0.875696 3 8 0 -2.160004 -0.000951 1.543091 4 6 0 1.941088 -1.409458 -0.163333 5 6 0 0.736759 -0.709854 -0.154489 6 6 0 0.736907 0.709935 -0.153407 7 6 0 1.941382 1.409299 -0.161185 8 6 0 3.150031 0.697605 -0.164072 9 6 0 3.149885 -0.698012 -0.165135 10 1 0 1.946612 -2.497844 -0.163488 11 1 0 1.947134 2.497684 -0.159682 12 1 0 4.093646 1.242106 -0.163263 13 1 0 4.093386 -1.242710 -0.165156 14 6 0 -0.611171 -1.345914 -0.116907 15 1 0 -0.829606 -1.896105 -1.055556 16 1 0 -0.677534 -2.122040 0.673028 17 6 0 -0.610889 1.346218 -0.114855 18 1 0 -0.677091 2.121153 0.676263 19 1 0 -0.829210 1.897886 -1.052663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446604 0.000000 3 O 1.445964 2.490833 0.000000 4 C 3.957858 4.954548 4.659907 0.000000 5 C 2.598532 3.635378 3.431553 1.392814 0.000000 6 C 2.598532 3.635378 3.431553 2.437617 1.419790 7 C 3.957858 4.954548 4.659907 2.818758 2.437617 8 C 4.953260 5.988162 5.621286 2.429250 2.793728 9 C 4.953260 5.988162 5.621286 1.402622 2.413179 10 H 4.467467 5.371590 5.100116 1.088401 2.158873 11 H 4.467467 5.371589 5.100117 3.907148 3.428314 12 H 5.976246 6.996316 6.600376 3.415303 3.883158 13 H 5.976246 6.996316 6.600376 2.158749 3.398676 14 C 1.780194 2.642862 2.638826 2.553471 1.490939 15 H 2.429834 2.708753 3.480595 2.951208 2.161622 16 H 2.429776 3.349694 2.730155 2.839798 2.163164 17 C 1.780194 2.642862 2.638827 3.756153 2.458691 18 H 2.429775 3.349694 2.730155 4.474929 3.271654 19 H 2.429834 2.708753 3.480594 4.404995 3.171637 6 7 8 9 10 6 C 0.000000 7 C 1.392814 0.000000 8 C 2.413179 1.402622 0.000000 9 C 2.793728 2.429250 1.395618 0.000000 10 H 3.428314 3.907148 3.414544 2.165009 0.000000 11 H 2.158873 1.088401 2.165009 3.414544 4.995529 12 H 3.398676 2.158749 1.089445 2.157486 4.312421 13 H 3.883158 3.415303 2.157486 1.089445 2.486765 14 C 2.458691 3.756153 4.280751 3.816758 2.805595 15 H 3.171637 4.404994 4.833176 4.250250 2.977458 16 H 3.271654 4.474929 4.827151 4.168874 2.779772 17 C 1.490939 2.553471 3.816758 4.280751 4.617358 18 H 2.163164 2.839799 4.168874 4.827151 5.378116 19 H 2.161622 2.951208 4.250250 4.833176 5.274302 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.312421 2.484817 0.000000 14 C 4.617358 5.369850 4.705936 0.000000 15 H 5.274301 5.906179 5.045353 1.109723 0.000000 16 H 5.378116 5.897543 4.923155 1.109402 1.749907 17 C 2.805595 4.705936 5.369850 2.692133 3.383108 18 H 2.779772 4.923155 5.897543 3.557248 4.377307 19 H 2.977458 5.045353 5.906180 3.383108 3.793993 16 17 18 19 16 H 0.000000 17 C 3.557248 0.000000 18 H 4.243194 1.109402 0.000000 19 H 4.377308 1.109723 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237945 0.6792266 0.6032870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1475967361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101065404811 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 16 -0.000108277 -0.000000040 0.000058751 2 8 0.000494664 0.000000243 -0.000388738 3 8 -0.000655273 0.000000260 -0.000238291 4 6 0.000032278 0.000020434 -0.000052737 5 6 0.000041266 -0.000010630 0.000199019 6 6 0.000041269 0.000010323 0.000199011 7 6 0.000032272 -0.000020360 -0.000052762 8 6 0.000015696 0.000009216 -0.000322012 9 6 0.000015695 -0.000008728 -0.000322048 10 1 0.000002516 0.000001821 -0.000004666 11 1 0.000002515 -0.000001815 -0.000004659 12 1 -0.000009041 -0.000003281 -0.000045230 13 1 -0.000009039 0.000003351 -0.000045233 14 6 0.000035200 -0.000023732 0.000404366 15 1 0.000008737 -0.000012194 0.000069694 16 1 0.000007791 0.000036900 0.000035742 17 6 0.000035208 0.000023110 0.000404404 18 1 0.000007781 -0.000036953 0.000035676 19 1 0.000008741 0.000012076 0.000069711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655273 RMS 0.000164747 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026894285 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 18.80400 # 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 16 0 -1.743977 0.000061 0.159051 2 8 0 -2.744462 0.000962 -0.885813 3 8 0 -2.175456 -0.000946 1.539186 4 6 0 1.941957 -1.409400 -0.164957 5 6 0 0.737630 -0.709817 -0.148389 6 6 0 0.737778 0.709889 -0.147306 7 6 0 1.942251 1.409244 -0.162808 8 6 0 3.150855 0.697624 -0.173923 9 6 0 3.150709 -0.698017 -0.174987 10 1 0 1.947443 -2.497790 -0.165204 11 1 0 1.947965 2.497632 -0.161396 12 1 0 4.094448 1.242130 -0.179711 13 1 0 4.094189 -1.242710 -0.181605 14 6 0 -0.609806 -1.346398 -0.104518 15 1 0 -0.827970 -1.905426 -1.038051 16 1 0 -0.674976 -2.115414 0.692534 17 6 0 -0.609525 1.346683 -0.102466 18 1 0 -0.674534 2.114497 0.695758 19 1 0 -0.827572 1.907178 -1.035145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446621 0.000000 3 O 1.446011 2.490862 0.000000 4 C 3.959504 4.946845 4.673429 0.000000 5 C 2.599389 3.629596 3.440419 1.392872 0.000000 6 C 2.599389 3.629596 3.440419 2.437569 1.419706 7 C 3.959504 4.946845 4.673429 2.818645 2.437569 8 C 4.955487 5.978870 5.638470 2.429211 2.793779 9 C 4.955487 5.978870 5.638470 1.402587 2.413255 10 H 4.468891 5.364421 5.112483 1.088404 2.158883 11 H 4.468891 5.364421 5.112482 3.907039 3.428238 12 H 5.978687 6.986399 6.619029 3.415267 3.883208 13 H 5.978688 6.986399 6.619029 2.158742 3.398759 14 C 1.780102 2.642452 2.638800 2.553256 1.490887 15 H 2.429610 2.707477 3.476336 2.946324 2.161500 16 H 2.429527 3.354549 2.727496 2.842900 2.162940 17 C 1.780102 2.642452 2.638800 3.756322 2.458887 18 H 2.429527 3.354549 2.727496 4.472662 3.268569 19 H 2.429609 2.707477 3.476337 4.407630 3.175667 6 7 8 9 10 6 C 0.000000 7 C 1.392872 0.000000 8 C 2.413255 1.402587 0.000000 9 C 2.793779 2.429211 1.395641 0.000000 10 H 3.428238 3.907039 3.414521 2.164978 0.000000 11 H 2.158883 1.088404 2.164978 3.414521 4.995424 12 H 3.398759 2.158742 1.089444 2.157507 4.312406 13 H 3.883208 3.415267 2.157507 1.089444 2.486767 14 C 2.458887 3.756322 4.280819 3.816653 2.805158 15 H 3.175667 4.407631 4.832560 4.246481 2.969120 16 H 3.268569 4.472662 4.827102 4.171028 2.785499 17 C 1.490887 2.553256 3.816653 4.280819 4.617574 18 H 2.162940 2.842900 4.171028 4.827102 5.374869 19 H 2.161500 2.946324 4.246481 4.832560 5.278376 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.312406 2.484841 0.000000 14 C 4.617574 5.369929 4.705769 0.000000 15 H 5.278376 5.905426 5.039874 1.109771 0.000000 16 H 5.374868 5.897569 4.926526 1.109471 1.749979 17 C 2.805158 4.705769 5.369929 2.693081 3.391054 18 H 2.785499 4.926526 5.897569 3.552805 4.380572 19 H 2.969120 5.039874 5.905426 3.391054 3.812605 16 17 18 19 16 H 0.000000 17 C 3.552805 0.000000 18 H 4.229912 1.109471 0.000000 19 H 4.380572 1.109771 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243176 0.6787462 0.6028207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1197524677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101148065780 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 16 -0.000098431 -0.000000024 0.000054274 2 8 0.000467384 0.000000215 -0.000348923 3 8 -0.000597921 0.000000233 -0.000232281 4 6 0.000027578 0.000020122 -0.000048807 5 6 0.000038189 -0.000010851 0.000183023 6 6 0.000038187 0.000010560 0.000183046 7 6 0.000027577 -0.000020055 -0.000048834 8 6 0.000009311 0.000009134 -0.000296465 9 6 0.000009308 -0.000008683 -0.000296459 10 1 0.000002137 0.000001797 -0.000004302 11 1 0.000002137 -0.000001790 -0.000004311 12 1 -0.000009645 -0.000003268 -0.000041563 13 1 -0.000009645 0.000003334 -0.000041553 14 6 0.000031370 -0.000021500 0.000373935 15 1 0.000008355 -0.000009720 0.000066444 16 1 0.000007194 0.000035897 0.000031200 17 6 0.000031374 0.000020920 0.000373966 18 1 0.000007187 -0.000035947 0.000031152 19 1 0.000008355 0.000009625 0.000066458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597921 RMS 0.000152044 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029308553 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.04827 # 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 16 0 -1.744648 0.000061 0.159610 2 8 0 -2.733999 0.000968 -0.895821 3 8 0 -2.190809 -0.000941 1.535118 4 6 0 1.942749 -1.409346 -0.166585 5 6 0 0.738480 -0.709783 -0.142302 6 6 0 0.738628 0.709845 -0.141220 7 6 0 1.943044 1.409193 -0.164437 8 6 0 3.151547 0.697643 -0.183762 9 6 0 3.151401 -0.698020 -0.184825 10 1 0 1.948199 -2.497740 -0.166923 11 1 0 1.948721 2.497585 -0.163116 12 1 0 4.095073 1.242154 -0.196128 13 1 0 4.094813 -1.242709 -0.198022 14 6 0 -0.608453 -1.346848 -0.092100 15 1 0 -0.826362 -1.914696 -1.020406 16 1 0 -0.672429 -2.108652 0.712034 17 6 0 -0.608171 1.347114 -0.090047 18 1 0 -0.671989 2.107704 0.715249 19 1 0 -0.825962 1.916422 -1.017485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446634 0.000000 3 O 1.446058 2.490888 0.000000 4 C 3.961026 4.938902 4.686758 0.000000 5 C 2.600183 3.623682 3.449193 1.392926 0.000000 6 C 2.600183 3.623682 3.449193 2.437524 1.419629 7 C 3.961026 4.938901 4.686759 2.818540 2.437524 8 C 4.957545 5.969258 5.655381 2.429175 2.793825 9 C 4.957545 5.969258 5.655381 1.402554 2.413325 10 H 4.470207 5.357035 5.124679 1.088408 2.158893 11 H 4.470207 5.357034 5.124680 3.906937 3.428167 12 H 5.980943 6.976126 6.637380 3.415234 3.883255 13 H 5.980943 6.976126 6.637380 2.158735 3.398836 14 C 1.780017 2.642068 2.638780 2.553054 1.490839 15 H 2.429399 2.706358 3.472013 2.941490 2.161391 16 H 2.429299 3.359429 2.724956 2.846078 2.162727 17 C 1.780017 2.642068 2.638780 3.756478 2.459071 18 H 2.429299 3.359429 2.724956 4.470361 3.265432 19 H 2.429399 2.706358 3.472013 4.410275 3.179682 6 7 8 9 10 6 C 0.000000 7 C 1.392926 0.000000 8 C 2.413325 1.402554 0.000000 9 C 2.793825 2.429175 1.395664 0.000000 10 H 3.428167 3.906937 3.414499 2.164950 0.000000 11 H 2.158893 1.088408 2.164950 3.414499 4.995327 12 H 3.398836 2.158735 1.089443 2.157526 4.312392 13 H 3.883255 3.415234 2.157526 1.089443 2.486770 14 C 2.459071 3.756478 4.280881 3.816553 2.804750 15 H 3.179682 4.410275 4.831982 4.242770 2.960838 16 H 3.265433 4.470361 4.827063 4.173239 2.791353 17 C 1.490839 2.553054 3.816553 4.280881 4.617775 18 H 2.162727 2.846078 4.173238 4.827063 5.371567 19 H 2.161391 2.941490 4.242770 4.831982 5.282448 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.312392 2.484863 0.000000 14 C 4.617775 5.370001 4.705611 0.000000 15 H 5.282448 5.904714 5.034466 1.109814 0.000000 16 H 5.371567 5.897604 4.929976 1.109536 1.750047 17 C 2.804750 4.705611 5.370001 2.693964 3.398909 18 H 2.791353 4.929976 5.897604 3.548208 4.383609 19 H 2.960838 5.034466 5.904715 3.398909 3.831119 16 17 18 19 16 H 0.000000 17 C 3.548208 0.000000 18 H 4.216357 1.109536 0.000000 19 H 4.383609 1.109814 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247971 0.6783023 0.6023898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940103677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101224090291 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 16 -0.000089422 -0.000000037 0.000049869 2 8 0.000439311 0.000000192 -0.000310249 3 8 -0.000541860 0.000000238 -0.000225351 4 6 0.000023231 0.000019836 -0.000044875 5 6 0.000035279 -0.000011099 0.000167372 6 6 0.000035280 0.000010839 0.000167371 7 6 0.000023226 -0.000019773 -0.000044898 8 6 0.000003644 0.000009006 -0.000271307 9 6 0.000003641 -0.000008593 -0.000271340 10 1 0.000001793 0.000001774 -0.000003954 11 1 0.000001792 -0.000001768 -0.000003951 12 1 -0.000010177 -0.000003257 -0.000037954 13 1 -0.000010175 0.000003316 -0.000037957 14 6 0.000027624 -0.000019400 0.000343734 15 1 0.000007987 -0.000007306 0.000063162 16 1 0.000006608 0.000034838 0.000026726 17 6 0.000027628 0.000018873 0.000343763 18 1 0.000006599 -0.000034879 0.000026667 19 1 0.000007989 0.000007200 0.000063172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541860 RMS 0.000139554 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032104645 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.29255 # 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 16 0 -1.745260 0.000060 0.160165 2 8 0 -2.723356 0.000975 -0.905717 3 8 0 -2.206060 -0.000936 1.530888 4 6 0 1.943466 -1.409297 -0.168217 5 6 0 0.739308 -0.709752 -0.136227 6 6 0 0.739456 0.709805 -0.135145 7 6 0 1.943760 1.409146 -0.166068 8 6 0 3.152107 0.697661 -0.193585 9 6 0 3.151961 -0.698023 -0.194649 10 1 0 1.948881 -2.497694 -0.168644 11 1 0 1.949403 2.497541 -0.164836 12 1 0 4.095520 1.242176 -0.212514 13 1 0 4.095261 -1.242706 -0.214409 14 6 0 -0.607111 -1.347266 -0.079654 15 1 0 -0.824781 -1.923913 -1.002622 16 1 0 -0.669896 -2.101754 0.731526 17 6 0 -0.606829 1.347513 -0.077600 18 1 0 -0.669457 2.100776 0.734728 19 1 0 -0.824379 1.925611 -0.999688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446105 2.490912 0.000000 4 C 3.962426 4.930720 4.699894 0.000000 5 C 2.600915 3.617636 3.457873 1.392976 0.000000 6 C 2.600915 3.617636 3.457873 2.437483 1.419557 7 C 3.962426 4.930720 4.699893 2.818443 2.437483 8 C 4.959434 5.959327 5.672019 2.429142 2.793869 9 C 4.959435 5.959327 5.672019 1.402523 2.413389 10 H 4.471417 5.349432 5.136706 1.088411 2.158901 11 H 4.471417 5.349432 5.136705 3.906844 3.428101 12 H 5.983014 6.965500 6.655426 3.415203 3.883299 13 H 5.983014 6.965500 6.655426 2.158729 3.398908 14 C 1.779939 2.641709 2.638766 2.552867 1.490794 15 H 2.429203 2.705397 3.467628 2.936707 2.161296 16 H 2.429091 3.364332 2.722538 2.849332 2.162526 17 C 1.779939 2.641709 2.638766 3.756623 2.459240 18 H 2.429091 3.364332 2.722538 4.468029 3.262246 19 H 2.429203 2.705397 3.467628 4.412926 3.183680 6 7 8 9 10 6 C 0.000000 7 C 1.392976 0.000000 8 C 2.413389 1.402523 0.000000 9 C 2.793869 2.429142 1.395684 0.000000 10 H 3.428101 3.906844 3.414479 2.164924 0.000000 11 H 2.158901 1.088411 2.164924 3.414479 4.995237 12 H 3.398908 2.158729 1.089442 2.157544 4.312379 13 H 3.883299 3.415203 2.157544 1.089442 2.486772 14 C 2.459240 3.756623 4.280938 3.816460 2.804371 15 H 3.183681 4.412927 4.831442 4.239116 2.952617 16 H 3.262246 4.468029 4.827034 4.175506 2.797332 17 C 1.490794 2.552867 3.816460 4.280938 4.617961 18 H 2.162526 2.849332 4.175506 4.827034 5.368212 19 H 2.161296 2.936707 4.239116 4.831441 5.286514 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.312379 2.484883 0.000000 14 C 4.617961 5.370066 4.705464 0.000000 15 H 5.286515 5.904046 5.029129 1.109852 0.000000 16 H 5.368212 5.897650 4.933505 1.109597 1.750110 17 C 2.804371 4.705464 5.370066 2.694780 3.406669 18 H 2.797332 4.933505 5.897650 3.543459 4.386415 19 H 2.952617 5.029129 5.904046 3.406669 3.849525 16 17 18 19 16 H 0.000000 17 C 3.543459 0.000000 18 H 4.202531 1.109597 0.000000 19 H 4.386414 1.109852 1.750110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252338 0.6778949 0.6019942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703676437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101293570360 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 16 -0.000081287 -0.000000017 0.000045601 2 8 0.000410470 0.000000162 -0.000272671 3 8 -0.000487022 0.000000208 -0.000217583 4 6 0.000019304 0.000019571 -0.000040961 5 6 0.000032498 -0.000011314 0.000152006 6 6 0.000032500 0.000011072 0.000152032 7 6 0.000019302 -0.000019513 -0.000040992 8 6 -0.000001362 0.000008905 -0.000246593 9 6 -0.000001363 -0.000008529 -0.000246589 10 1 0.000001480 0.000001753 -0.000003594 11 1 0.000001480 -0.000001747 -0.000003602 12 1 -0.000010634 -0.000003245 -0.000034414 13 1 -0.000010635 0.000003301 -0.000034403 14 6 0.000023975 -0.000017460 0.000313750 15 1 0.000007637 -0.000004916 0.000059843 16 1 0.000006025 0.000033718 0.000022294 17 6 0.000023977 0.000016974 0.000313776 18 1 0.000006019 -0.000033755 0.000022250 19 1 0.000007636 0.000004832 0.000059851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487022 RMS 0.000127268 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035387849 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 19.53682 # 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 16 0 -1.745813 0.000060 0.160716 2 8 0 -2.712535 0.000981 -0.915501 3 8 0 -2.221206 -0.000932 1.526495 4 6 0 1.944105 -1.409251 -0.169851 5 6 0 0.740113 -0.709724 -0.130163 6 6 0 0.740262 0.709767 -0.129081 7 6 0 1.944399 1.409103 -0.167703 8 6 0 3.152535 0.697678 -0.203395 9 6 0 3.152390 -0.698025 -0.204459 10 1 0 1.949488 -2.497652 -0.170366 11 1 0 1.950010 2.497501 -0.166559 12 1 0 4.095791 1.242198 -0.228872 13 1 0 4.095532 -1.242703 -0.230766 14 6 0 -0.605781 -1.347650 -0.067182 15 1 0 -0.823226 -1.933070 -0.984705 16 1 0 -0.667378 -2.094722 0.750999 17 6 0 -0.605499 1.347877 -0.065127 18 1 0 -0.666940 2.093714 0.754192 19 1 0 -0.822822 1.934741 -0.981756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446151 2.490934 0.000000 4 C 3.963702 4.922301 4.712831 0.000000 5 C 2.601583 3.611459 3.466456 1.393022 0.000000 6 C 2.601583 3.611459 3.466456 2.437446 1.419491 7 C 3.963702 4.922301 4.712831 2.818355 2.437446 8 C 4.961156 5.949078 5.688381 2.429111 2.793908 9 C 4.961156 5.949078 5.688381 1.402495 2.413449 10 H 4.472520 5.341615 5.148557 1.088414 2.158909 11 H 4.472520 5.341615 5.148557 3.906759 3.428041 12 H 5.984900 6.954522 6.673166 3.415175 3.883338 13 H 5.984900 6.954522 6.673166 2.158723 3.398973 14 C 1.779869 2.641375 2.638760 2.552695 1.490754 15 H 2.429022 2.704594 3.463182 2.931978 2.161215 16 H 2.428903 3.369253 2.720246 2.852661 2.162336 17 C 1.779869 2.641375 2.638760 3.756755 2.459395 18 H 2.428903 3.369253 2.720246 4.465667 3.259010 19 H 2.429022 2.704595 3.463182 4.415582 3.187660 6 7 8 9 10 6 C 0.000000 7 C 1.393022 0.000000 8 C 2.413449 1.402495 0.000000 9 C 2.793908 2.429111 1.395703 0.000000 10 H 3.428041 3.906759 3.414461 2.164900 0.000000 11 H 2.158909 1.088414 2.164900 3.414461 4.995154 12 H 3.398973 2.158723 1.089441 2.157561 4.312368 13 H 3.883338 3.415175 2.157561 1.089441 2.486774 14 C 2.459395 3.756755 4.280988 3.816373 2.804024 15 H 3.187660 4.415582 4.830938 4.235521 2.944460 16 H 3.259011 4.465667 4.827018 4.177832 2.803436 17 C 1.490754 2.552695 3.816373 4.280988 4.618130 18 H 2.162336 2.852661 4.177832 4.827018 5.364806 19 H 2.161215 2.931978 4.235522 4.830938 5.290573 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.312368 2.484902 0.000000 14 C 4.618130 5.370124 4.705328 0.000000 15 H 5.290573 5.903418 5.023864 1.109887 0.000000 16 H 5.364806 5.897708 4.937115 1.109654 1.750168 17 C 2.804024 4.705328 5.370124 2.695527 3.414329 18 H 2.803436 4.937115 5.897708 3.538556 4.388984 19 H 2.944460 5.023864 5.903418 3.414329 3.867813 16 17 18 19 16 H 0.000000 17 C 3.538556 0.000000 18 H 4.188438 1.109654 0.000000 19 H 4.388984 1.109887 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256289 0.6775238 0.6016339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488263851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101356591039 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 16 -0.000073886 -0.000000034 0.000041418 2 8 0.000380782 0.000000143 -0.000236243 3 8 -0.000433413 0.000000214 -0.000208839 4 6 0.000015763 0.000019328 -0.000037052 5 6 0.000029856 -0.000011509 0.000136926 6 6 0.000029858 0.000011296 0.000136941 7 6 0.000015757 -0.000019275 -0.000037081 8 6 -0.000005706 0.000008807 -0.000222213 9 6 -0.000005708 -0.000008466 -0.000222244 10 1 0.000001201 0.000001733 -0.000003255 11 1 0.000001199 -0.000001729 -0.000003252 12 1 -0.000011024 -0.000003236 -0.000030923 13 1 -0.000011022 0.000003284 -0.000030924 14 6 0.000020422 -0.000015674 0.000283966 15 1 0.000007297 -0.000002589 0.000056488 16 1 0.000005454 0.000032542 0.000017931 17 6 0.000020425 0.000015241 0.000283989 18 1 0.000005446 -0.000032569 0.000017874 19 1 0.000007299 0.000002492 0.000056492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433413 RMS 0.000115172 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039279299 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.78110 # 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 16 0 -1.746308 0.000059 0.161263 2 8 0 -2.701537 0.000987 -0.925170 3 8 0 -2.236245 -0.000926 1.521940 4 6 0 1.944668 -1.409210 -0.171488 5 6 0 0.740897 -0.709699 -0.124109 6 6 0 0.741045 0.709733 -0.123027 7 6 0 1.944962 1.409064 -0.169340 8 6 0 3.152832 0.697694 -0.213191 9 6 0 3.152686 -0.698026 -0.214255 10 1 0 1.950021 -2.497613 -0.172090 11 1 0 1.950542 2.497465 -0.168282 12 1 0 4.095885 1.242219 -0.245201 13 1 0 4.095626 -1.242699 -0.247096 14 6 0 -0.604463 -1.347998 -0.054686 15 1 0 -0.821697 -1.942164 -0.966657 16 1 0 -0.664875 -2.087559 0.770450 17 6 0 -0.604181 1.348206 -0.052631 18 1 0 -0.664440 2.086521 0.773631 19 1 0 -0.821291 1.943807 -0.963695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446651 0.000000 3 O 1.446196 2.490953 0.000000 4 C 3.964854 4.913645 4.725569 0.000000 5 C 2.602188 3.605152 3.474940 1.393064 0.000000 6 C 2.602188 3.605152 3.474940 2.437412 1.419432 7 C 3.964854 4.913646 4.725568 2.818275 2.437412 8 C 4.962710 5.938514 5.704464 2.429083 2.793944 9 C 4.962710 5.938514 5.704464 1.402469 2.413502 10 H 4.473515 5.333584 5.160233 1.088416 2.158916 11 H 4.473515 5.333584 5.160233 3.906681 3.427987 12 H 5.986602 6.943195 6.690596 3.415149 3.883374 13 H 5.986602 6.943195 6.690596 2.158718 3.399032 14 C 1.779805 2.641065 2.638762 2.552539 1.490717 15 H 2.428856 2.703952 3.458680 2.927304 2.161147 16 H 2.428736 3.374188 2.718083 2.856067 2.162158 17 C 1.779805 2.641065 2.638762 3.756874 2.459536 18 H 2.428736 3.374188 2.718083 4.463276 3.255726 19 H 2.428856 2.703952 3.458680 4.418240 3.191618 6 7 8 9 10 6 C 0.000000 7 C 1.393064 0.000000 8 C 2.413502 1.402469 0.000000 9 C 2.793944 2.429083 1.395721 0.000000 10 H 3.427987 3.906681 3.414445 2.164878 0.000000 11 H 2.158916 1.088416 2.164878 3.414445 4.995080 12 H 3.399032 2.158718 1.089441 2.157576 4.312357 13 H 3.883374 3.415149 2.157576 1.089441 2.486776 14 C 2.459536 3.756874 4.281033 3.816293 2.803709 15 H 3.191619 4.418240 4.830470 4.231987 2.936371 16 H 3.255726 4.463275 4.827015 4.180218 2.809663 17 C 1.490717 2.552539 3.816293 4.281033 4.618284 18 H 2.162158 2.856067 4.180218 4.827015 5.361350 19 H 2.161147 2.927304 4.231986 4.830470 5.294622 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.312357 2.484919 0.000000 14 C 4.618284 5.370176 4.705203 0.000000 15 H 5.294622 5.902830 5.018673 1.109917 0.000000 16 H 5.361350 5.897780 4.940805 1.109706 1.750221 17 C 2.803709 4.705203 5.370176 2.696206 3.421885 18 H 2.809663 4.940805 5.897780 3.533501 4.391314 19 H 2.936372 5.018673 5.902830 3.421885 3.885972 16 17 18 19 16 H 0.000000 17 C 3.533501 0.000000 18 H 4.174081 1.109706 0.000000 19 H 4.391314 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259829 0.6771891 0.6013089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293836346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101413230140 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 16 -0.000067253 -0.000000010 0.000037304 2 8 0.000350295 0.000000113 -0.000200873 3 8 -0.000380976 0.000000181 -0.000199179 4 6 0.000012596 0.000019110 -0.000033154 5 6 0.000027349 -0.000011701 0.000122077 6 6 0.000027351 0.000011508 0.000122094 7 6 0.000012595 -0.000019062 -0.000033182 8 6 -0.000009407 0.000008714 -0.000198216 9 6 -0.000009409 -0.000008411 -0.000198212 10 1 0.000000951 0.000001716 -0.000002898 11 1 0.000000952 -0.000001712 -0.000002905 12 1 -0.000011341 -0.000003228 -0.000027496 13 1 -0.000011342 0.000003273 -0.000027487 14 6 0.000016961 -0.000014050 0.000254370 15 1 0.000006974 -0.000000288 0.000053097 16 1 0.000004887 0.000031305 0.000013607 17 6 0.000016964 0.000013656 0.000254389 18 1 0.000004881 -0.000031327 0.000013567 19 1 0.000006972 0.000000215 0.000053097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380976 RMS 0.000103264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043991887 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.02537 # 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 16 0 -1.746745 0.000059 0.161806 2 8 0 -2.690364 0.000994 -0.934723 3 8 0 -2.251174 -0.000922 1.517224 4 6 0 1.945154 -1.409173 -0.173125 5 6 0 0.741657 -0.709677 -0.118063 6 6 0 0.741806 0.709701 -0.116981 7 6 0 1.945448 1.409029 -0.170977 8 6 0 3.152997 0.697709 -0.222973 9 6 0 3.152852 -0.698027 -0.224037 10 1 0 1.950478 -2.497579 -0.173813 11 1 0 1.951000 2.497433 -0.170006 12 1 0 4.095803 1.242239 -0.261504 13 1 0 4.095544 -1.242694 -0.263397 14 6 0 -0.603157 -1.348312 -0.042169 15 1 0 -0.820192 -1.951189 -0.948484 16 1 0 -0.662392 -2.080266 0.789871 17 6 0 -0.602875 1.348501 -0.040113 18 1 0 -0.661957 2.079197 0.793043 19 1 0 -0.819784 1.952804 -0.945507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446239 2.490971 0.000000 4 C 3.965883 4.904755 4.738103 0.000000 5 C 2.602729 3.598716 3.483323 1.393101 0.000000 6 C 2.602729 3.598716 3.483323 2.437381 1.419379 7 C 3.965883 4.904755 4.738103 2.818203 2.437381 8 C 4.964095 5.927636 5.720266 2.429058 2.793976 9 C 4.964095 5.927636 5.720266 1.402446 2.413550 10 H 4.474404 5.325341 5.171729 1.088419 2.158923 11 H 4.474404 5.325341 5.171730 3.906612 3.427939 12 H 5.988119 6.931520 6.707715 3.415127 3.883406 13 H 5.988119 6.931520 6.707715 2.158713 3.399086 14 C 1.779748 2.640779 2.638774 2.552399 1.490684 15 H 2.428706 2.703470 3.454123 2.922687 2.161093 16 H 2.428588 3.379133 2.716053 2.859549 2.161993 17 C 1.779748 2.640779 2.638774 3.756981 2.459662 18 H 2.428588 3.379133 2.716053 4.460856 3.252394 19 H 2.428706 2.703470 3.454123 4.420899 3.195555 6 7 8 9 10 6 C 0.000000 7 C 1.393101 0.000000 8 C 2.413550 1.402446 0.000000 9 C 2.793976 2.429058 1.395736 0.000000 10 H 3.427938 3.906612 3.414430 2.164858 0.000000 11 H 2.158923 1.088419 2.164858 3.414430 4.995013 12 H 3.399086 2.158713 1.089440 2.157589 4.312348 13 H 3.883406 3.415127 2.157589 1.089440 2.486778 14 C 2.459662 3.756981 4.281073 3.816221 2.803426 15 H 3.195554 4.420899 4.830037 4.228512 2.928356 16 H 3.252394 4.460856 4.827027 4.182664 2.816012 17 C 1.490684 2.552399 3.816221 4.281073 4.618421 18 H 2.161993 2.859549 4.182664 4.827027 5.357845 19 H 2.161093 2.922687 4.228512 4.830037 5.298658 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.312348 2.484934 0.000000 14 C 4.618421 5.370222 4.705091 0.000000 15 H 5.298657 5.902282 5.013558 1.109942 0.000000 16 H 5.357846 5.897868 4.944578 1.109755 1.750269 17 C 2.803426 4.705091 5.370222 2.696814 3.429332 18 H 2.816013 4.944578 5.897868 3.528294 4.393400 19 H 2.928356 5.013558 5.902282 3.429332 3.903994 16 17 18 19 16 H 0.000000 17 C 3.528294 0.000000 18 H 4.159465 1.109755 0.000000 19 H 4.393401 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262969 0.6768906 0.6010191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120388714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101463558265 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 16 -0.000061377 -0.000000026 0.000033226 2 8 0.000319006 0.000000096 -0.000166539 3 8 -0.000329675 0.000000188 -0.000188563 4 6 0.000009801 0.000018909 -0.000029272 5 6 0.000024987 -0.000011878 0.000107455 6 6 0.000024978 0.000011709 0.000107473 7 6 0.000009796 -0.000018874 -0.000029303 8 6 -0.000012469 0.000008614 -0.000174505 9 6 -0.000012480 -0.000008340 -0.000174524 10 1 0.000000735 0.000001702 -0.000002559 11 1 0.000000732 -0.000001695 -0.000002561 12 1 -0.000011597 -0.000003222 -0.000024099 13 1 -0.000011591 0.000003258 -0.000024111 14 6 0.000013589 -0.000012579 0.000224937 15 1 0.000006658 0.000001945 0.000049667 16 1 0.000004334 0.000030008 0.000009353 17 6 0.000013589 0.000012242 0.000224960 18 1 0.000004325 -0.000030024 0.000009301 19 1 0.000006660 -0.000002033 0.000049663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329675 RMS 0.000091538 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049816810 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.26965 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.747122 0.000059 0.162344 2 8 0 -2.679017 0.000999 -0.944159 3 8 0 -2.265991 -0.000916 1.512346 4 6 0 1.945563 -1.409140 -0.174763 5 6 0 0.742395 -0.709658 -0.112025 6 6 0 0.742544 0.709673 -0.110943 7 6 0 1.945857 1.408999 -0.172614 8 6 0 3.153031 0.697723 -0.232741 9 6 0 3.152886 -0.698026 -0.233806 10 1 0 1.950861 -2.497548 -0.175535 11 1 0 1.951383 2.497405 -0.171728 12 1 0 4.095545 1.242258 -0.277780 13 1 0 4.095286 -1.242688 -0.279675 14 6 0 -0.601863 -1.348590 -0.029632 15 1 0 -0.818710 -1.960141 -0.930188 16 1 0 -0.659927 -2.072845 0.809259 17 6 0 -0.601582 1.348759 -0.027577 18 1 0 -0.659495 2.071747 0.812417 19 1 0 -0.818300 1.961728 -0.927199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446282 2.490986 0.000000 4 C 3.966788 4.895631 4.750433 0.000000 5 C 2.603205 3.592151 3.491602 1.393134 0.000000 6 C 2.603205 3.592151 3.491602 2.437355 1.419331 7 C 3.966788 4.895631 4.750433 2.818140 2.437355 8 C 4.965313 5.916446 5.735785 2.429036 2.794004 9 C 4.965313 5.916446 5.735785 1.402426 2.413593 10 H 4.475185 5.316888 5.183045 1.088421 2.158929 11 H 4.475185 5.316888 5.183045 3.906551 3.427896 12 H 5.989452 6.919500 6.724521 3.415106 3.883435 13 H 5.989452 6.919500 6.724521 2.158709 3.399133 14 C 1.779698 2.640515 2.638796 2.552275 1.490655 15 H 2.428571 2.703148 3.449516 2.918128 2.161053 16 H 2.428461 3.384085 2.714160 2.863107 2.161840 17 C 1.779698 2.640515 2.638796 3.757076 2.459774 18 H 2.428461 3.384085 2.714160 4.458411 3.249016 19 H 2.428571 2.703148 3.449516 4.423556 3.199466 6 7 8 9 10 6 C 0.000000 7 C 1.393134 0.000000 8 C 2.413593 1.402426 0.000000 9 C 2.794004 2.429036 1.395750 0.000000 10 H 3.427896 3.906551 3.414417 2.164841 0.000000 11 H 2.158929 1.088421 2.164841 3.414417 4.994954 12 H 3.399133 2.158708 1.089440 2.157601 4.312340 13 H 3.883435 3.415106 2.157601 1.089440 2.486780 14 C 2.459774 3.757076 4.281108 3.816158 2.803176 15 H 3.199466 4.423557 4.829638 4.225098 2.920416 16 H 3.249016 4.458410 4.827056 4.185170 2.822483 17 C 1.490655 2.552275 3.816158 4.281108 4.618542 18 H 2.161840 2.863107 4.185171 4.827056 5.354294 19 H 2.161053 2.918128 4.225098 4.829638 5.302678 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.312340 2.484947 0.000000 14 C 4.618542 5.370262 4.704992 0.000000 15 H 5.302678 5.901771 5.008519 1.109963 0.000000 16 H 5.354293 5.897973 4.948433 1.109800 1.750311 17 C 2.803176 4.704992 5.370262 2.697350 3.436666 18 H 2.822482 4.948433 5.897973 3.522935 4.395241 19 H 2.920416 5.008519 5.901771 3.436666 3.921870 16 17 18 19 16 H 0.000000 17 C 3.522935 0.000000 18 H 4.144593 1.109800 0.000000 19 H 4.395241 1.109963 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265714 0.6766283 0.6007644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967905811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101507638599 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 16 -0.000056226 -0.000000005 0.000029227 2 8 0.000286895 0.000000067 -0.000133221 3 8 -0.000279466 0.000000153 -0.000177024 4 6 0.000007384 0.000018738 -0.000025411 5 6 0.000022740 -0.000012033 0.000093029 6 6 0.000022743 0.000011884 0.000093055 7 6 0.000007383 -0.000018700 -0.000025447 8 6 -0.000014927 0.000008529 -0.000151100 9 6 -0.000014928 -0.000008297 -0.000151099 10 1 0.000000543 0.000001687 -0.000002221 11 1 0.000000545 -0.000001684 -0.000002224 12 1 -0.000011780 -0.000003214 -0.000020766 13 1 -0.000011782 0.000003249 -0.000020755 14 6 0.000010303 -0.000011288 0.000195656 15 1 0.000006354 0.000004153 0.000046197 16 1 0.000003785 0.000028655 0.000005139 17 6 0.000010303 0.000010986 0.000195670 18 1 0.000003781 -0.000028664 0.000005103 19 1 0.000006351 -0.000004216 0.000046190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286895 RMS 0.000080001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057227834 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.51393 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.747441 0.000058 0.162878 2 8 0 -2.667500 0.001005 -0.953475 3 8 0 -2.280693 -0.000911 1.507308 4 6 0 1.945894 -1.409112 -0.176399 5 6 0 0.743111 -0.709642 -0.105993 6 6 0 0.743259 0.709648 -0.104911 7 6 0 1.946189 1.408973 -0.174251 8 6 0 3.152934 0.697737 -0.242497 9 6 0 3.152788 -0.698025 -0.243560 10 1 0 1.951169 -2.497521 -0.177255 11 1 0 1.951691 2.497381 -0.173449 12 1 0 4.095112 1.242276 -0.294033 13 1 0 4.094852 -1.242682 -0.295927 14 6 0 -0.600582 -1.348832 -0.017079 15 1 0 -0.817251 -1.969015 -0.911776 16 1 0 -0.657485 -2.065299 0.828604 17 6 0 -0.600301 1.348981 -0.015023 18 1 0 -0.657053 2.064170 0.831752 19 1 0 -0.816840 1.970574 -0.908773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 3.967568 4.886275 4.762556 0.000000 5 C 2.603616 3.585458 3.499776 1.393163 0.000000 6 C 2.603616 3.585458 3.499776 2.437332 1.419291 7 C 3.967568 4.886275 4.762556 2.818085 2.437332 8 C 4.966363 5.904945 5.751020 2.429017 2.794029 9 C 4.966363 5.904945 5.751020 1.402408 2.413629 10 H 4.475859 5.308225 5.194177 1.088422 2.158933 11 H 4.475859 5.308225 5.194177 3.906498 3.427858 12 H 5.990601 6.907137 6.741012 3.415089 3.883460 13 H 5.990601 6.907137 6.741011 2.158705 3.399173 14 C 1.779656 2.640274 2.638829 2.552168 1.490631 15 H 2.428453 2.702987 3.444860 2.913631 2.161026 16 H 2.428353 3.389038 2.712406 2.866739 2.161699 17 C 1.779656 2.640274 2.638829 3.757157 2.459870 18 H 2.428353 3.389039 2.712406 4.455939 3.245591 19 H 2.428453 2.702987 3.444860 4.426211 3.203351 6 7 8 9 10 6 C 0.000000 7 C 1.393163 0.000000 8 C 2.413629 1.402408 0.000000 9 C 2.794029 2.429017 1.395762 0.000000 10 H 3.427858 3.906498 3.414406 2.164826 0.000000 11 H 2.158933 1.088422 2.164826 3.414406 4.994903 12 H 3.399173 2.158705 1.089439 2.157612 4.312332 13 H 3.883460 3.415089 2.157612 1.089439 2.486782 14 C 2.459870 3.757157 4.281138 3.816102 2.802959 15 H 3.203351 4.426211 4.829272 4.221746 2.912557 16 H 3.245591 4.455939 4.827102 4.187739 2.829071 17 C 1.490631 2.552168 3.816102 4.281138 4.618647 18 H 2.161699 2.866740 4.187739 4.827102 5.350696 19 H 2.161026 2.913631 4.221746 4.829272 5.306681 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.312332 2.484959 0.000000 14 C 4.618647 5.370297 4.704905 0.000000 15 H 5.306680 5.901297 5.003558 1.109980 0.000000 16 H 5.350696 5.898096 4.952371 1.109840 1.750348 17 C 2.802959 4.704905 5.370297 2.697814 3.443884 18 H 2.829071 4.952371 5.898096 3.517426 4.396833 19 H 2.912557 5.003558 5.901297 3.443884 3.939590 16 17 18 19 16 H 0.000000 17 C 3.517426 0.000000 18 H 4.129471 1.109840 0.000000 19 H 4.396833 1.109980 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268070 0.6764021 0.6005449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836357713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 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) = -0.101545526869 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 16 -0.000051834 -0.000000026 0.000025345 2 8 0.000253979 0.000000055 -0.000100859 3 8 -0.000230268 0.000000160 -0.000164634 4 6 0.000005352 0.000018586 -0.000021578 5 6 0.000020621 -0.000012150 0.000078774 6 6 0.000020623 0.000012029 0.000078787 7 6 0.000005345 -0.000018556 -0.000021595 8 6 -0.000016782 0.000008466 -0.000127928 9 6 -0.000016784 -0.000008266 -0.000127953 10 1 0.000000386 0.000001675 -0.000001883 11 1 0.000000383 -0.000001672 -0.000001886 12 1 -0.000011904 -0.000003209 -0.000017456 13 1 -0.000011902 0.000003238 -0.000017456 14 6 0.000007088 -0.000010143 0.000166504 15 1 0.000006058 0.000006293 0.000042685 16 1 0.000003249 0.000027245 0.000000993 17 6 0.000007092 0.000009888 0.000166522 18 1 0.000003242 -0.000027246 0.000000944 19 1 0.000006057 -0.000006367 0.000042676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253979 RMS 0.000068671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066989437 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.75820 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 16 0 -1.775552 0.000029 0.359205 2 8 0 -3.084141 0.000197 -0.202656 3 8 0 -1.377696 -0.001873 1.724260 4 6 0 1.846181 -1.414317 -0.078404 5 6 0 0.697325 -0.732111 -0.667606 6 6 0 0.697667 0.733262 -0.666684 7 6 0 1.847023 1.414183 -0.076954 8 6 0 2.896274 0.724556 0.427053 9 6 0 2.895817 -0.725827 0.426358 10 1 0 1.827937 -2.504193 -0.079549 11 1 0 1.829465 2.504071 -0.077066 12 1 0 3.764070 1.230301 0.849316 13 1 0 3.763258 -1.232524 0.848213 14 6 0 -0.429555 -1.420779 -1.024411 15 1 0 -1.142356 -1.087510 -1.773166 16 1 0 -0.544356 -2.474905 -0.799927 17 6 0 -0.428983 1.422918 -1.022235 18 1 0 -0.543072 2.476844 -0.796369 19 1 0 -1.142281 1.091136 -1.771157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424112 0.000000 3 O 1.421853 2.573901 0.000000 4 C 3.912649 5.130727 3.954487 0.000000 5 C 2.775876 3.879683 3.249612 1.460286 0.000000 6 C 2.776129 3.880049 3.250256 2.505445 1.465373 7 C 3.913197 5.131426 3.955805 2.828500 2.505445 8 C 4.728161 6.056946 4.525181 2.435767 2.855790 9 C 4.727903 6.056623 4.524552 1.352974 2.455640 10 H 4.410075 5.515038 4.448754 1.090029 2.182744 11 H 4.410975 5.516220 4.450888 3.918423 3.478986 12 H 5.695716 7.036888 5.359247 3.396022 3.944241 13 H 5.695325 7.036391 5.358298 2.137019 3.456597 14 C 2.396830 3.121102 3.235344 2.464537 1.368003 15 H 2.476022 2.723993 3.669602 3.451142 2.175546 16 H 2.997454 3.596300 3.630683 2.712952 2.143971 17 C 2.397131 3.121812 3.236251 3.757272 2.457332 18 H 2.998161 3.597680 3.632382 4.622244 3.442754 19 H 2.475881 2.724181 3.669881 4.251307 2.815351 6 7 8 9 10 6 C 0.000000 7 C 1.460292 0.000000 8 C 2.455649 1.352973 0.000000 9 C 2.855792 2.435762 1.450384 0.000000 10 H 3.478988 3.918423 3.438431 2.135157 0.000000 11 H 2.182745 1.090029 2.135156 3.438428 5.008264 12 H 3.456606 2.137020 1.089565 2.181557 4.307882 13 H 3.944246 3.396019 2.181559 1.089567 2.494664 14 C 2.457334 3.757325 4.215489 3.694021 2.676345 15 H 2.815173 4.251116 4.943186 4.612545 3.701078 16 H 3.442777 4.622379 4.855920 4.049424 2.479430 17 C 1.367985 2.464516 3.693979 4.215428 4.626505 18 H 2.143905 2.712814 4.049244 4.855731 5.562935 19 H 2.175625 3.451177 4.612639 4.943346 4.960859 11 12 13 14 15 11 H 0.000000 12 H 2.494668 0.000000 13 H 4.307880 2.462825 0.000000 14 C 4.626562 5.303354 4.595850 0.000000 15 H 4.960637 6.026829 5.563965 1.086181 0.000000 16 H 5.563070 5.917016 4.776548 1.083861 1.797127 17 C 2.676345 4.595813 5.303285 2.843698 2.715704 18 H 2.479329 4.776360 5.916801 3.905938 3.744047 19 H 3.701027 5.564038 6.027006 2.715755 2.178646 16 17 18 19 16 H 0.000000 17 C 3.905862 0.000000 18 H 4.951750 1.083878 0.000000 19 H 3.743988 1.086166 1.797067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900533 0.6992096 0.6531329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4175416092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= -0.014222 0.000036 -0.026973 Rot= 0.999997 0.000027 0.002399 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377069118224E-02 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.71D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003902556 -0.000019768 0.004249806 2 8 -0.000435028 0.000008029 -0.000400755 3 8 0.000250001 0.000007039 0.000987417 4 6 -0.000058896 -0.000150206 0.000078064 5 6 0.000212656 -0.000159830 -0.000147606 6 6 0.000215333 0.000149476 -0.000138830 7 6 -0.000060291 0.000150562 0.000081571 8 6 0.000094520 -0.000060259 0.000118882 9 6 0.000094598 0.000059886 0.000119778 10 1 0.000013198 -0.000010993 0.000027492 11 1 0.000013257 0.000010652 0.000028449 12 1 0.000000260 -0.000008971 0.000014788 13 1 0.000000187 0.000009093 0.000015010 14 6 0.001429490 -0.001554185 -0.002362600 15 1 0.000090459 -0.000113979 0.000227622 16 1 0.000261557 -0.000148373 -0.000379363 17 6 0.001433625 0.001584480 -0.002374306 18 1 0.000254636 0.000143066 -0.000372721 19 1 0.000092994 0.000104280 0.000227304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249806 RMS 0.000989660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005363 at pt 16 Maximum DWI gradient std dev = 0.069177231 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.24421 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.784044 -0.000019 0.368472 2 8 0 -3.086167 0.000237 -0.204344 3 8 0 -1.376711 -0.001836 1.728752 4 6 0 1.847124 -1.414862 -0.077315 5 6 0 0.696053 -0.734283 -0.669247 6 6 0 0.696393 0.735444 -0.668293 7 6 0 1.847957 1.414729 -0.075827 8 6 0 2.896130 0.725316 0.427472 9 6 0 2.895671 -0.726590 0.426773 10 1 0 1.828707 -2.504832 -0.077920 11 1 0 1.830217 2.504710 -0.075374 12 1 0 3.764318 1.229960 0.850277 13 1 0 3.763496 -1.232189 0.849184 14 6 0 -0.418097 -1.429078 -1.037468 15 1 0 -1.147649 -1.086982 -1.765132 16 1 0 -0.527881 -2.485691 -0.823048 17 6 0 -0.417511 1.431249 -1.035315 18 1 0 -0.526767 2.487606 -0.819387 19 1 0 -1.147477 1.090475 -1.763172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422548 0.000000 3 O 1.419959 2.580524 0.000000 4 C 3.922485 5.133809 3.956214 0.000000 5 C 2.786913 3.880830 3.253187 1.462373 0.000000 6 C 2.787177 3.881177 3.253792 2.509433 1.469728 7 C 3.923053 5.134479 3.957479 2.829592 2.509439 8 C 4.736415 6.059109 4.525400 2.436307 2.858944 9 C 4.736142 6.058793 4.524783 1.351767 2.457567 10 H 4.418747 5.517911 4.450141 1.090126 2.183441 11 H 4.419678 5.519044 4.452194 3.919609 3.482828 12 H 5.703447 7.039431 5.359032 3.395754 3.947335 13 H 5.703028 7.038940 5.358090 2.136411 3.458721 14 C 2.425839 3.139369 3.256982 2.460350 1.363693 15 H 2.477652 2.715871 3.665684 3.453245 2.173614 16 H 3.029230 3.620422 3.660837 2.709878 2.142218 17 C 2.426223 3.140068 3.257892 3.761208 2.462430 18 H 3.029856 3.621575 3.662340 4.627666 3.449406 19 H 2.477560 2.716078 3.665955 4.252819 2.815141 6 7 8 9 10 6 C 0.000000 7 C 1.462376 0.000000 8 C 2.457570 1.351765 0.000000 9 C 2.858940 2.436301 1.451907 0.000000 10 H 3.482825 3.919610 3.439284 2.134308 0.000000 11 H 2.183440 1.090125 2.134307 3.439280 5.009543 12 H 3.458723 2.136411 1.089578 2.182199 4.307762 13 H 3.947333 3.395749 2.182199 1.089579 2.494505 14 C 2.462425 3.761249 4.215634 3.690332 2.669477 15 H 2.815099 4.252760 4.944097 4.613325 3.703469 16 H 3.449422 4.627767 4.857800 4.046875 2.471657 17 C 1.363683 2.460332 3.690299 4.215584 4.631936 18 H 2.142200 2.709845 4.046795 4.857680 5.569782 19 H 2.173629 3.453245 4.613353 4.944152 4.962256 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.307759 2.462149 0.000000 14 C 4.631979 5.303458 4.591725 0.000000 15 H 4.962179 6.027936 5.565526 1.085713 0.000000 16 H 5.569896 5.918535 4.773211 1.083725 1.796670 17 C 2.669474 4.591696 5.303401 2.860328 2.721621 18 H 2.471685 4.773140 5.918392 3.924256 3.749347 19 H 3.703429 5.565547 6.028004 2.721542 2.177458 16 17 18 19 16 H 0.000000 17 C 3.924240 0.000000 18 H 4.973298 1.083721 0.000000 19 H 3.749226 1.085704 1.796659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746106 0.6971775 0.6516512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1080263568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000255 -0.000002 -0.000265 Rot= 1.000000 0.000000 0.000018 0.000000 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) = 0.318479139696E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.27D-08 Max=6.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-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 16 -0.006234075 -0.000013636 0.006813222 2 8 -0.000710210 0.000005235 -0.000604569 3 8 0.000338456 0.000003366 0.001648993 4 6 0.000139261 -0.000158956 0.000201695 5 6 -0.000054899 -0.000357946 -0.000341134 6 6 -0.000054885 0.000360204 -0.000339316 7 6 0.000138435 0.000159278 0.000206178 8 6 0.000024465 0.000085365 0.000160535 9 6 0.000024325 -0.000086002 0.000159021 10 1 0.000019913 -0.000013772 0.000037242 11 1 0.000019808 0.000013767 0.000037879 12 1 0.000002664 -0.000010767 0.000024266 13 1 0.000002609 0.000010620 0.000024195 14 6 0.002755366 -0.002278318 -0.003672843 15 1 0.000009919 -0.000081117 0.000243402 16 1 0.000406949 -0.000216514 -0.000585840 17 6 0.002755136 0.002280520 -0.003670023 18 1 0.000406810 0.000218189 -0.000585838 19 1 0.000009952 0.000080487 0.000242935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006813222 RMS 0.001586701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030491405 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.48840 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.792615 -0.000033 0.377875 2 8 0 -3.088183 0.000248 -0.205974 3 8 0 -1.375863 -0.001831 1.733436 4 6 0 1.848035 -1.415309 -0.076413 5 6 0 0.695086 -0.736100 -0.670757 6 6 0 0.695426 0.737268 -0.669797 7 6 0 1.848865 1.415176 -0.074913 8 6 0 2.896031 0.725944 0.428001 9 6 0 2.895572 -0.727220 0.427296 10 1 0 1.829479 -2.505357 -0.076417 11 1 0 1.830986 2.505234 -0.073848 12 1 0 3.764461 1.229642 0.851446 13 1 0 3.763639 -1.231876 0.850348 14 6 0 -0.406939 -1.436979 -1.050688 15 1 0 -1.151710 -1.087262 -1.758467 16 1 0 -0.510473 -2.496306 -0.847584 17 6 0 -0.406357 1.439160 -1.048524 18 1 0 -0.509362 2.498251 -0.843925 19 1 0 -1.151534 1.090743 -1.756505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421047 0.000000 3 O 1.418179 2.587152 0.000000 4 C 3.932393 5.136812 3.958155 0.000000 5 C 2.798228 3.882184 3.257012 1.464193 0.000000 6 C 2.798496 3.882528 3.257612 2.512807 1.473369 7 C 3.932965 5.137474 3.959408 2.830486 2.512813 8 C 4.744782 6.061301 4.525803 2.436739 2.861643 9 C 4.744506 6.060987 4.525190 1.350749 2.459256 10 H 4.427482 5.520710 4.451677 1.090205 2.184115 11 H 4.428420 5.521832 4.453710 3.920580 3.486089 12 H 5.711171 7.041895 5.358859 3.395494 3.949976 13 H 5.710746 7.041406 5.357923 2.135901 3.460574 14 C 2.454730 3.157250 3.278690 2.456540 1.360161 15 H 2.481287 2.709768 3.663577 3.454763 2.171885 16 H 3.062192 3.645413 3.692286 2.706625 2.140786 17 C 2.455118 3.157935 3.279588 3.765007 2.467315 18 H 3.062835 3.646549 3.693782 4.632747 3.455678 19 H 2.481201 2.709970 3.663841 4.254459 2.815352 6 7 8 9 10 6 C 0.000000 7 C 1.464195 0.000000 8 C 2.459258 1.350747 0.000000 9 C 2.861639 2.436733 1.453164 0.000000 10 H 3.486085 3.920581 3.439953 2.133553 0.000000 11 H 2.184114 1.090205 2.133552 3.439948 5.010591 12 H 3.460577 2.135901 1.089582 2.182701 4.307586 13 H 3.949975 3.395490 2.182700 1.089583 2.494317 14 C 2.467314 3.765047 4.215966 3.687109 2.663119 15 H 2.815320 4.254410 4.944954 4.613857 3.705101 16 H 3.455691 4.632838 4.859453 4.044270 2.463769 17 C 1.360151 2.456526 3.687081 4.215920 4.637151 18 H 2.140770 2.706597 4.044201 4.859345 5.576319 19 H 2.171898 3.454765 4.613884 4.945001 4.963977 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.307583 2.461518 0.000000 14 C 4.637193 5.303731 4.587998 0.000000 15 H 4.963914 6.028967 5.566640 1.085328 0.000000 16 H 5.576423 5.919836 4.769674 1.083580 1.796190 17 C 2.663120 4.587974 5.303679 2.876140 2.728073 18 H 2.463797 4.769614 5.919708 3.941989 3.755650 19 H 3.705069 5.566661 6.029027 2.727999 2.178007 16 17 18 19 16 H 0.000000 17 C 3.941968 0.000000 18 H 4.994559 1.083579 0.000000 19 H 3.755532 1.085321 1.796181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593888 0.6950712 0.6501813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7962363455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000299 0.000000 -0.000325 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.238510691048E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007660594 -0.000011412 0.008428199 2 8 -0.000874618 0.000003993 -0.000695370 3 8 0.000338220 0.000001426 0.002126231 4 6 0.000205383 -0.000147221 0.000225178 5 6 -0.000080771 -0.000410642 -0.000430835 6 6 -0.000080577 0.000412350 -0.000429206 7 6 0.000204810 0.000147265 0.000228574 8 6 0.000028729 0.000103458 0.000214533 9 6 0.000028928 -0.000104090 0.000212865 10 1 0.000022340 -0.000012945 0.000044124 11 1 0.000022238 0.000012916 0.000044662 12 1 0.000000933 -0.000010568 0.000036138 13 1 0.000000963 0.000010444 0.000035947 14 6 0.003400524 -0.002597657 -0.004501212 15 1 0.000007723 -0.000089857 0.000217628 16 1 0.000514136 -0.000252571 -0.000738850 17 6 0.003399751 0.002602320 -0.004497502 18 1 0.000514049 0.000253330 -0.000738935 19 1 0.000007833 0.000089462 0.000217830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428199 RMS 0.001945158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002229 at pt 67 Maximum DWI gradient std dev = 0.016402195 at pt 24 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73263 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.801252 -0.000045 0.387424 2 8 0 -3.090200 0.000255 -0.207487 3 8 0 -1.375208 -0.001829 1.738370 4 6 0 1.848892 -1.415645 -0.075654 5 6 0 0.694452 -0.737601 -0.672216 6 6 0 0.694794 0.738774 -0.671252 7 6 0 1.849721 1.415512 -0.074146 8 6 0 2.896010 0.726432 0.428627 9 6 0 2.895552 -0.727710 0.427917 10 1 0 1.830200 -2.505754 -0.074913 11 1 0 1.831704 2.505630 -0.072328 12 1 0 3.764498 1.229371 0.852850 13 1 0 3.763677 -1.231609 0.851745 14 6 0 -0.396097 -1.444370 -1.064112 15 1 0 -1.154359 -1.088271 -1.753534 16 1 0 -0.492283 -2.506555 -0.873424 17 6 0 -0.395517 1.446565 -1.061937 18 1 0 -0.491174 2.508530 -0.869765 19 1 0 -1.154181 1.091745 -1.751565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419615 0.000000 3 O 1.416535 2.593754 0.000000 4 C 3.942324 5.139726 3.960352 0.000000 5 C 2.809870 3.883812 3.261255 1.465729 0.000000 6 C 2.810141 3.884155 3.261852 2.515592 1.476376 7 C 3.942899 5.140384 3.961596 2.831158 2.515597 8 C 4.753287 6.063554 4.526489 2.437058 2.863932 9 C 4.753010 6.063241 4.525879 1.349939 2.460738 10 H 4.436190 5.523405 4.453345 1.090270 2.184734 11 H 4.437133 5.524519 4.455364 3.921315 3.488805 12 H 5.718886 7.044283 5.358785 3.395258 3.952213 13 H 5.718459 7.043798 5.357854 2.135495 3.462173 14 C 2.483444 3.174734 3.300528 2.453131 1.357351 15 H 2.487249 2.706036 3.663676 3.455716 2.170328 16 H 3.096083 3.671068 3.724873 2.703262 2.139632 17 C 2.483831 3.175408 3.301418 3.768603 2.471942 18 H 3.096737 3.672192 3.726364 4.637421 3.461518 19 H 2.487163 2.706233 3.663933 4.256070 2.815839 6 7 8 9 10 6 C 0.000000 7 C 1.465731 0.000000 8 C 2.460740 1.349938 0.000000 9 C 2.863928 2.437053 1.454143 0.000000 10 H 3.488801 3.921315 3.440427 2.132898 0.000000 11 H 2.184733 1.090269 2.132897 3.440422 5.011386 12 H 3.462175 2.135495 1.089579 2.183071 4.307367 13 H 3.952211 3.395253 2.183071 1.089580 2.494088 14 C 2.471942 3.768641 4.216470 3.684386 2.657339 15 H 2.815812 4.256028 4.945753 4.614165 3.706025 16 H 3.461530 4.637504 4.860872 4.041684 2.455921 17 C 1.357343 2.453118 3.684362 4.216428 4.642075 18 H 2.139617 2.703237 4.041622 4.860776 5.582438 19 H 2.170339 3.455718 4.614189 4.945796 4.965853 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 4.307364 2.460980 0.000000 14 C 4.642115 5.304166 4.584702 0.000000 15 H 4.965799 6.029914 5.567325 1.084929 0.000000 16 H 5.582533 5.920925 4.766014 1.083445 1.795681 17 C 2.657340 4.584681 5.304119 2.890935 2.734876 18 H 2.455947 4.765962 5.920810 3.958817 3.762692 19 H 3.705998 5.567344 6.029968 2.734805 2.180017 16 17 18 19 16 H 0.000000 17 C 3.958795 0.000000 18 H 5.015087 1.083444 0.000000 19 H 3.762580 1.084922 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443792 0.6928779 0.6487275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4816548678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 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) = 0.146758250975E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008394804 -0.000009804 0.009311204 2 8 -0.000955044 0.000003019 -0.000690438 3 8 0.000259315 0.000000037 0.002439812 4 6 0.000239191 -0.000114110 0.000214905 5 6 -0.000049143 -0.000396275 -0.000487853 6 6 -0.000048897 0.000397911 -0.000486621 7 6 0.000238783 0.000114038 0.000217537 8 6 0.000040640 0.000096242 0.000262609 9 6 0.000040962 -0.000096920 0.000260913 10 1 0.000022180 -0.000010077 0.000047007 11 1 0.000022104 0.000010035 0.000047448 12 1 -0.000001626 -0.000009327 0.000046414 13 1 -0.000001561 0.000009206 0.000046172 14 6 0.003696595 -0.002618463 -0.004951099 15 1 0.000020889 -0.000096615 0.000166299 16 1 0.000576897 -0.000254766 -0.000831983 17 6 0.003695691 0.002623842 -0.004946902 18 1 0.000576848 0.000255645 -0.000832016 19 1 0.000020977 0.000096379 0.000166594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311204 RMS 0.002127853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001578 at pt 45 Maximum DWI gradient std dev = 0.011106942 at pt 24 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.97687 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.809929 -0.000054 0.397104 2 8 0 -3.092213 0.000261 -0.208841 3 8 0 -1.374808 -0.001830 1.743554 4 6 0 1.849717 -1.415874 -0.075015 5 6 0 0.694122 -0.738836 -0.673692 6 6 0 0.694464 0.740014 -0.672724 7 6 0 1.850546 1.415740 -0.073500 8 6 0 2.896052 0.726813 0.429356 9 6 0 2.895595 -0.728092 0.428642 10 1 0 1.830869 -2.506032 -0.073429 11 1 0 1.832371 2.505907 -0.070831 12 1 0 3.764435 1.229147 0.854486 13 1 0 3.763616 -1.231389 0.853372 14 6 0 -0.385504 -1.451176 -1.077743 15 1 0 -1.155748 -1.089718 -1.750270 16 1 0 -0.473584 -2.516223 -0.900272 17 6 0 -0.384926 1.453386 -1.075557 18 1 0 -0.472475 2.518229 -0.896611 19 1 0 -1.155568 1.093188 -1.748293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418246 0.000000 3 O 1.415013 2.600256 0.000000 4 C 3.952272 5.142570 3.962863 0.000000 5 C 2.821821 3.885703 3.265996 1.467036 0.000000 6 C 2.822094 3.886045 3.266591 2.517880 1.478850 7 C 3.952849 5.143225 3.964101 2.831615 2.517885 8 C 4.761894 6.065847 4.527503 2.437276 2.865892 9 C 4.761616 6.065536 4.526897 1.349287 2.462059 10 H 4.444855 5.525991 4.455202 1.090322 2.185290 11 H 4.445801 5.527100 4.457211 3.921822 3.491047 12 H 5.726575 7.046591 5.358877 3.395034 3.954125 13 H 5.726148 7.046109 5.357951 2.135169 3.463571 14 C 2.511954 3.191854 3.322506 2.450087 1.355094 15 H 2.495302 2.704432 3.665827 3.456252 2.168907 16 H 3.130512 3.697024 3.758217 2.699916 2.138686 17 C 2.512339 3.192518 3.323388 3.771919 2.476223 18 H 3.131171 3.698137 3.759704 4.641634 3.466859 19 H 2.495214 2.704625 3.666078 4.257581 2.816458 6 7 8 9 10 6 C 0.000000 7 C 1.467038 0.000000 8 C 2.462061 1.349285 0.000000 9 C 2.865889 2.437271 1.454905 0.000000 10 H 3.491043 3.921822 3.440740 2.132320 0.000000 11 H 2.185288 1.090321 2.132319 3.440737 5.011940 12 H 3.463573 2.135169 1.089570 2.183349 4.307118 13 H 3.954123 3.395030 2.183349 1.089571 2.493830 14 C 2.476224 3.771953 4.217061 3.682073 2.652108 15 H 2.816435 4.257543 4.946477 4.614304 3.706430 16 H 3.466870 4.641709 4.862061 4.039157 2.448321 17 C 1.355086 2.450076 3.682051 4.217023 4.646612 18 H 2.138673 2.699892 4.039101 4.861974 5.588043 19 H 2.168917 3.456254 4.614327 4.946517 4.967732 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 4.307115 2.460537 0.000000 14 C 4.646649 5.304681 4.581781 0.000000 15 H 4.967684 6.030761 5.567689 1.084536 0.000000 16 H 5.588129 5.921805 4.762345 1.083318 1.795204 17 C 2.652109 4.581763 5.304639 2.904563 2.741674 18 H 2.448342 4.762297 5.921701 3.974487 3.769996 19 H 3.706404 5.567708 6.030812 2.741610 2.182906 16 17 18 19 16 H 0.000000 17 C 3.974466 0.000000 18 H 5.034453 1.083318 0.000000 19 H 3.769892 1.084530 1.795194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9296172 0.6906005 0.6472964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1660731266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 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) = 0.498871731679E-03 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008637441 -0.000008489 0.009670672 2 8 -0.000978632 0.000002198 -0.000616933 3 8 0.000123439 -0.000000979 0.002630725 4 6 0.000253354 -0.000074955 0.000188693 5 6 0.000016221 -0.000349456 -0.000533053 6 6 0.000016491 0.000351044 -0.000532131 7 6 0.000253119 0.000074856 0.000190765 8 6 0.000053731 0.000078578 0.000305047 9 6 0.000054079 -0.000079303 0.000303425 10 1 0.000020786 -0.000006594 0.000046887 11 1 0.000020739 0.000006552 0.000047250 12 1 -0.000004418 -0.000007643 0.000054897 13 1 -0.000004336 0.000007520 0.000054635 14 6 0.003762775 -0.002449440 -0.005139209 15 1 0.000042303 -0.000097529 0.000107270 16 1 0.000601818 -0.000234309 -0.000875723 17 6 0.003761842 0.002455288 -0.005135075 18 1 0.000601767 0.000235243 -0.000875714 19 1 0.000042364 0.000097417 0.000107573 ------------------------------------------------------------------- Cartesian Forces: Max 0.009670672 RMS 0.002189183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008589949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.22111 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.818622 -0.000062 0.406903 2 8 0 -3.094223 0.000264 -0.209990 3 8 0 -1.374727 -0.001833 1.749000 4 6 0 1.850528 -1.416006 -0.074478 5 6 0 0.694090 -0.739846 -0.675249 6 6 0 0.694432 0.741029 -0.674278 7 6 0 1.851355 1.415872 -0.072958 8 6 0 2.896144 0.727109 0.430198 9 6 0 2.895688 -0.728390 0.429479 10 1 0 1.831491 -2.506202 -0.071980 11 1 0 1.832991 2.506076 -0.069372 12 1 0 3.764275 1.228971 0.856361 13 1 0 3.763459 -1.231217 0.855238 14 6 0 -0.375116 -1.457336 -1.091591 15 1 0 -1.155978 -1.091332 -1.748623 16 1 0 -0.454652 -2.525127 -0.927854 17 6 0 -0.374541 1.459561 -1.089394 18 1 0 -0.453543 2.527166 -0.924189 19 1 0 -1.155798 1.094803 -1.746639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416938 0.000000 3 O 1.413602 2.606591 0.000000 4 C 3.962232 5.145361 3.965756 0.000000 5 C 2.834088 3.887871 3.271337 1.468151 0.000000 6 C 2.834363 3.888213 3.271932 2.519745 1.480875 7 C 3.962811 5.146015 3.966992 2.831879 2.519750 8 C 4.770570 6.068166 4.528900 2.437407 2.867580 9 C 4.770292 6.067857 4.528295 1.348758 2.463247 10 H 4.453469 5.528479 4.457316 1.090365 2.185778 11 H 4.454418 5.529584 4.459320 3.922124 3.492878 12 H 5.734220 7.048817 5.359200 3.394819 3.955769 13 H 5.733793 7.048337 5.358278 2.134907 3.464803 14 C 2.540244 3.208638 3.344647 2.447390 1.353267 15 H 2.505247 2.704768 3.669909 3.456479 2.167585 16 H 3.165114 3.722938 3.791979 2.696711 2.137907 17 C 2.540625 3.209294 3.345523 3.774900 2.480097 18 H 3.165775 3.724044 3.793463 4.645359 3.471657 19 H 2.505156 2.704958 3.670154 4.258905 2.817072 6 7 8 9 10 6 C 0.000000 7 C 1.468152 0.000000 8 C 2.463249 1.348757 0.000000 9 C 2.867576 2.437403 1.455499 0.000000 10 H 3.492874 3.922124 3.440925 2.131805 0.000000 11 H 2.185777 1.090364 2.131804 3.440922 5.012278 12 H 3.464806 2.134907 1.089556 2.183560 4.306854 13 H 3.955768 3.394815 2.183560 1.089556 2.493557 14 C 2.480099 3.774932 4.217675 3.680105 2.647421 15 H 2.817052 4.258871 4.947088 4.614309 3.706475 16 H 3.471667 4.645427 4.863042 4.036755 2.441173 17 C 1.353261 2.447379 3.680085 4.217642 4.650697 18 H 2.137894 2.696688 4.036704 4.862963 5.593070 19 H 2.167594 3.456481 4.614331 4.947125 4.969467 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 4.306851 2.460188 0.000000 14 C 4.650731 5.305216 4.579201 0.000000 15 H 4.969423 6.031470 5.567811 1.084156 0.000000 16 H 5.593148 5.922501 4.758790 1.083197 1.794795 17 C 2.647421 4.579185 5.305179 2.916898 2.748142 18 H 2.441188 4.758746 5.922408 3.988788 3.777120 19 H 3.706451 5.567829 6.031519 2.748083 2.186136 16 17 18 19 16 H 0.000000 17 C 3.988766 0.000000 18 H 5.052295 1.083196 0.000000 19 H 3.777024 1.084150 1.794784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9151194 0.6882387 0.6458916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8506025075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 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) = -0.475523286013E-03 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-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 16 -0.008534273 -0.000007319 0.009658357 2 8 -0.000965315 0.000001474 -0.000496999 3 8 -0.000050953 -0.000001743 0.002730077 4 6 0.000257571 -0.000038829 0.000157012 5 6 0.000098514 -0.000292885 -0.000578913 6 6 0.000098803 0.000294460 -0.000578233 7 6 0.000257487 0.000038744 0.000158656 8 6 0.000063379 0.000059539 0.000341947 9 6 0.000063705 -0.000060305 0.000340440 10 1 0.000018892 -0.000003335 0.000044745 11 1 0.000018871 0.000003299 0.000045045 12 1 -0.000007190 -0.000005901 0.000061799 13 1 -0.000007105 0.000005773 0.000061536 14 6 0.003682894 -0.002167270 -0.005143485 15 1 0.000065038 -0.000090570 0.000048616 16 1 0.000596344 -0.000200154 -0.000879887 17 6 0.003681982 0.002173357 -0.005139746 18 1 0.000596279 0.000201111 -0.000879854 19 1 0.000065079 0.000090556 0.000048887 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658357 RMS 0.002167719 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= -0.0001869065 Current lowest Hessian eigenvalue = 0.0000547775 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007309181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.46535 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.827308 -0.000069 0.416810 2 8 0 -3.096233 0.000267 -0.210890 3 8 0 -1.375031 -0.001837 1.754724 4 6 0 1.851339 -1.416058 -0.074030 5 6 0 0.694367 -0.740669 -0.676958 6 6 0 0.694711 0.741856 -0.675985 7 6 0 1.852167 1.415923 -0.072506 8 6 0 2.896271 0.727339 0.431164 9 6 0 2.895815 -0.728622 0.430440 10 1 0 1.832073 -2.506282 -0.070577 11 1 0 1.833573 2.506154 -0.067959 12 1 0 3.764016 1.228836 0.858493 13 1 0 3.763203 -1.231087 0.857362 14 6 0 -0.364902 -1.462795 -1.105662 15 1 0 -1.155128 -1.092866 -1.748552 16 1 0 -0.435761 -2.533125 -0.955900 17 6 0 -0.364330 1.465037 -1.103456 18 1 0 -0.434654 2.535197 -0.952232 19 1 0 -1.154948 1.096339 -1.746560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415690 0.000000 3 O 1.412293 2.612696 0.000000 4 C 3.972203 5.148124 3.969109 0.000000 5 C 2.846694 3.890355 3.277401 1.469100 0.000000 6 C 2.846970 3.890697 3.277996 2.521255 1.482525 7 C 3.972782 5.148776 3.970342 2.831981 2.521260 8 C 4.779282 6.070501 4.530732 2.437468 2.869035 9 C 4.779003 6.070192 4.530130 1.348328 2.464315 10 H 4.462031 5.530884 4.459763 1.090400 2.186197 11 H 4.462982 5.531988 4.461764 3.922257 3.494357 12 H 5.741794 7.050956 5.359813 3.394613 3.957184 13 H 5.741368 7.050479 5.358896 2.134696 3.465890 14 C 2.568291 3.225110 3.366982 2.445031 1.351779 15 H 2.516907 2.706886 3.675818 3.456490 2.166331 16 H 3.199549 3.748497 3.825850 2.693763 2.137264 17 C 2.568667 3.225759 3.367852 3.777514 2.483522 18 H 3.200209 3.749595 3.827331 4.648593 3.475883 19 H 2.516813 2.707073 3.676060 4.259960 2.817555 6 7 8 9 10 6 C 0.000000 7 C 1.469101 0.000000 8 C 2.464317 1.348327 0.000000 9 C 2.869032 2.437464 1.455961 0.000000 10 H 3.494354 3.922257 3.441012 2.131347 0.000000 11 H 2.186196 1.090399 2.131346 3.441008 5.012436 12 H 3.465892 2.134697 1.089537 2.183723 4.306586 13 H 3.957183 3.394609 2.183723 1.089538 2.493282 14 C 2.483523 3.777542 4.218267 3.678437 2.643287 15 H 2.817536 4.259927 4.947539 4.614198 3.706307 16 H 3.475891 4.648654 4.863847 4.034547 2.434663 17 C 1.351773 2.445021 3.678420 4.218237 4.654288 18 H 2.137253 2.693741 4.034500 4.863777 5.597488 19 H 2.166340 3.456491 4.614219 4.947575 4.970924 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 4.306583 2.459923 0.000000 14 C 4.654318 5.305728 4.576943 0.000000 15 H 4.970882 6.031995 5.567753 1.083795 0.000000 16 H 5.597558 5.923049 4.755472 1.083077 1.794473 17 C 2.643285 4.576928 5.305696 2.927833 2.753976 18 H 2.434673 4.755432 5.922965 4.001543 3.783656 19 H 3.706284 5.567770 6.032042 2.753922 2.189206 16 17 18 19 16 H 0.000000 17 C 4.001522 0.000000 18 H 5.068324 1.083077 0.000000 19 H 3.783568 1.083789 1.794462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008899 0.6857913 0.6445149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5359028404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000420 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 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) = -0.142502891129E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 16 -0.008192349 -0.000006256 0.009385393 2 8 -0.000929722 0.000000830 -0.000348565 3 8 -0.000248075 -0.000002313 0.002762380 4 6 0.000257225 -0.000010640 0.000124356 5 6 0.000189164 -0.000237677 -0.000630476 6 6 0.000189455 0.000239282 -0.000629990 7 6 0.000257273 0.000010592 0.000125679 8 6 0.000067493 0.000042811 0.000373927 9 6 0.000067772 -0.000043616 0.000372557 10 1 0.000016913 -0.000000745 0.000041348 11 1 0.000016916 0.000000713 0.000041598 12 1 -0.000009901 -0.000004344 0.000067499 13 1 -0.000009824 0.000004213 0.000067246 14 6 0.003510596 -0.001826791 -0.005019001 15 1 0.000085764 -0.000076511 -0.000005313 16 1 0.000567927 -0.000159585 -0.000853870 17 6 0.003509731 0.001832930 -0.005015835 18 1 0.000567845 0.000160524 -0.000853841 19 1 0.000085795 0.000076584 -0.000005091 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385393 RMS 0.002090899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532720 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.70959 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.835960 -0.000075 0.426810 2 8 0 -3.098252 0.000268 -0.211494 3 8 0 -1.375795 -0.001843 1.760746 4 6 0 1.852168 -1.416048 -0.073664 5 6 0 0.694981 -0.741334 -0.678891 6 6 0 0.695326 0.742526 -0.677918 7 6 0 1.852996 1.415913 -0.072137 8 6 0 2.896418 0.727518 0.432269 9 6 0 2.895963 -0.728804 0.431542 10 1 0 1.832626 -2.506291 -0.069229 11 1 0 1.834126 2.506163 -0.066603 12 1 0 3.763648 1.228738 0.860915 13 1 0 3.762836 -1.230993 0.859776 14 6 0 -0.354846 -1.467509 -1.119957 15 1 0 -1.153260 -1.094094 -1.750018 16 1 0 -0.417176 -2.540107 -0.984150 17 6 0 -0.354276 1.469769 -1.117743 18 1 0 -0.416071 2.542212 -0.980478 19 1 0 -1.153080 1.097571 -1.748022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414501 0.000000 3 O 1.411078 2.618509 0.000000 4 C 3.982178 5.150884 3.973007 0.000000 5 C 2.859668 3.893206 3.284325 1.469905 0.000000 6 C 2.859945 3.893549 3.284921 2.522468 1.483860 7 C 3.982759 5.151536 3.974240 2.831962 2.522472 8 C 4.787987 6.072840 4.533059 2.437479 2.870284 9 C 4.787709 6.072532 4.532457 1.347978 2.465267 10 H 4.470536 5.533229 4.462626 1.090427 2.186549 11 H 4.471489 5.534334 4.464626 3.922258 3.495538 12 H 5.749264 7.053004 5.360773 3.394420 3.958396 13 H 5.748838 7.052528 5.359859 2.134528 3.466842 14 C 2.596064 3.241288 3.389538 2.443008 1.350558 15 H 2.530126 2.710660 3.683476 3.456359 2.165121 16 H 3.233499 3.773416 3.859558 2.691174 2.136741 17 C 2.596435 3.241932 3.390404 3.779740 2.486465 18 H 3.234157 3.774508 3.861035 4.651348 3.479521 19 H 2.530029 2.710846 3.683716 4.260665 2.817790 6 7 8 9 10 6 C 0.000000 7 C 1.469905 0.000000 8 C 2.465269 1.347977 0.000000 9 C 2.870282 2.437475 1.456323 0.000000 10 H 3.495535 3.922258 3.441029 2.130943 0.000000 11 H 2.186547 1.090427 2.130942 3.441026 5.012455 12 H 3.466844 2.134528 1.089516 2.183852 4.306328 13 H 3.958396 3.394416 2.183852 1.089517 2.493020 14 C 2.486466 3.779764 4.218800 3.677036 2.639722 15 H 2.817772 4.260633 4.947782 4.613984 3.706058 16 H 3.479528 4.651403 4.864517 4.032604 2.428957 17 C 1.350552 2.442998 3.677021 4.218775 4.657357 18 H 2.136730 2.691151 4.032561 4.864454 5.601285 19 H 2.165128 3.456359 4.614005 4.947817 4.971982 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.306325 2.459731 0.000000 14 C 4.657384 5.306185 4.574996 0.000000 15 H 4.971942 6.032288 5.567564 1.083458 0.000000 16 H 5.601348 5.923491 4.752509 1.082957 1.794249 17 C 2.639718 4.574984 5.306157 2.937279 2.758902 18 H 2.428961 4.752472 5.923417 4.012614 3.789243 19 H 3.706035 5.567581 6.032333 2.758855 2.191666 16 17 18 19 16 H 0.000000 17 C 4.012594 0.000000 18 H 5.082321 1.082957 0.000000 19 H 3.789163 1.083453 1.794239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869255 0.6832565 0.6431670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2223024604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 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) = -0.232982815209E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-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 16 -0.007690979 -0.000005268 0.008933879 2 8 -0.000882310 0.000000256 -0.000185887 3 8 -0.000454709 -0.000002742 0.002746433 4 6 0.000255378 0.000007815 0.000091976 5 6 0.000282589 -0.000188711 -0.000688281 6 6 0.000282885 0.000190372 -0.000687942 7 6 0.000255539 -0.000007815 0.000093061 8 6 0.000065331 0.000029587 0.000401737 9 6 0.000065549 -0.000030422 0.000400512 10 1 0.000015125 0.000001022 0.000037190 11 1 0.000015148 -0.000001051 0.000037400 12 1 -0.000012626 -0.000003109 0.000072384 13 1 -0.000012563 0.000002973 0.000072150 14 6 0.003281851 -0.001467431 -0.004805215 15 1 0.000102847 -0.000057283 -0.000052283 16 1 0.000523557 -0.000118124 -0.000806151 17 6 0.003281052 0.001473481 -0.004802703 18 1 0.000523463 0.000119023 -0.000806140 19 1 0.000102873 0.000057427 -0.000052121 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933879 RMS 0.001978509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006031010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 1.95382 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.844543 -0.000081 0.436883 2 8 0 -3.100288 0.000268 -0.211754 3 8 0 -1.377092 -0.001849 1.767090 4 6 0 1.853032 -1.415999 -0.073384 5 6 0 0.695965 -0.741867 -0.681126 6 6 0 0.696311 0.743064 -0.680152 7 6 0 1.853860 1.415864 -0.071854 8 6 0 2.896567 0.727659 0.433534 9 6 0 2.896113 -0.728948 0.432804 10 1 0 1.833161 -2.506252 -0.067948 11 1 0 1.834663 2.506123 -0.065315 12 1 0 3.763151 1.228668 0.863672 13 1 0 3.762341 -1.230928 0.862525 14 6 0 -0.344943 -1.471444 -1.134466 15 1 0 -1.150424 -1.094820 -1.752988 16 1 0 -0.399146 -2.546001 -1.012352 17 6 0 -0.344375 1.473722 -1.132245 18 1 0 -0.398043 2.548140 -1.008677 19 1 0 -1.150243 1.098305 -1.750988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413374 0.000000 3 O 1.409952 2.623973 0.000000 4 C 3.992149 5.153672 3.977544 0.000000 5 C 2.873043 3.896487 3.292257 1.470580 0.000000 6 C 2.873321 3.896832 3.292854 2.523434 1.484931 7 C 3.992731 5.154325 3.978778 2.831863 2.523437 8 C 4.796639 6.075176 4.535936 2.437458 2.871345 9 C 4.796361 6.074869 4.535335 1.347695 2.466101 10 H 4.478980 5.535544 4.465996 1.090448 2.186837 11 H 4.479936 5.536650 4.467998 3.922173 3.496469 12 H 5.756579 7.054948 5.362129 3.394244 3.959424 13 H 5.756154 7.054474 5.361217 2.134395 3.467665 14 C 2.623519 3.257186 3.412340 2.441323 1.349551 15 H 2.544758 2.715988 3.692819 3.456150 2.163936 16 H 3.266675 3.797448 3.892863 2.689028 2.136324 17 C 2.623884 3.257825 3.413204 3.781569 2.488905 18 H 3.267329 3.798534 3.894337 4.653655 3.482570 19 H 2.544658 2.716174 3.693057 4.260955 2.817680 6 7 8 9 10 6 C 0.000000 7 C 1.470581 0.000000 8 C 2.466103 1.347695 0.000000 9 C 2.871344 2.437455 1.456607 0.000000 10 H 3.496467 3.922173 3.441003 2.130594 0.000000 11 H 2.186835 1.090448 2.130593 3.441000 5.012377 12 H 3.467667 2.134395 1.089493 2.183955 4.306089 13 H 3.959424 3.394241 2.183955 1.089494 2.492783 14 C 2.488906 3.781590 4.219249 3.675877 2.636746 15 H 2.817663 4.260924 4.947772 4.613676 3.705844 16 H 3.482575 4.653703 4.865097 4.030991 2.424185 17 C 1.349546 2.441314 3.675864 4.219228 4.659891 18 H 2.136314 2.689006 4.030952 4.865042 5.604474 19 H 2.163942 3.456150 4.613696 4.947807 4.972540 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.306086 2.459596 0.000000 14 C 4.659915 5.306561 4.573358 0.000000 15 H 4.972502 6.032307 5.567288 1.083150 0.000000 16 H 5.604529 5.923876 4.750006 1.082832 1.794126 17 C 2.636740 4.573347 5.306539 2.945166 2.762688 18 H 2.424185 4.749971 5.923812 4.021902 3.793578 19 H 3.705821 5.567305 6.032351 2.762646 2.193126 16 17 18 19 16 H 0.000000 17 C 4.021884 0.000000 18 H 5.094143 1.082832 0.000000 19 H 3.793507 1.083145 1.794116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8732183 0.6806335 0.6418478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9099056513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 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) = -0.317802414389E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007089928 -0.000004318 0.008365749 2 8 -0.000830292 -0.000000269 -0.000020235 3 8 -0.000659940 -0.000003076 0.002696325 4 6 0.000253780 0.000016942 0.000059448 5 6 0.000374104 -0.000147608 -0.000750033 6 6 0.000374393 0.000149311 -0.000749811 7 6 0.000254047 -0.000016880 0.000060369 8 6 0.000056938 0.000019919 0.000426098 9 6 0.000057078 -0.000020770 0.000425017 10 1 0.000013703 0.000001990 0.000032480 11 1 0.000013744 -0.000002008 0.000032661 12 1 -0.000015464 -0.000002233 0.000076764 13 1 -0.000015412 0.000002092 0.000076554 14 6 0.003021873 -0.001117613 -0.004531401 15 1 0.000115645 -0.000035340 -0.000091125 16 1 0.000469496 -0.000079682 -0.000744127 17 6 0.003021177 0.001123481 -0.004529565 18 1 0.000469398 0.000080534 -0.000744136 19 1 0.000115661 0.000035527 -0.000091031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365749 RMS 0.001845080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661185 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.19805 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.853019 -0.000086 0.447001 2 8 0 -3.102354 0.000267 -0.211625 3 8 0 -1.378998 -0.001858 1.773780 4 6 0 1.853948 -1.415931 -0.073199 5 6 0 0.697357 -0.742290 -0.683736 6 6 0 0.697703 0.743492 -0.682761 7 6 0 1.854777 1.415797 -0.071666 8 6 0 2.896698 0.727771 0.434981 9 6 0 2.896244 -0.729062 0.434247 10 1 0 1.833698 -2.506187 -0.066758 11 1 0 1.835202 2.506057 -0.064119 12 1 0 3.762499 1.228617 0.866821 13 1 0 3.761691 -1.230882 0.865665 14 6 0 -0.335197 -1.474579 -1.149164 15 1 0 -1.146670 -1.094892 -1.757414 16 1 0 -0.381893 -2.550776 -1.040260 17 6 0 -0.334632 1.476876 -1.146938 18 1 0 -0.380793 2.552948 -1.036583 19 1 0 -1.146489 1.098386 -1.755412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412313 0.000000 3 O 1.408915 2.629030 0.000000 4 C 4.002103 5.156521 3.982823 0.000000 5 C 2.886840 3.900267 3.301345 1.471139 0.000000 6 C 2.887118 3.900614 3.301943 2.524198 1.485782 7 C 4.002685 5.157176 3.984058 2.831729 2.524201 8 C 4.805177 6.077499 4.539418 2.437424 2.872231 9 C 4.804900 6.077191 4.538818 1.347469 2.466813 10 H 4.487357 5.537862 4.469974 1.090463 2.187068 11 H 4.488315 5.538972 4.471979 3.922044 3.497195 12 H 5.763679 7.056777 5.363920 3.394089 3.960277 13 H 5.763255 7.056303 5.363009 2.134290 3.468359 14 C 2.650595 3.272813 3.435408 2.439979 1.348717 15 H 2.560659 2.722781 3.703787 3.455915 2.162764 16 H 3.298815 3.820388 3.925561 2.687390 2.136004 17 C 2.650954 3.273450 3.436270 3.783005 2.490833 18 H 3.299463 3.821470 3.927033 4.655553 3.485039 19 H 2.560557 2.722968 3.704024 4.260780 2.817151 6 7 8 9 10 6 C 0.000000 7 C 1.471140 0.000000 8 C 2.466814 1.347468 0.000000 9 C 2.872230 2.437421 1.456834 0.000000 10 H 3.497193 3.922044 3.440959 2.130301 0.000000 11 H 2.187066 1.090462 2.130300 3.440956 5.012245 12 H 3.468361 2.134291 1.089470 2.184039 4.305880 13 H 3.960278 3.394086 2.184039 1.089470 2.492584 14 C 2.490834 3.783023 4.219598 3.674942 2.634374 15 H 2.817134 4.260750 4.947476 4.613281 3.705761 16 H 3.485044 4.655595 4.865631 4.029763 2.420442 17 C 1.348713 2.439969 3.674931 4.219581 4.661891 18 H 2.135995 2.687369 4.029729 4.865583 5.607083 19 H 2.162770 3.455915 4.613300 4.947510 4.972525 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.305877 2.459500 0.000000 14 C 4.661911 5.306842 4.572026 0.000000 15 H 4.972489 6.032018 5.566960 1.082875 0.000000 16 H 5.607132 5.924251 4.748048 1.082701 1.794099 17 C 2.634367 4.572017 5.306825 2.951455 2.765154 18 H 2.420438 4.748017 5.924196 4.029358 3.796433 19 H 3.705738 5.566977 6.032062 2.765118 2.193279 16 17 18 19 16 H 0.000000 17 C 4.029341 0.000000 18 H 5.103726 1.082701 0.000000 19 H 3.796370 1.082870 1.794090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597575 0.6779230 0.6405564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5986738188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 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) = -0.396358903453E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006435195 -0.000003412 0.007728703 2 8 -0.000778197 -0.000000741 0.000139673 3 8 -0.000854907 -0.000003336 0.002622354 4 6 0.000253378 0.000018527 0.000025743 5 6 0.000459227 -0.000114277 -0.000811872 6 6 0.000459518 0.000116035 -0.000811741 7 6 0.000253725 -0.000018399 0.000026550 8 6 0.000042837 0.000013374 0.000447544 9 6 0.000042898 -0.000014230 0.000446603 10 1 0.000012792 0.000002303 0.000027233 11 1 0.000012847 -0.000002312 0.000027389 12 1 -0.000018495 -0.000001694 0.000080813 13 1 -0.000018459 0.000001549 0.000080630 14 6 0.002749131 -0.000797740 -0.004219905 15 1 0.000124034 -0.000013109 -0.000121367 16 1 0.000411180 -0.000046739 -0.000674137 17 6 0.002748552 0.000803340 -0.004218706 18 1 0.000411086 0.000047531 -0.000674172 19 1 0.000124046 0.000013331 -0.000121337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728703 RMS 0.001701419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332754 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.44227 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.861338 -0.000090 0.457128 2 8 0 -3.104465 0.000264 -0.211062 3 8 0 -1.381588 -0.001867 1.780839 4 6 0 1.854936 -1.415866 -0.073131 5 6 0 0.699188 -0.742620 -0.686789 6 6 0 0.699535 0.743829 -0.685814 7 6 0 1.855766 1.415732 -0.071595 8 6 0 2.896787 0.727862 0.436634 9 6 0 2.896333 -0.729156 0.435897 10 1 0 1.834261 -2.506114 -0.065699 11 1 0 1.835767 2.505984 -0.063053 12 1 0 3.761658 1.228577 0.870427 13 1 0 3.760852 -1.230849 0.869263 14 6 0 -0.325622 -1.476918 -1.164007 15 1 0 -1.142059 -1.094208 -1.763223 16 1 0 -0.365598 -2.554443 -1.067645 17 6 0 -0.325059 1.479235 -1.161778 18 1 0 -0.364501 2.556649 -1.063967 19 1 0 -1.141877 1.097712 -1.761223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411326 0.000000 3 O 1.407968 2.633625 0.000000 4 C 4.012018 5.159467 3.988945 0.000000 5 C 2.901067 3.904608 3.311727 1.471594 0.000000 6 C 2.901345 3.904958 3.312328 2.524799 1.486449 7 C 4.012601 5.160125 3.990184 2.831598 2.524801 8 C 4.813532 6.079797 4.543555 2.437393 2.872950 9 C 4.813255 6.079489 4.542954 1.347290 2.467398 10 H 4.495660 5.540223 4.474667 1.090470 2.187249 11 H 4.496619 5.541338 4.476676 3.921910 3.497755 12 H 5.770488 7.058471 5.366174 3.393961 3.960967 13 H 5.770064 7.057996 5.365264 2.134210 3.468927 14 C 2.677223 3.288181 3.458751 2.438969 1.348023 15 H 2.577677 2.730954 3.716310 3.455698 2.161600 16 H 3.329699 3.842090 3.957492 2.686296 2.135773 17 C 2.677576 3.288817 3.459612 3.784063 2.492255 18 H 3.330341 3.843170 3.958964 4.657094 3.486957 19 H 2.577571 2.731143 3.716549 4.260119 2.816158 6 7 8 9 10 6 C 0.000000 7 C 1.471594 0.000000 8 C 2.467400 1.347289 0.000000 9 C 2.872950 2.437390 1.457018 0.000000 10 H 3.497753 3.921910 3.440916 2.130065 0.000000 11 H 2.187247 1.090470 2.130064 3.440913 5.012100 12 H 3.468928 2.134211 1.089446 2.184107 4.305707 13 H 3.960969 3.393958 2.184106 1.089447 2.492430 14 C 2.492255 3.784078 4.219838 3.674213 2.632607 15 H 2.816142 4.260089 4.946877 4.612808 3.705880 16 H 3.486962 4.657130 4.866163 4.028959 2.417770 17 C 1.348020 2.438960 3.674204 4.219825 4.663374 18 H 2.135764 2.686276 4.028929 4.866122 5.609159 19 H 2.161605 3.455697 4.612827 4.946910 4.971897 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.305704 2.459426 0.000000 14 C 4.663391 5.307023 4.570996 0.000000 15 H 4.971862 6.031408 5.566613 1.082634 0.000000 16 H 5.609202 5.924661 4.746694 1.082563 1.794159 17 C 2.632599 4.570989 5.307009 2.956155 2.766195 18 H 2.417762 4.746666 5.924614 4.034995 3.797672 19 H 3.705857 5.566629 6.031451 2.766163 2.191921 16 17 18 19 16 H 0.000000 17 C 4.034980 0.000000 18 H 5.111094 1.082563 0.000000 19 H 3.797617 1.082630 1.794151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465299 0.6751288 0.6392913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2884902564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 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) = -0.468480761748E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005762442 -0.000002547 0.007060175 2 8 -0.000728796 -0.000001165 0.000287074 3 8 -0.001032555 -0.000003542 0.002532110 4 6 0.000254483 0.000015037 -0.000010114 5 6 0.000533810 -0.000087962 -0.000869227 6 6 0.000534098 0.000089773 -0.000869162 7 6 0.000254898 -0.000014844 -0.000009390 8 6 0.000023938 0.000009311 0.000466362 9 6 0.000023931 -0.000010158 0.000465545 10 1 0.000012501 0.000002148 0.000021353 11 1 0.000012565 -0.000002149 0.000021492 12 1 -0.000021745 -0.000001434 0.000084562 13 1 -0.000021723 0.000001287 0.000084402 14 6 0.002477421 -0.000521588 -0.003888447 15 1 0.000128266 0.000007212 -0.000143078 16 1 0.000353086 -0.000020522 -0.000601332 17 6 0.002476984 0.000526864 -0.003887828 18 1 0.000353001 0.000021245 -0.000601393 19 1 0.000128280 -0.000006965 -0.000143106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060175 RMS 0.001555566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004997043 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.68649 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.869450 -0.000093 0.467220 2 8 0 -3.106632 0.000260 -0.210027 3 8 0 -1.384928 -0.001878 1.788282 4 6 0 1.856014 -1.415817 -0.073212 5 6 0 0.701480 -0.742874 -0.690342 6 6 0 0.701829 0.744090 -0.689367 7 6 0 1.856847 1.415684 -0.071673 8 6 0 2.896809 0.727937 0.438519 9 6 0 2.896355 -0.729234 0.437779 10 1 0 1.834883 -2.506051 -0.064831 11 1 0 1.836392 2.505921 -0.062178 12 1 0 3.760588 1.228541 0.874554 13 1 0 3.759782 -1.230820 0.873384 14 6 0 -0.316232 -1.478496 -1.178939 15 1 0 -1.136668 -1.092732 -1.770311 16 1 0 -0.350388 -2.557061 -1.094298 17 6 0 -0.315670 1.480834 -1.176708 18 1 0 -0.349292 2.559301 -1.090621 19 1 0 -1.136485 1.096249 -1.768314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410419 0.000000 3 O 1.407114 2.637709 0.000000 4 C 4.021869 5.162543 3.996010 0.000000 5 C 2.915709 3.909562 3.323516 1.471955 0.000000 6 C 2.915987 3.909914 3.324120 2.525270 1.486964 7 C 4.022452 5.163206 3.997252 2.831501 2.525271 8 C 4.821626 6.082059 4.548381 2.437376 2.873514 9 C 4.821349 6.081749 4.547779 1.347151 2.467857 10 H 4.503885 5.542675 4.480189 1.090471 2.187386 11 H 4.504846 5.543797 4.482206 3.921803 3.498183 12 H 5.776920 7.060008 5.368908 3.393861 3.961505 13 H 5.776497 7.059532 5.367997 2.134151 3.469372 14 C 2.703331 3.303308 3.482372 2.438281 1.347444 15 H 2.595646 2.740416 3.730306 3.455529 2.160445 16 H 3.359163 3.862475 3.988547 2.685752 2.135622 17 C 2.703678 3.303944 3.483233 3.784772 2.493195 18 H 3.359798 3.863555 3.990020 4.658332 3.488366 19 H 2.595537 2.740607 3.730547 4.258979 2.814696 6 7 8 9 10 6 C 0.000000 7 C 1.471955 0.000000 8 C 2.467859 1.347150 0.000000 9 C 2.873515 2.437374 1.457171 0.000000 10 H 3.498181 3.921802 3.440890 2.129887 0.000000 11 H 2.187384 1.090471 2.129885 3.440888 5.011973 12 H 3.469374 2.134151 1.089425 2.184161 4.305574 13 H 3.961507 3.393859 2.184161 1.089425 2.492328 14 C 2.493194 3.784784 4.219970 3.673674 2.631425 15 H 2.814680 4.258950 4.945979 4.612273 3.706244 16 H 3.488370 4.658363 4.866726 4.028591 2.416156 17 C 1.347440 2.438273 3.673668 4.219961 4.664375 18 H 2.135615 2.685734 4.028565 4.866692 5.610762 19 H 2.160450 3.455527 4.612292 4.946012 4.970658 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.305571 2.459362 0.000000 14 C 4.664389 5.307104 4.570259 0.000000 15 H 4.970625 6.030485 5.566275 1.082428 0.000000 16 H 5.610799 5.925140 4.745965 1.082420 1.794294 17 C 2.631416 4.570253 5.307094 2.959331 2.765799 18 H 2.416146 4.745941 5.925101 4.038898 3.797273 19 H 3.706222 5.566290 6.030527 2.765771 2.188982 16 17 18 19 16 H 0.000000 17 C 4.038885 0.000000 18 H 5.116363 1.082420 0.000000 19 H 3.797225 1.082424 1.794286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8335196 0.6722577 0.6380505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9791722308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 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) = -0.534301554899E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005099344 -0.000001728 0.006389595 2 8 -0.000683373 -0.000001540 0.000417004 3 8 -0.001187601 -0.000003707 0.002431057 4 6 0.000256942 0.000009047 -0.000048519 5 6 0.000594424 -0.000067531 -0.000917755 6 6 0.000594723 0.000069381 -0.000917745 7 6 0.000257403 -0.000008787 -0.000047858 8 6 0.000001446 0.000007034 0.000482469 9 6 0.000001380 -0.000007863 0.000481757 10 1 0.000012886 0.000001721 0.000014772 11 1 0.000012957 -0.000001714 0.000014899 12 1 -0.000025179 -0.000001375 0.000087906 13 1 -0.000025170 0.000001226 0.000087768 14 6 0.002216948 -0.000296983 -0.003551202 15 1 0.000128853 0.000023920 -0.000156724 16 1 0.000298622 -0.000001246 -0.000529733 17 6 0.002216662 0.000301905 -0.003551078 18 1 0.000298556 0.000001899 -0.000529819 19 1 0.000128868 -0.000023660 -0.000156798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006389595 RMS 0.001413371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004634616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 2.93070 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.877301 -0.000095 0.477228 2 8 0 -3.108869 0.000254 -0.208492 3 8 0 -1.389073 -0.001890 1.796117 4 6 0 1.857203 -1.415795 -0.073480 5 6 0 0.704240 -0.743066 -0.694435 6 6 0 0.704590 0.744290 -0.693460 7 6 0 1.858038 1.415663 -0.071938 8 6 0 2.896736 0.728001 0.440660 9 6 0 2.896282 -0.729302 0.439917 10 1 0 1.835606 -2.506008 -0.064235 11 1 0 1.837120 2.505879 -0.061576 12 1 0 3.759247 1.228504 0.879266 13 1 0 3.758441 -1.230791 0.878088 14 6 0 -0.307038 -1.479380 -1.193888 15 1 0 -1.130592 -1.090504 -1.778537 16 1 0 -0.336316 -2.558732 -1.120041 17 6 0 -0.306476 1.481738 -1.191658 18 1 0 -0.335223 2.561005 -1.116366 19 1 0 -1.130409 1.094034 -1.776545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409600 0.000000 3 O 1.406357 2.641242 0.000000 4 C 4.031626 5.165781 4.004101 0.000000 5 C 2.930726 3.915158 3.336788 1.472234 0.000000 6 C 2.931004 3.915514 3.337395 2.525640 1.487356 7 C 4.032209 5.166449 4.005349 2.831458 2.525641 8 C 4.829378 6.084267 4.553918 2.437382 2.873938 9 C 4.829102 6.083956 4.553314 1.347046 2.468196 10 H 4.512035 5.545268 4.486655 1.090466 2.187488 11 H 4.512997 5.546399 4.488680 3.921743 3.498509 12 H 5.782886 7.061362 5.372122 3.393790 3.961905 13 H 5.782464 7.060884 5.371208 2.134107 3.469705 14 C 2.728853 3.318219 3.506267 2.437888 1.346958 15 H 2.614391 2.751068 3.745670 3.455424 2.159305 16 H 3.387112 3.881544 4.018671 2.685726 2.135543 17 C 2.729194 3.318857 3.507131 3.785172 2.493698 18 H 3.387740 3.882627 4.020148 4.659322 3.489325 19 H 2.614280 2.751263 3.745914 4.257405 2.812798 6 7 8 9 10 6 C 0.000000 7 C 1.472234 0.000000 8 C 2.468198 1.347045 0.000000 9 C 2.873939 2.437380 1.457303 0.000000 10 H 3.498508 3.921742 3.440890 2.129762 0.000000 11 H 2.187486 1.090466 2.129760 3.440888 5.011887 12 H 3.469706 2.134107 1.089405 2.184203 4.305481 13 H 3.961908 3.393788 2.184203 1.089406 2.492277 14 C 2.493697 3.785181 4.220006 3.673308 2.630780 15 H 2.812784 4.257377 4.944812 4.611693 3.706860 16 H 3.489329 4.659348 4.867343 4.028644 2.415523 17 C 1.346954 2.437881 3.673303 4.219999 4.664946 18 H 2.135536 2.685709 4.028622 4.867315 5.611960 19 H 2.159309 3.455422 4.611711 4.944845 4.968858 11 12 13 14 15 11 H 0.000000 12 H 2.492276 0.000000 13 H 4.305478 2.459296 0.000000 14 C 4.664957 5.307097 4.569792 0.000000 15 H 4.968826 6.029282 5.565966 1.082257 0.000000 16 H 5.611992 5.925709 4.745839 1.082272 1.794488 17 C 2.630771 4.569788 5.307091 2.961118 2.764059 18 H 2.415511 4.745818 5.925677 4.041227 3.795339 19 H 3.706838 5.565982 6.029323 2.764034 2.184538 16 17 18 19 16 H 0.000000 17 C 4.041215 0.000000 18 H 5.119739 1.082272 0.000000 19 H 3.795297 1.082253 1.794481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8207071 0.6693197 0.6368308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6704851225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 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) = -0.594155198121E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 16 -0.004466893 -0.000000955 0.005739761 2 8 -0.000642120 -0.000001871 0.000526146 3 8 -0.001316514 -0.000003842 0.002323084 4 6 0.000260318 0.000002770 -0.000088923 5 6 0.000638844 -0.000051870 -0.000954057 6 6 0.000639148 0.000053736 -0.000954094 7 6 0.000260813 -0.000002445 -0.000088304 8 6 -0.000023260 0.000005976 0.000495382 9 6 -0.000023378 -0.000006775 0.000494761 10 1 0.000013928 0.000001194 0.000007541 11 1 0.000014004 -0.000001177 0.000007657 12 1 -0.000028707 -0.000001443 0.000090645 13 1 -0.000028709 0.000001295 0.000090526 14 6 0.001974873 -0.000126199 -0.003219383 15 1 0.000126398 0.000035987 -0.000163231 16 1 0.000250062 0.000011642 -0.000462199 17 6 0.001974758 0.000130757 -0.003219664 18 1 0.000250017 -0.000011057 -0.000462305 19 1 0.000126418 -0.000035723 -0.000163342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005739761 RMS 0.001278879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004248327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.17491 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.884842 -0.000096 0.487105 2 8 0 -3.111184 0.000247 -0.206442 3 8 0 -1.394058 -0.001905 1.804343 4 6 0 1.858519 -1.415803 -0.073979 5 6 0 0.707455 -0.743208 -0.699086 6 6 0 0.707806 0.744442 -0.698111 7 6 0 1.859356 1.415673 -0.072435 8 6 0 2.896542 0.728057 0.443076 9 6 0 2.896087 -0.729362 0.442330 10 1 0 1.836481 -2.505991 -0.064008 11 1 0 1.837999 2.505863 -0.061342 12 1 0 3.757595 1.228464 0.884606 13 1 0 3.756788 -1.230758 0.883422 14 6 0 -0.298046 -1.479667 -1.208780 15 1 0 -1.123941 -1.087632 -1.787730 16 1 0 -0.323366 -2.559597 -1.144737 17 6 0 -0.297485 1.482047 -1.206552 18 1 0 -0.322274 2.561902 -1.141067 19 1 0 -1.123756 1.091177 -1.785746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408872 0.000000 3 O 1.405699 2.644198 0.000000 4 C 4.041261 5.169206 4.013286 0.000000 5 C 2.946059 3.921405 3.351573 1.472444 0.000000 6 C 2.946336 3.921766 3.352185 2.525933 1.487650 7 C 4.041845 5.169879 4.014539 2.831477 2.525933 8 C 4.836712 6.086407 4.560169 2.437412 2.874241 9 C 4.836436 6.086093 4.559563 1.346968 2.468427 10 H 4.520119 5.548054 4.494170 1.090456 2.187562 11 H 4.521081 5.549196 4.496207 3.921741 3.498759 12 H 5.788304 7.062508 5.375802 3.393748 3.962187 13 H 5.787883 7.062026 5.374885 2.134077 3.469938 14 C 2.753739 3.332952 3.530430 2.437750 1.346548 15 H 2.633738 2.762804 3.762280 3.455387 2.158189 16 H 3.413525 3.899375 4.047869 2.686151 2.135524 17 C 2.754074 3.333594 3.531299 3.785315 2.493829 18 H 3.414146 3.900463 4.049353 4.660115 3.489905 19 H 2.633625 2.763005 3.762530 4.255474 2.810539 6 7 8 9 10 6 C 0.000000 7 C 1.472444 0.000000 8 C 2.468429 1.346968 0.000000 9 C 2.874243 2.437411 1.457420 0.000000 10 H 3.498758 3.921740 3.440920 2.129684 0.000000 11 H 2.187559 1.090455 2.129682 3.440918 5.011855 12 H 3.469940 2.134077 1.089388 2.184236 4.305427 13 H 3.962190 3.393746 2.184236 1.089388 2.492272 14 C 2.493829 3.785322 4.219961 3.673092 2.630598 15 H 2.810526 4.255447 4.943430 4.611089 3.707702 16 H 3.489908 4.660137 4.868021 4.029072 2.415738 17 C 1.346545 2.437743 3.673089 4.219957 4.665154 18 H 2.135518 2.686135 4.029054 4.867998 5.612826 19 H 2.158193 3.455386 4.611107 4.943463 4.966588 11 12 13 14 15 11 H 0.000000 12 H 2.492271 0.000000 13 H 4.305423 2.459222 0.000000 14 C 4.665164 5.307020 4.569567 0.000000 15 H 4.966558 6.027857 5.565703 1.082117 0.000000 16 H 5.612854 5.926371 4.746251 1.082123 1.794725 17 C 2.630588 4.569564 5.307017 2.961715 2.761167 18 H 2.415724 4.746234 5.926346 4.042209 3.792089 19 H 3.707681 5.565718 6.027898 2.761146 2.178809 16 17 18 19 16 H 0.000000 17 C 4.042199 0.000000 18 H 5.121500 1.082123 0.000000 19 H 3.792052 1.082113 1.794719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080697 0.6663274 0.6356284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3621517980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 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) = -0.648491188855E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003880183 -0.000000234 0.005127610 2 8 -0.000604464 -0.000002158 0.000612695 3 8 -0.001417494 -0.000003952 0.002210913 4 6 0.000263981 -0.000002244 -0.000129832 5 6 0.000666350 -0.000039963 -0.000976118 6 6 0.000666669 0.000041833 -0.000976197 7 6 0.000264492 0.000002632 -0.000129256 8 6 -0.000048713 0.000005712 0.000504288 9 6 -0.000048871 -0.000006475 0.000503740 10 1 0.000015514 0.000000692 -0.000000110 11 1 0.000015591 -0.000000668 -0.000000003 12 1 -0.000032192 -0.000001578 0.000092546 13 1 -0.000032202 0.000001432 0.000092443 14 6 0.001755519 -0.000006518 -0.002901567 15 1 0.000121637 0.000043129 -0.000163845 16 1 0.000208573 0.000019156 -0.000400519 17 6 0.001755574 0.000010710 -0.002902163 18 1 0.000208554 -0.000018638 -0.000400642 19 1 0.000121666 -0.000042866 -0.000163983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127610 RMS 0.001154633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003857797 at pt 47 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.41912 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.892033 -0.000096 0.496809 2 8 0 -3.113581 0.000238 -0.203880 3 8 0 -1.399899 -0.001921 1.812949 4 6 0 1.859974 -1.415841 -0.074751 5 6 0 0.711093 -0.743312 -0.704291 6 6 0 0.711447 0.744555 -0.703317 7 6 0 1.860814 1.415713 -0.073204 8 6 0 2.896204 0.728108 0.445777 9 6 0 2.895747 -0.729416 0.445028 10 1 0 1.837556 -2.506002 -0.064246 11 1 0 1.839079 2.505876 -0.061574 12 1 0 3.755597 1.228418 0.890600 13 1 0 3.754790 -1.230722 0.889410 14 6 0 -0.289253 -1.479481 -1.223539 15 1 0 -1.116831 -1.084281 -1.797704 16 1 0 -0.311455 -2.559817 -1.168295 17 6 0 -0.288691 1.481882 -1.221315 18 1 0 -0.310362 2.562154 -1.164630 19 1 0 -1.116644 1.087842 -1.795731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408241 0.000000 3 O 1.405141 2.646565 0.000000 4 C 4.050750 5.172833 4.023600 0.000000 5 C 2.961635 3.928283 3.367855 1.472597 0.000000 6 C 2.961912 3.928649 3.368472 2.526167 1.487868 7 C 4.051333 5.173514 4.024861 2.831554 2.526167 8 C 4.843563 6.088461 4.567121 2.437465 2.874446 9 C 4.843288 6.088144 4.566512 1.346913 2.468571 10 H 4.528154 5.551080 4.502821 1.090442 2.187613 11 H 4.529115 5.552234 4.504870 3.921794 3.498951 12 H 5.793104 7.063421 5.379926 3.393729 3.962373 13 H 5.792684 7.062935 5.379005 2.134057 3.470092 14 C 2.777964 3.347551 3.554853 2.437815 1.346201 15 H 2.653523 2.775512 3.780006 3.455411 2.157109 16 H 3.438455 3.916106 4.076194 2.686935 2.135554 17 C 2.778294 3.348200 3.555729 3.785257 2.493667 18 H 3.439068 3.917204 4.077689 4.660755 3.490185 19 H 2.653409 2.775721 3.780262 4.253288 2.808023 6 7 8 9 10 6 C 0.000000 7 C 1.472596 0.000000 8 C 2.468573 1.346913 0.000000 9 C 2.874449 2.437464 1.457524 0.000000 10 H 3.498950 3.921794 3.440977 2.129645 0.000000 11 H 2.187610 1.090442 2.129643 3.440975 5.011878 12 H 3.470093 2.134057 1.089374 2.184260 4.305405 13 H 3.962377 3.393728 2.184260 1.089374 2.492305 14 C 2.493666 3.785262 4.219858 3.673002 2.630783 15 H 2.808011 4.253262 4.941903 4.610484 3.708715 16 H 3.490187 4.660774 4.868752 4.029804 2.416622 17 C 1.346198 2.437809 3.673000 4.219857 4.665078 18 H 2.135548 2.686921 4.029789 4.868734 5.613430 19 H 2.157112 3.455410 4.610501 4.941934 4.963975 11 12 13 14 15 11 H 0.000000 12 H 2.492303 0.000000 13 H 4.305402 2.459141 0.000000 14 C 4.665086 5.306894 4.569542 0.000000 15 H 4.963947 6.026285 5.565493 1.082004 0.000000 16 H 5.613454 5.927114 4.747102 1.081975 1.794991 17 C 2.630773 4.569541 5.306894 2.961364 2.757396 18 H 2.416608 4.747088 5.927094 4.042119 3.787831 19 H 3.708695 5.565507 6.026325 2.757377 2.172124 16 17 18 19 16 H 0.000000 17 C 4.042111 0.000000 18 H 5.121972 1.081975 0.000000 19 H 3.787799 1.082001 1.794986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955837 0.6632950 0.6344387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0538889096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 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) = -0.697810454699E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-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 16 -0.003349054 0.000000432 0.004564705 2 8 -0.000569418 -0.000002404 0.000676191 3 8 -0.001490302 -0.000004044 0.002096519 4 6 0.000267198 -0.000005213 -0.000169052 5 6 0.000677811 -0.000030943 -0.000983399 6 6 0.000678140 0.000032792 -0.000983516 7 6 0.000267718 0.000005653 -0.000168514 8 6 -0.000073436 0.000005956 0.000508223 9 6 -0.000073621 -0.000006675 0.000507735 10 1 0.000017448 0.000000299 -0.000007777 11 1 0.000017525 -0.000000267 -0.000007679 12 1 -0.000035470 -0.000001737 0.000093394 13 1 -0.000035485 0.000001595 0.000093304 14 6 0.001560711 0.000068726 -0.002603925 15 1 0.000115275 0.000045750 -0.000160002 16 1 0.000174350 0.000022511 -0.000345578 17 6 0.001560940 -0.000064884 -0.002604759 18 1 0.000174355 -0.000022054 -0.000345713 19 1 0.000115313 -0.000045493 -0.000160156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564705 RMS 0.001041956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003486672 at pt 47 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.66333 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.898850 -0.000094 0.506310 2 8 0 -3.116059 0.000227 -0.200825 3 8 0 -1.406588 -0.001938 1.821913 4 6 0 1.861577 -1.415901 -0.075829 5 6 0 0.715113 -0.743387 -0.710027 6 6 0 0.715469 0.744641 -0.709054 7 6 0 1.862420 1.415776 -0.074278 8 6 0 2.895703 0.728153 0.448762 9 6 0 2.895245 -0.729466 0.448011 10 1 0 1.838874 -2.506037 -0.065032 11 1 0 1.840402 2.505914 -0.062353 12 1 0 3.753233 1.228370 0.897243 13 1 0 3.752424 -1.230684 0.896046 14 6 0 -0.280650 -1.478953 -1.238099 15 1 0 -1.109377 -1.080645 -1.808276 16 1 0 -0.300451 -2.559563 -1.190666 17 6 0 -0.280087 1.481376 -1.235880 18 1 0 -0.299356 2.561931 -1.187010 19 1 0 -1.109187 1.084223 -1.806315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407707 0.000000 3 O 1.404684 2.648351 0.000000 4 C 4.060074 5.176669 4.035049 0.000000 5 C 2.977375 3.935750 3.385570 1.472706 0.000000 6 C 2.977650 3.936122 3.386192 2.526357 1.488028 7 C 4.060655 5.177359 4.036319 2.831678 2.526356 8 C 4.849886 6.090413 4.574744 2.437536 2.874577 9 C 4.849611 6.090092 4.574131 1.346875 2.468648 10 H 4.536161 5.554382 4.512660 1.090426 2.187645 11 H 4.537121 5.555552 4.514724 3.921896 3.499102 12 H 5.797240 7.064083 5.384462 3.393730 3.962488 13 H 5.796821 7.063592 5.383535 2.134045 3.470185 14 C 2.801527 3.362061 3.579523 2.438029 1.345906 15 H 2.673605 2.789078 3.798712 3.455479 2.156075 16 H 3.462006 3.931915 4.103731 2.687971 2.135621 17 C 2.801852 3.362720 3.580409 3.785058 2.493294 18 H 3.462612 3.933027 4.105241 4.661277 3.490242 19 H 2.673489 2.789298 3.798978 4.250958 2.805366 6 7 8 9 10 6 C 0.000000 7 C 1.472705 0.000000 8 C 2.468650 1.346875 0.000000 9 C 2.874581 2.437535 1.457619 0.000000 10 H 3.499101 3.921895 3.441055 2.129634 0.000000 11 H 2.187643 1.090426 2.129632 3.441053 5.011952 12 H 3.470187 2.134045 1.089362 2.184279 4.305409 13 H 3.962493 3.393728 2.184279 1.089362 2.492363 14 C 2.493293 3.785061 4.219720 3.673011 2.631230 15 H 2.805355 4.250934 4.940307 4.609898 3.709828 16 H 3.490244 4.661292 4.869517 4.030756 2.417980 17 C 1.345904 2.438023 3.673011 4.219721 4.664799 18 H 2.135616 2.687958 4.030744 4.869503 5.613837 19 H 2.156077 3.455478 4.609914 4.940337 4.961159 11 12 13 14 15 11 H 0.000000 12 H 2.492361 0.000000 13 H 4.305406 2.459054 0.000000 14 C 4.664805 5.306741 4.569672 0.000000 15 H 4.961134 6.024646 5.565337 1.081915 0.000000 16 H 5.613857 5.927913 4.748271 1.081831 1.795272 17 C 2.631220 4.569671 5.306743 2.960330 2.753055 18 H 2.417965 4.748260 5.927897 4.041250 3.782917 19 H 3.709809 5.565351 6.024683 2.753038 2.164869 16 17 18 19 16 H 0.000000 17 C 4.041243 0.000000 18 H 5.121495 1.081831 0.000000 19 H 3.782889 1.081912 1.795267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7832273 0.6602366 0.6332568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7454635799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 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) = -0.742620866765E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.28D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002878789 0.000001042 0.004057845 2 8 -0.000535853 -0.000002612 0.000717294 3 8 -0.001536020 -0.000004122 0.001981413 4 6 0.000269267 -0.000006025 -0.000204135 5 6 0.000675322 -0.000024095 -0.000976621 6 6 0.000675663 0.000025907 -0.000976777 7 6 0.000269787 0.000006511 -0.000203641 8 6 -0.000096060 0.000006536 0.000506318 9 6 -0.000096262 -0.000007206 0.000505874 10 1 0.000019486 0.000000061 -0.000014973 11 1 0.000019562 -0.000000021 -0.000014883 12 1 -0.000038367 -0.000001897 0.000093036 13 1 -0.000038384 0.000001760 0.000092956 14 6 0.001390274 0.000108629 -0.002330482 15 1 0.000107959 0.000044749 -0.000153136 16 1 0.000146854 0.000022917 -0.000297577 17 6 0.001390670 -0.000105116 -0.002331487 18 1 0.000146884 -0.000022514 -0.000297722 19 1 0.000108007 -0.000044502 -0.000153301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057845 RMS 0.000941214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003159841 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.90755 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.905281 -0.000091 0.515589 2 8 0 -3.118611 0.000214 -0.197316 3 8 0 -1.414095 -0.001959 1.831207 4 6 0 1.863328 -1.415977 -0.077229 5 6 0 0.719462 -0.743440 -0.716251 6 6 0 0.719820 0.744705 -0.715279 7 6 0 1.864174 1.415854 -0.075675 8 6 0 2.895031 0.728193 0.452015 9 6 0 2.894572 -0.729511 0.451261 10 1 0 1.840466 -2.506093 -0.066418 11 1 0 1.842000 2.505973 -0.063733 12 1 0 3.750496 1.228320 0.904499 13 1 0 3.749685 -1.230644 0.903296 14 6 0 -0.272220 -1.478210 -1.252407 15 1 0 -1.101679 -1.076917 -1.819281 16 1 0 -0.290202 -2.558993 -1.211846 17 6 0 -0.271654 1.480655 -1.250196 18 1 0 -0.289104 2.561392 -1.208200 19 1 0 -1.101485 1.080513 -1.817334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407268 0.000000 3 O 1.404322 2.649582 0.000000 4 C 4.069223 5.180708 4.047601 0.000000 5 C 2.993204 3.943744 3.404615 1.472781 0.000000 6 C 2.993478 3.944123 3.405245 2.526512 1.488145 7 C 4.069802 5.181408 4.048882 2.831831 2.526511 8 C 4.855660 6.092247 4.582997 2.437617 2.874657 9 C 4.855387 6.091922 4.582379 1.346849 2.468680 10 H 4.544161 5.557981 4.523698 1.090409 2.187665 11 H 4.545117 5.559167 4.525779 3.922030 3.499222 12 H 5.800695 7.064480 5.389377 3.393744 3.962554 13 H 5.800278 7.063983 5.388443 2.134039 3.470238 14 C 2.824453 3.376522 3.604425 2.438336 1.345653 15 H 2.693873 2.803391 3.818273 3.455571 2.155095 16 H 3.484321 3.946988 4.130586 2.689152 2.135713 17 C 2.824773 3.377193 3.605324 3.784768 2.492791 18 H 3.484921 3.948118 4.132114 4.661707 3.490148 19 H 2.693756 2.803623 3.818550 4.248593 2.802684 6 7 8 9 10 6 C 0.000000 7 C 1.472780 0.000000 8 C 2.468682 1.346848 0.000000 9 C 2.874660 2.437616 1.457704 0.000000 10 H 3.499222 3.922030 3.441146 2.129642 0.000000 11 H 2.187662 1.090409 2.129640 3.441145 5.012066 12 H 3.470240 2.134039 1.089353 2.184292 4.305431 13 H 3.962559 3.393743 2.184292 1.089353 2.492435 14 C 2.492790 3.784770 4.219567 3.673092 2.631835 15 H 2.802675 4.248571 4.938714 4.609346 3.710968 16 H 3.490150 4.661720 4.870292 4.031838 2.419618 17 C 1.345652 2.438331 3.673093 4.219570 4.664390 18 H 2.135708 2.689140 4.031829 4.870281 5.614101 19 H 2.155097 3.455570 4.609361 4.938742 4.958278 11 12 13 14 15 11 H 0.000000 12 H 2.492433 0.000000 13 H 4.305428 2.458965 0.000000 14 C 4.664396 5.306580 4.569909 0.000000 15 H 4.958255 6.023014 5.565231 1.081843 0.000000 16 H 5.614119 5.928735 4.749634 1.081694 1.795556 17 C 2.631825 4.569909 5.306584 2.958866 2.748450 18 H 2.419604 4.749626 5.928724 4.039879 3.777696 19 H 3.710951 5.565244 6.023049 2.748434 2.157432 16 17 18 19 16 H 0.000000 17 C 4.039873 0.000000 18 H 5.120386 1.081693 0.000000 19 H 3.777672 1.081840 1.795552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709841 0.6571656 0.6320781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4367510622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 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) = -0.783408870251E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002470849 0.000001597 0.003609745 2 8 -0.000502748 -0.000002786 0.000737556 3 8 -0.001556766 -0.000004188 0.001866859 4 6 0.000269585 -0.000005045 -0.000232917 5 6 0.000661670 -0.000018872 -0.000957402 6 6 0.000662022 0.000020632 -0.000957594 7 6 0.000270101 0.000005563 -0.000232470 8 6 -0.000115433 0.000007337 0.000498020 9 6 -0.000115645 -0.000007957 0.000497616 10 1 0.000021380 -0.000000011 -0.000021227 11 1 0.000021454 0.000000057 -0.000021145 12 1 -0.000040726 -0.000002043 0.000091415 13 1 -0.000040744 0.000001913 0.000091342 14 6 0.001242638 0.000123043 -0.002083381 15 1 0.000100258 0.000041273 -0.000144524 16 1 0.000125122 0.000021445 -0.000256271 17 6 0.001243190 -0.000119833 -0.002084509 18 1 0.000125175 -0.000021089 -0.000256422 19 1 0.000100316 -0.000041037 -0.000144692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609745 RMS 0.000852070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002903570 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15178 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.911337 -0.000086 0.524642 2 8 0 -3.121222 0.000199 -0.193407 3 8 0 -1.422371 -0.001981 1.840797 4 6 0 1.865221 -1.416059 -0.078951 5 6 0 0.724085 -0.743477 -0.722907 6 6 0 0.724446 0.744754 -0.721936 7 6 0 1.866071 1.415940 -0.077394 8 6 0 2.894187 0.728229 0.455507 9 6 0 2.893726 -0.729551 0.454750 10 1 0 1.842344 -2.506161 -0.068417 11 1 0 1.843885 2.506045 -0.065725 12 1 0 3.747397 1.228271 0.912304 13 1 0 3.746584 -1.230606 0.911095 14 6 0 -0.263944 -1.477360 -1.266429 15 1 0 -1.093818 -1.073263 -1.830584 16 1 0 -0.280556 -2.558244 -1.231868 17 6 0 -0.263373 1.479827 -1.264226 18 1 0 -0.279452 2.560672 -1.228234 19 1 0 -1.093619 1.076878 -1.828651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406918 0.000000 3 O 1.404050 2.650300 0.000000 4 C 4.078197 5.184930 4.061195 0.000000 5 C 3.009062 3.952190 3.424860 1.472833 0.000000 6 C 3.009335 3.952577 3.425498 2.526640 1.488232 7 C 4.078773 5.185641 4.062488 2.832000 2.526639 8 C 4.860893 6.093953 4.591830 2.437701 2.874704 9 C 4.860621 6.093623 4.591206 1.346830 2.468687 10 H 4.552170 5.561875 4.535899 1.090393 2.187674 11 H 4.553122 5.563080 4.538000 3.922184 3.499319 12 H 5.803483 7.064608 5.394638 3.393767 3.962590 13 H 5.803067 7.064104 5.393696 2.134036 3.470267 14 C 2.846784 3.390958 3.629539 2.438689 1.345437 15 H 2.714247 2.818339 3.838572 3.455668 2.154177 16 H 3.505560 3.961492 4.156862 2.690384 2.135820 17 C 2.847100 3.391645 3.630454 3.784434 2.492224 18 H 3.506153 3.962644 4.158414 4.662066 3.489963 19 H 2.714131 2.818588 3.838863 4.246283 2.800073 6 7 8 9 10 6 C 0.000000 7 C 1.472832 0.000000 8 C 2.468688 1.346830 0.000000 9 C 2.874708 2.437701 1.457780 0.000000 10 H 3.499319 3.922184 3.441243 2.129660 0.000000 11 H 2.187671 1.090393 2.129659 3.441241 5.012208 12 H 3.470269 2.134036 1.089345 2.184302 4.305465 13 H 3.962595 3.393766 2.184303 1.089345 2.492511 14 C 2.492223 3.784436 4.219416 3.673221 2.632511 15 H 2.800066 4.246263 4.937182 4.608839 3.712072 16 H 3.489965 4.662077 4.871051 4.032973 2.421371 17 C 1.345435 2.438685 3.673223 4.219420 4.663915 18 H 2.135815 2.690374 4.032966 4.871043 5.614267 19 H 2.154178 3.455666 4.608853 4.937208 4.955449 11 12 13 14 15 11 H 0.000000 12 H 2.492510 0.000000 13 H 4.305462 2.458878 0.000000 14 C 4.663920 5.306427 4.570211 0.000000 15 H 4.955429 6.021450 5.565164 1.081784 0.000000 16 H 5.614283 5.929551 4.751081 1.081564 1.795836 17 C 2.632502 4.570212 5.306432 2.957188 2.743842 18 H 2.421357 4.751074 5.929543 4.038243 3.772466 19 H 3.712056 5.565176 6.021482 2.743827 2.150141 16 17 18 19 16 H 0.000000 17 C 4.038238 0.000000 18 H 5.118918 1.081564 0.000000 19 H 3.772444 1.081782 1.795833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588454 0.6540932 0.6308984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277671225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 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) = -0.820622671927E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.83D-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 16 -0.002123688 0.000002096 0.003219815 2 8 -0.000469335 -0.000002928 0.000739185 3 8 -0.001555381 -0.000004244 0.001754018 4 6 0.000267721 -0.000002858 -0.000253935 5 6 0.000639787 -0.000014873 -0.000927834 6 6 0.000640153 0.000016576 -0.000928059 7 6 0.000268227 0.000003396 -0.000253539 8 6 -0.000130722 0.000008275 0.000483268 9 6 -0.000130937 -0.000008842 0.000482895 10 1 0.000022924 0.000000071 -0.000026187 11 1 0.000022995 -0.000000021 -0.000026112 12 1 -0.000042421 -0.000002171 0.000088574 13 1 -0.000042440 0.000002048 0.000088508 14 6 0.001115478 0.000121091 -0.001863198 15 1 0.000092625 0.000036432 -0.000135181 16 1 0.000108040 0.000018969 -0.000221148 17 6 0.001116167 -0.000118156 -0.001864416 18 1 0.000108114 -0.000018656 -0.000221305 19 1 0.000092693 -0.000036206 -0.000135350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219815 RMS 0.000773706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.39601 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.917042 -0.000080 0.533483 2 8 0 -3.123871 0.000181 -0.189168 3 8 0 -1.431348 -0.002006 1.850645 4 6 0 1.867245 -1.416141 -0.080976 5 6 0 0.728931 -0.743503 -0.729931 6 6 0 0.729295 0.744792 -0.728962 7 6 0 1.868099 1.416027 -0.079416 8 6 0 2.893181 0.728261 0.459196 9 6 0 2.892719 -0.729587 0.458436 10 1 0 1.844502 -2.506237 -0.070998 11 1 0 1.846050 2.506126 -0.068299 12 1 0 3.743964 1.228225 0.920568 13 1 0 3.743148 -1.230571 0.919353 14 6 0 -0.255799 -1.476486 -1.280149 15 1 0 -1.085852 -1.069803 -1.842085 16 1 0 -0.271374 -2.557420 -1.250798 17 6 0 -0.255223 1.478975 -1.277955 18 1 0 -0.270262 2.559876 -1.247178 19 1 0 -1.085645 1.073437 -1.840168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406649 0.000000 3 O 1.403858 2.650562 0.000000 4 C 4.087006 5.189308 4.075740 0.000000 5 C 3.024908 3.961007 3.446157 1.472869 0.000000 6 C 3.025178 3.961403 3.446804 2.526747 1.488295 7 C 4.087578 5.190032 4.077046 2.832169 2.526745 8 C 4.865618 6.095522 4.601192 2.437784 2.874733 9 C 4.865348 6.095187 4.600562 1.346818 2.468681 10 H 4.560201 5.566043 4.549185 1.090379 2.187675 11 H 4.561147 5.567268 4.551308 3.922345 3.499399 12 H 5.805648 7.064472 5.400219 3.393794 3.962610 13 H 5.805235 7.063960 5.399268 2.134035 3.470285 14 C 2.868582 3.405381 3.654843 2.439052 1.345250 15 H 2.734686 2.833818 3.859510 3.455754 2.153322 16 H 3.525886 3.975565 4.182658 2.691597 2.135933 17 C 2.868894 3.406087 3.655778 3.784089 2.491645 18 H 3.526473 3.976745 4.184240 4.662368 3.489734 19 H 2.734571 2.834086 3.859818 4.244093 2.797604 6 7 8 9 10 6 C 0.000000 7 C 1.472868 0.000000 8 C 2.468683 1.346818 0.000000 9 C 2.874737 2.437784 1.457848 0.000000 10 H 3.499399 3.922344 3.441339 2.129682 0.000000 11 H 2.187673 1.090378 2.129680 3.441337 5.012364 12 H 3.470286 2.134035 1.089339 2.184310 4.305504 13 H 3.962615 3.393793 2.184311 1.089339 2.492584 14 C 2.491645 3.784089 4.219277 3.673377 2.633192 15 H 2.797598 4.244075 4.935750 4.608380 3.713094 16 H 3.489736 4.662377 4.871775 4.034097 2.423114 17 C 1.345248 2.439048 3.673379 4.219281 4.663422 18 H 2.135929 2.691588 4.034092 4.871769 5.614368 19 H 2.153322 3.455752 4.608392 4.935773 4.952756 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 4.305502 2.458796 0.000000 14 C 4.663426 5.306290 4.570543 0.000000 15 H 4.952739 6.019992 5.565126 1.081735 0.000000 16 H 5.614382 5.930336 4.752523 1.081445 1.796106 17 C 2.633183 4.570544 5.306296 2.955462 2.739426 18 H 2.423101 4.752518 5.930330 4.036522 3.767449 19 H 3.713079 5.565137 6.020022 2.739411 2.143241 16 17 18 19 16 H 0.000000 17 C 4.036518 0.000000 18 H 5.117297 1.081444 0.000000 19 H 3.767428 1.081733 1.796103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7468094 0.6510279 0.6297141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8186541880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 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) = -0.854663506317E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.41D-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 16 -0.001833480 0.000002541 0.002884958 2 8 -0.000435219 -0.000003040 0.000724808 3 8 -0.001535157 -0.000004292 0.001644013 4 6 0.000263437 -0.000000075 -0.000266655 5 6 0.000612334 -0.000011820 -0.000890171 6 6 0.000612710 0.000013457 -0.000890427 7 6 0.000263935 0.000000623 -0.000266310 8 6 -0.000141446 0.000009239 0.000462523 9 6 -0.000141660 -0.000009754 0.000462182 10 1 0.000023975 0.000000273 -0.000029673 11 1 0.000024044 -0.000000220 -0.000029607 12 1 -0.000043377 -0.000002276 0.000084654 13 1 -0.000043394 0.000002162 0.000084592 14 6 0.001006208 0.000110157 -0.001669239 15 1 0.000085389 0.000031141 -0.000125829 16 1 0.000094561 0.000016135 -0.000191568 17 6 0.001007019 -0.000107465 -0.001670524 18 1 0.000094652 -0.000015859 -0.000191731 19 1 0.000085467 -0.000030925 -0.000125998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884958 RMS 0.000705021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712778 at pt 71 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.64025 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.922435 -0.000071 0.542137 2 8 0 -3.126533 0.000162 -0.184676 3 8 0 -1.440952 -0.002033 1.860714 4 6 0 1.869383 -1.416219 -0.083269 5 6 0 0.733953 -0.743520 -0.737255 6 6 0 0.734321 0.744823 -0.736288 7 6 0 1.870241 1.416109 -0.081707 8 6 0 2.892031 0.728289 0.463031 9 6 0 2.891567 -0.729619 0.462268 10 1 0 1.846915 -2.506315 -0.074096 11 1 0 1.848470 2.506209 -0.071391 12 1 0 3.740239 1.228182 0.929184 13 1 0 3.739421 -1.230540 0.927962 14 6 0 -0.247764 -1.475643 -1.293570 15 1 0 -1.077813 -1.066611 -1.853721 16 1 0 -0.262543 -2.556591 -1.268729 17 6 0 -0.247181 1.478154 -1.291388 18 1 0 -0.261421 2.559075 -1.265125 19 1 0 -1.077599 1.070265 -1.851822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406452 0.000000 3 O 1.403736 2.650435 0.000000 4 C 4.095668 5.193804 4.091126 0.000000 5 C 3.040717 3.970109 3.468351 1.472895 0.000000 6 C 3.040985 3.970515 3.469010 2.526836 1.488343 7 C 4.096235 5.194542 4.092448 2.832329 2.526835 8 C 4.869893 6.096951 4.611034 2.437861 2.874753 9 C 4.869624 6.096610 4.610397 1.346808 2.468673 10 H 4.568261 5.570444 4.563441 1.090366 2.187672 11 H 4.569199 5.571693 4.565589 3.922501 3.499466 12 H 5.807262 7.064084 5.406101 3.393821 3.962623 13 H 5.806853 7.063563 5.405139 2.134036 3.470299 14 C 2.889924 3.419790 3.680317 2.439399 1.345087 15 H 2.755182 2.849731 3.881008 3.455820 2.152529 16 H 3.545458 3.989310 4.208067 2.692745 2.136047 17 C 2.890232 3.420518 3.681276 3.783753 2.491089 18 H 3.546038 3.990523 4.209683 4.662625 3.489492 19 H 2.755069 2.850022 3.881336 4.242061 2.795317 6 7 8 9 10 6 C 0.000000 7 C 1.472894 0.000000 8 C 2.468674 1.346808 0.000000 9 C 2.874757 2.437861 1.457908 0.000000 10 H 3.499466 3.922501 3.441429 2.129703 0.000000 11 H 2.187669 1.090366 2.129701 3.441428 5.012525 12 H 3.470300 2.134036 1.089334 2.184317 4.305545 13 H 3.962628 3.393821 2.184317 1.089334 2.492649 14 C 2.491089 3.783754 4.219156 3.673543 2.633834 15 H 2.795313 4.242047 4.934437 4.607966 3.714007 16 H 3.489494 4.662632 4.872450 4.035170 2.424766 17 C 1.345086 2.439396 3.673545 4.219160 4.662942 18 H 2.136043 2.692737 4.035166 4.872446 5.614428 19 H 2.152529 3.455818 4.607977 4.934458 4.950254 11 12 13 14 15 11 H 0.000000 12 H 2.492648 0.000000 13 H 4.305542 2.458722 0.000000 14 C 4.662946 5.306173 4.570878 0.000000 15 H 4.950240 6.018660 5.565104 1.081692 0.000000 16 H 5.614440 5.931071 4.753902 1.081334 1.796363 17 C 2.633826 4.570880 5.306179 2.953798 2.735324 18 H 2.424755 4.753899 5.931067 4.034842 3.762783 19 H 3.713993 5.565114 6.018686 2.735310 2.136877 16 17 18 19 16 H 0.000000 17 C 4.034838 0.000000 18 H 5.115667 1.081333 0.000000 19 H 3.762765 1.081690 1.796361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348791 0.6479748 0.6285223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096302405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 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) = -0.885883120873E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 16 -0.001594848 0.000002943 0.002600339 2 8 -0.000400334 -0.000003133 0.000697331 3 8 -0.001499632 -0.000004336 0.001537903 4 6 0.000256733 0.000002802 -0.000271410 5 6 0.000581470 -0.000009517 -0.000846642 6 6 0.000581857 0.000011082 -0.000846928 7 6 0.000257222 -0.000002253 -0.000271115 8 6 -0.000147519 0.000010144 0.000436704 9 6 -0.000147731 -0.000010608 0.000436391 10 1 0.000024474 0.000000544 -0.000031686 11 1 0.000024541 -0.000000490 -0.000031629 12 1 -0.000043572 -0.000002355 0.000079855 13 1 -0.000043589 0.000002250 0.000079800 14 6 0.000912336 0.000095521 -0.001499855 15 1 0.000078763 0.000026022 -0.000116925 16 1 0.000083810 0.000013368 -0.000166838 17 6 0.000913255 -0.000093043 -0.001501196 18 1 0.000083916 -0.000013121 -0.000167004 19 1 0.000078849 -0.000025818 -0.000117094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600339 RMS 0.000644810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803547 at pt 71 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.88451 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.927569 -0.000060 0.550639 2 8 0 -3.129180 0.000140 -0.180012 3 8 0 -1.451105 -0.002063 1.870970 4 6 0 1.871615 -1.416289 -0.085787 5 6 0 0.739111 -0.743531 -0.744810 6 6 0 0.739483 0.744848 -0.743847 7 6 0 1.872478 1.416185 -0.084222 8 6 0 2.890763 0.728313 0.466955 9 6 0 2.890297 -0.729647 0.466190 10 1 0 1.849547 -2.506390 -0.077620 11 1 0 1.851109 2.506290 -0.074909 12 1 0 3.736276 1.228144 0.938037 13 1 0 3.735455 -1.230513 0.936809 14 6 0 -0.239814 -1.474864 -1.306712 15 1 0 -1.069716 -1.063718 -1.865459 16 1 0 -0.253970 -2.555802 -1.285772 17 6 0 -0.239223 1.477397 -1.304542 18 1 0 -0.252836 2.558312 -1.282186 19 1 0 -1.069492 1.067393 -1.863579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406314 0.000000 3 O 1.403672 2.649994 0.000000 4 C 4.104210 5.198375 4.107238 0.000000 5 C 3.056488 3.979413 3.491293 1.472915 0.000000 6 C 3.056754 3.979831 3.491964 2.526911 1.488380 7 C 4.104772 5.199129 4.108577 2.832475 2.526909 8 C 4.873792 6.098239 4.621312 2.437930 2.874770 9 C 4.873527 6.097891 4.620666 1.346800 2.468667 10 H 4.576352 5.575025 4.578532 1.090355 2.187665 11 H 4.577281 5.576299 4.580709 3.922648 3.499521 12 H 5.808416 7.063463 5.412272 3.393847 3.962634 13 H 5.808010 7.062932 5.411298 2.134037 3.470312 14 C 2.910896 3.434170 3.705945 2.439718 1.344945 15 H 2.775753 2.865993 3.903007 3.455860 2.151797 16 H 3.564429 4.002796 4.233170 2.693801 2.136159 17 C 2.911201 3.434925 3.706931 3.783441 2.490575 18 H 3.565003 4.004047 4.234827 4.662845 3.489255 19 H 2.775644 2.866312 3.903359 4.240204 2.793230 6 7 8 9 10 6 C 0.000000 7 C 1.472914 0.000000 8 C 2.468668 1.346800 0.000000 9 C 2.874774 2.437930 1.457960 0.000000 10 H 3.499521 3.922648 3.441511 2.129720 0.000000 11 H 2.187663 1.090354 2.129719 3.441510 5.012681 12 H 3.470313 2.134037 1.089330 2.184322 4.305583 13 H 3.962638 3.393847 2.184322 1.089330 2.492705 14 C 2.490574 3.783441 4.219052 3.673708 2.634415 15 H 2.793228 4.240192 4.933247 4.607591 3.714803 16 H 3.489258 4.662851 4.873069 4.036165 2.426284 17 C 1.344944 2.439715 3.673710 4.219056 4.662495 18 H 2.136155 2.693795 4.036162 4.873066 5.614464 19 H 2.151796 3.455858 4.607600 4.933265 4.947965 11 12 13 14 15 11 H 0.000000 12 H 2.492704 0.000000 13 H 4.305581 2.458657 0.000000 14 C 4.662498 5.306075 4.571199 0.000000 15 H 4.947953 6.017456 5.565087 1.081654 0.000000 16 H 5.614474 5.931747 4.755183 1.081233 1.796605 17 C 2.634408 4.571201 5.306081 2.952262 2.731595 18 H 2.426274 4.755181 5.931745 4.033272 3.758538 19 H 3.714791 5.565096 6.017479 2.731581 2.131112 16 17 18 19 16 H 0.000000 17 C 4.033269 0.000000 18 H 5.114115 1.081232 0.000000 19 H 3.758520 1.081652 1.796604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230600 0.6449364 0.6273201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2009254624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 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) = -0.914586305964E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.59D-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 16 -0.001401471 0.000003304 0.002360104 2 8 -0.000364939 -0.000003206 0.000659750 3 8 -0.001452396 -0.000004377 0.001436653 4 6 0.000247801 0.000005428 -0.000269224 5 6 0.000548876 -0.000007809 -0.000799312 6 6 0.000549272 0.000009303 -0.000799627 7 6 0.000248285 -0.000004888 -0.000268983 8 6 -0.000149191 0.000010892 0.000407033 9 6 -0.000149398 -0.000011306 0.000406747 10 1 0.000024427 0.000000834 -0.000032373 11 1 0.000024494 -0.000000780 -0.000032324 12 1 -0.000043043 -0.000002406 0.000074425 13 1 -0.000043058 0.000002309 0.000074373 14 6 0.000831606 0.000080455 -0.001352783 15 1 0.000072841 0.000021432 -0.000108715 16 1 0.000075113 0.000010897 -0.000146259 17 6 0.000832613 -0.000078168 -0.001354170 18 1 0.000075233 -0.000010677 -0.000146429 19 1 0.000072935 -0.000021237 -0.000108884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360104 RMS 0.000591908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002994961 at pt 72 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 5.12877 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.932498 -0.000047 0.559032 2 8 0 -3.131784 0.000116 -0.175258 3 8 0 -1.461729 -0.002096 1.881383 4 6 0 1.873921 -1.416351 -0.088480 5 6 0 0.744371 -0.743538 -0.752533 6 6 0 0.744747 0.744869 -0.751573 7 6 0 1.874789 1.416252 -0.086912 8 6 0 2.889405 0.728333 0.470914 9 6 0 2.888938 -0.729672 0.470146 10 1 0 1.852351 -2.506460 -0.081467 11 1 0 1.853921 2.506367 -0.078750 12 1 0 3.732131 1.228109 0.947012 13 1 0 3.731308 -1.230490 0.945778 14 6 0 -0.231927 -1.474162 -1.319604 15 1 0 -1.061556 -1.061124 -1.877291 16 1 0 -0.245581 -2.555073 -1.302046 17 6 0 -0.231326 1.476717 -1.317449 18 1 0 -0.244432 2.557611 -1.298480 19 1 0 -1.061321 1.064820 -1.875431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406224 0.000000 3 O 1.403653 2.649313 0.000000 4 C 4.112666 5.202979 4.123959 0.000000 5 C 3.072233 3.988840 3.514844 1.472932 0.000000 6 C 3.072495 3.989271 3.515530 2.526974 1.488407 7 C 4.113221 5.203750 4.125318 2.832603 2.526972 8 C 4.877403 6.099390 4.631988 2.437991 2.874787 9 C 4.877140 6.099034 4.631334 1.346792 2.468664 10 H 4.584477 5.579724 4.594317 1.090345 2.187657 11 H 4.585395 5.581027 4.596525 3.922781 3.499567 12 H 5.809210 7.062633 5.418730 3.393870 3.962645 13 H 5.808809 7.062091 5.417743 2.134038 3.470327 14 C 2.931592 3.448505 3.731716 2.440001 1.344819 15 H 2.796443 2.882531 3.925469 3.455874 2.151120 16 H 3.582940 4.016069 4.258043 2.694759 2.136265 17 C 2.931894 3.449291 3.732734 3.783156 2.490110 18 H 3.583508 4.017363 4.259747 4.663035 3.489036 19 H 2.796338 2.882881 3.925849 4.238520 2.791341 6 7 8 9 10 6 C 0.000000 7 C 1.472930 0.000000 8 C 2.468665 1.346792 0.000000 9 C 2.874790 2.437991 1.458005 0.000000 10 H 3.499567 3.922780 3.441583 2.129734 0.000000 11 H 2.187655 1.090345 2.129732 3.441582 5.012828 12 H 3.470328 2.134038 1.089326 2.184326 4.305618 13 H 3.962649 3.393870 2.184327 1.089327 2.492752 14 C 2.490110 3.783156 4.218964 3.673862 2.634927 15 H 2.791341 4.238511 4.932172 4.607247 3.715486 16 H 3.489038 4.663040 4.873632 4.037074 2.427653 17 C 1.344818 2.439999 3.673864 4.218968 4.662088 18 H 2.136262 2.694753 4.037071 4.873630 5.614485 19 H 2.151118 3.455871 4.607255 4.932188 4.945891 11 12 13 14 15 11 H 0.000000 12 H 2.492750 0.000000 13 H 4.305617 2.458599 0.000000 14 C 4.662090 5.305994 4.571494 0.000000 15 H 4.945882 6.016371 5.565065 1.081619 0.000000 16 H 5.614494 5.932363 4.756352 1.081140 1.796833 17 C 2.634920 4.571496 5.305999 2.950880 2.728250 18 H 2.427643 4.756350 5.932361 4.031847 3.754725 19 H 3.715475 5.565073 6.016391 2.728235 2.125945 16 17 18 19 16 H 0.000000 17 C 4.031845 0.000000 18 H 5.112686 1.081139 0.000000 19 H 3.754708 1.081617 1.796832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113576 0.6419124 0.6261050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8927329470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 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) = -0.941036994101E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.20D-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 16 -0.001246614 0.000003635 0.002157969 2 8 -0.000329513 -0.000003267 0.000615061 3 8 -0.001396961 -0.000004417 0.001341079 4 6 0.000237014 0.000007612 -0.000261525 5 6 0.000515798 -0.000006578 -0.000750049 6 6 0.000516203 0.000008000 -0.000750390 7 6 0.000237494 -0.000007088 -0.000261333 8 6 -0.000146970 0.000011412 0.000374867 9 6 -0.000147174 -0.000011777 0.000374611 10 1 0.000023898 0.000001098 -0.000031969 11 1 0.000023963 -0.000001045 -0.000031927 12 1 -0.000041872 -0.000002426 0.000068614 13 1 -0.000041886 0.000002337 0.000068568 14 6 0.000762034 0.000066683 -0.001225442 15 1 0.000067641 0.000017507 -0.000101294 16 1 0.000067978 0.000008813 -0.000129164 17 6 0.000763118 -0.000064563 -0.001226872 18 1 0.000068110 -0.000008615 -0.000129341 19 1 0.000067740 -0.000017321 -0.000101462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157969 RMS 0.000545278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003245963 at pt 72 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.37303 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.937282 -0.000032 0.567360 2 8 0 -3.134316 0.000089 -0.170491 3 8 0 -1.472754 -0.002132 1.891931 4 6 0 1.876281 -1.416404 -0.091298 5 6 0 0.749705 -0.743542 -0.760367 6 6 0 0.750085 0.744887 -0.759410 7 6 0 1.877153 1.416311 -0.089729 8 6 0 2.887989 0.728351 0.474853 9 6 0 2.887519 -0.729693 0.474083 10 1 0 1.855281 -2.506523 -0.085531 11 1 0 1.856859 2.506436 -0.082809 12 1 0 3.727866 1.228078 0.956001 13 1 0 3.727040 -1.230470 0.954761 14 6 0 -0.224079 -1.473539 -1.332281 15 1 0 -1.053322 -1.058811 -1.889225 16 1 0 -0.237317 -2.554415 -1.317670 17 6 0 -0.223466 1.476117 -1.330141 18 1 0 -0.236151 2.556978 -1.314126 19 1 0 -1.053073 1.062529 -1.887388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406170 0.000000 3 O 1.403667 2.648468 0.000000 4 C 4.121068 5.207572 4.141183 0.000000 5 C 3.087971 3.998319 3.538884 1.472946 0.000000 6 C 3.088231 3.998765 3.539585 2.527027 1.488429 7 C 4.121615 5.208362 4.142564 2.832715 2.527025 8 C 4.880813 6.100409 4.643037 2.438043 2.874804 9 C 4.880554 6.100045 4.642372 1.346785 2.468665 10 H 4.592636 5.584479 4.610656 1.090337 2.187648 11 H 4.593540 5.585812 4.612899 3.922897 3.499605 12 H 5.809750 7.061621 5.425480 3.393889 3.962657 13 H 5.809355 7.061067 5.424477 2.134038 3.470344 14 C 2.952105 3.462775 3.757628 2.440249 1.344707 15 H 2.817306 2.899285 3.948372 3.455862 2.150493 16 H 3.601124 4.029157 4.282755 2.695618 2.136366 17 C 2.952405 3.463595 3.758682 3.782902 2.489697 18 H 3.601685 4.030502 4.284511 4.663201 3.488838 19 H 2.817206 2.899670 3.948783 4.236999 2.789637 6 7 8 9 10 6 C 0.000000 7 C 1.472945 0.000000 8 C 2.468666 1.346785 0.000000 9 C 2.874807 2.438043 1.458045 0.000000 10 H 3.499605 3.922897 3.441646 2.129744 0.000000 11 H 2.187646 1.090337 2.129742 3.441646 5.012961 12 H 3.470344 2.134039 1.089323 2.184330 4.305649 13 H 3.962660 3.393890 2.184330 1.089323 2.492790 14 C 2.489697 3.782902 4.218889 3.674003 2.635371 15 H 2.789639 4.236992 4.931201 4.606926 3.716067 16 H 3.488841 4.663206 4.874139 4.037894 2.428874 17 C 1.344706 2.440246 3.674005 4.218892 4.661724 18 H 2.136363 2.695613 4.037892 4.874137 5.614497 19 H 2.150490 3.455860 4.606932 4.931213 4.944021 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.305647 2.458548 0.000000 14 C 4.661726 5.305925 4.571759 0.000000 15 H 4.944015 6.015391 5.565032 1.081587 0.000000 16 H 5.614505 5.932918 4.757405 1.081055 1.797045 17 C 2.635365 4.571761 5.305930 2.949657 2.725270 18 H 2.428866 4.757403 5.932916 4.030576 3.751325 19 H 3.716057 5.565038 6.015408 2.725255 2.121341 16 17 18 19 16 H 0.000000 17 C 4.030575 0.000000 18 H 5.111394 1.081054 0.000000 19 H 3.751309 1.081585 1.797044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997764 0.6389010 0.6248740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5851866698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 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) = -0.965465998178E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 16 -0.001123605 0.000003948 0.001987740 2 8 -0.000294652 -0.000003323 0.000566126 3 8 -0.001336624 -0.000004463 0.001251794 4 6 0.000224872 0.000009287 -0.000249895 5 6 0.000483158 -0.000005728 -0.000700463 6 6 0.000483570 0.000007079 -0.000700838 7 6 0.000225361 -0.000008780 -0.000249753 8 6 -0.000141562 0.000011672 0.000341569 9 6 -0.000141756 -0.000011992 0.000341333 10 1 0.000022981 0.000001309 -0.000030745 11 1 0.000023043 -0.000001257 -0.000030710 12 1 -0.000040175 -0.000002414 0.000062665 13 1 -0.000040185 0.000002334 0.000062620 14 6 0.000701924 0.000054887 -0.001115216 15 1 0.000063118 0.000014249 -0.000094654 16 1 0.000062049 0.000007117 -0.000114945 17 6 0.000703071 -0.000052918 -0.001116677 18 1 0.000062188 -0.000006938 -0.000115126 19 1 0.000063225 -0.000014069 -0.000094823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987740 RMS 0.000504050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003514882 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.61730 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.941976 -0.000014 0.575666 2 8 0 -3.136753 0.000060 -0.165779 3 8 0 -1.484120 -0.002171 1.902596 4 6 0 1.878675 -1.416448 -0.094197 5 6 0 0.755089 -0.743542 -0.768261 6 6 0 0.755475 0.744902 -0.767308 7 6 0 1.879553 1.416361 -0.092627 8 6 0 2.886543 0.728367 0.478726 9 6 0 2.886071 -0.729713 0.477953 10 1 0 1.858290 -2.506578 -0.089717 11 1 0 1.859878 2.506498 -0.086990 12 1 0 3.723538 1.228049 0.964909 13 1 0 3.722709 -1.230454 0.963661 14 6 0 -0.216250 -1.472992 -1.344776 15 1 0 -1.044994 -1.056752 -1.901276 16 1 0 -0.229133 -2.553825 -1.332750 17 6 0 -0.215624 1.475593 -1.342654 18 1 0 -0.227947 2.556415 -1.329232 19 1 0 -1.044730 1.060493 -1.899462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406141 0.000000 3 O 1.403702 2.647522 0.000000 4 C 4.129452 5.212114 4.158816 0.000000 5 C 3.103729 4.007788 3.563308 1.472959 0.000000 6 C 3.103985 4.008250 3.564028 2.527072 1.488445 7 C 4.129990 5.212925 4.160222 2.832809 2.527070 8 C 4.884110 6.101304 4.654438 2.438088 2.874820 9 C 4.883856 6.100932 4.653761 1.346777 2.468668 10 H 4.600828 5.589228 4.627426 1.090330 2.187640 11 H 4.601718 5.590595 4.629708 3.922998 3.499636 12 H 5.810137 7.060453 5.432532 3.393905 3.962668 13 H 5.809748 7.059887 5.431513 2.134038 3.470360 14 C 2.972523 3.476961 3.783680 2.440462 1.344607 15 H 2.838400 2.916206 3.971701 3.455829 2.149912 16 H 3.619093 4.042079 4.307365 2.696386 2.136461 17 C 2.972820 3.477820 3.784775 3.782675 2.489332 18 H 3.619649 4.043479 4.309181 4.663347 3.488663 19 H 2.838306 2.916631 3.972148 4.235624 2.788102 6 7 8 9 10 6 C 0.000000 7 C 1.472958 0.000000 8 C 2.468669 1.346777 0.000000 9 C 2.874823 2.438088 1.458080 0.000000 10 H 3.499637 3.922998 3.441700 2.129750 0.000000 11 H 2.187638 1.090329 2.129748 3.441700 5.013077 12 H 3.470361 2.134039 1.089319 2.184333 4.305674 13 H 3.962671 3.393905 2.184333 1.089319 2.492821 14 C 2.489332 3.782675 4.218823 3.674126 2.635752 15 H 2.788105 4.235620 4.930319 4.606621 3.716557 16 H 3.488665 4.663351 4.874595 4.038630 2.429959 17 C 1.344606 2.440460 3.674128 4.218826 4.661401 18 H 2.136458 2.696381 4.038628 4.874593 5.614506 19 H 2.149909 3.455826 4.606626 4.930329 4.942338 11 12 13 14 15 11 H 0.000000 12 H 2.492820 0.000000 13 H 4.305673 2.458503 0.000000 14 C 4.661403 5.305865 4.571991 0.000000 15 H 4.942334 6.014501 5.564982 1.081556 0.000000 16 H 5.614513 5.933416 4.758348 1.080977 1.797242 17 C 2.635747 4.571993 5.305869 2.948586 2.722624 18 H 2.429952 4.758347 5.933415 4.029454 3.748303 19 H 3.716548 5.564987 6.014515 2.722610 2.117246 16 17 18 19 16 H 0.000000 17 C 4.029453 0.000000 18 H 5.110242 1.080975 0.000000 19 H 3.748288 1.081555 1.797242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883205 0.6358994 0.6236245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2783662855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000313 0.000001 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 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) = -0.988078519367E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 16 -0.001026156 0.000004249 0.001843665 2 8 -0.000261027 -0.000003377 0.000515525 3 8 -0.001274326 -0.000004516 0.001169235 4 6 0.000211897 0.000010459 -0.000235788 5 6 0.000451667 -0.000005146 -0.000651949 6 6 0.000452092 0.000006434 -0.000652340 7 6 0.000212368 -0.000009975 -0.000235690 8 6 -0.000133693 0.000011654 0.000308310 9 6 -0.000133889 -0.000011932 0.000308115 10 1 0.000021789 0.000001451 -0.000028974 11 1 0.000021856 -0.000001403 -0.000028948 12 1 -0.000038087 -0.000002372 0.000056789 13 1 -0.000038100 0.000002299 0.000056752 14 6 0.000649798 0.000045154 -0.001019604 15 1 0.000059211 0.000011586 -0.000088744 16 1 0.000057066 0.000005762 -0.000103074 17 6 0.000650999 -0.000043311 -0.001021107 18 1 0.000057215 -0.000005600 -0.000103261 19 1 0.000059323 -0.000011415 -0.000088912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843665 RMS 0.000467518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003769396 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.86158 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.946627 0.000007 0.583984 2 8 0 -3.139073 0.000028 -0.161179 3 8 0 -1.495777 -0.002215 1.913362 4 6 0 1.881088 -1.416484 -0.097139 5 6 0 0.760506 -0.743541 -0.776173 6 6 0 0.760898 0.744916 -0.775226 7 6 0 1.881973 1.416404 -0.095568 8 6 0 2.885098 0.728381 0.482491 9 6 0 2.884624 -0.729730 0.481716 10 1 0 1.861338 -2.506624 -0.093940 11 1 0 1.862935 2.506552 -0.091210 12 1 0 3.719200 1.228024 0.973652 13 1 0 3.718368 -1.230439 0.972398 14 6 0 -0.208421 -1.472514 -1.357122 15 1 0 -1.036555 -1.054920 -1.913460 16 1 0 -0.220991 -2.553301 -1.347380 17 6 0 -0.207780 1.475138 -1.355020 18 1 0 -0.219783 2.555916 -1.343889 19 1 0 -1.036274 1.058684 -1.911672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406128 0.000000 3 O 1.403751 2.646535 0.000000 4 C 4.137848 5.216573 4.176781 0.000000 5 C 3.119529 4.017192 3.588033 1.472971 0.000000 6 C 3.119781 4.017672 3.588773 2.527109 1.488457 7 C 4.138375 5.217407 4.178214 2.832888 2.527107 8 C 4.887372 6.102086 4.666180 2.438125 2.874836 9 C 4.887122 6.101704 4.665490 1.346770 2.468674 10 H 4.609054 5.593920 4.644518 1.090324 2.187632 11 H 4.609926 5.595324 4.646845 3.923082 3.499661 12 H 5.810462 7.059159 5.439902 3.393917 3.962679 13 H 5.810080 7.058579 5.438865 2.134038 3.470377 14 C 2.992921 3.491044 3.809873 2.440644 1.344516 15 H 2.859778 2.933255 3.995452 3.455776 2.149373 16 H 3.636945 4.054845 4.331924 2.697071 2.136550 17 C 2.993215 3.491946 3.811014 3.782474 2.489011 18 H 3.637494 4.056307 4.333807 4.663476 3.488508 19 H 2.859692 2.933725 3.995939 4.234382 2.786717 6 7 8 9 10 6 C 0.000000 7 C 1.472970 0.000000 8 C 2.468675 1.346770 0.000000 9 C 2.874838 2.438125 1.458111 0.000000 10 H 3.499662 3.923082 3.441746 2.129753 0.000000 11 H 2.187630 1.090323 2.129752 3.441745 5.013177 12 H 3.470377 2.134039 1.089315 2.184335 4.305694 13 H 3.962682 3.393917 2.184336 1.089315 2.492847 14 C 2.489012 3.782474 4.218765 3.674232 2.636079 15 H 2.786722 4.234380 4.929513 4.606327 3.716971 16 H 3.488510 4.663480 4.875003 4.039288 2.430922 17 C 1.344515 2.440642 3.674233 4.218767 4.661116 18 H 2.136547 2.697068 4.039287 4.875002 5.614513 19 H 2.149369 3.455773 4.606330 4.929520 4.940823 11 12 13 14 15 11 H 0.000000 12 H 2.492846 0.000000 13 H 4.305693 2.458463 0.000000 14 C 4.661117 5.305810 4.572191 0.000000 15 H 4.940821 6.013688 5.564914 1.081528 0.000000 16 H 5.614519 5.933862 4.759189 1.080904 1.797425 17 C 2.636075 4.572193 5.305813 2.947653 2.720278 18 H 2.430917 4.759189 5.933861 4.028469 3.745619 19 H 3.716964 5.564917 6.013698 2.720263 2.113605 16 17 18 19 16 H 0.000000 17 C 4.028468 0.000000 18 H 5.109219 1.080903 0.000000 19 H 3.745604 1.081526 1.797426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769939 0.6329044 0.6223537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9723156705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000316 0.000001 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 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) = -0.100906014478E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.52D-09 Max=7.82D-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 16 -0.000948743 0.000004544 0.001720749 2 8 -0.000229141 -0.000003430 0.000465534 3 8 -0.001212588 -0.000004579 0.001093499 4 6 0.000198649 0.000011188 -0.000220506 5 6 0.000421827 -0.000004797 -0.000605569 6 6 0.000422245 0.000006021 -0.000605972 7 6 0.000199128 -0.000010722 -0.000220461 8 6 -0.000124168 0.000011401 0.000276131 9 6 -0.000124360 -0.000011642 0.000275961 10 1 0.000020425 0.000001524 -0.000026900 11 1 0.000020493 -0.000001479 -0.000026880 12 1 -0.000035744 -0.000002306 0.000051155 13 1 -0.000035758 0.000002240 0.000051124 14 6 0.000604425 0.000037288 -0.000936407 15 1 0.000055836 0.000009425 -0.000083467 16 1 0.000052836 0.000004694 -0.000093100 17 6 0.000605692 -0.000035564 -0.000937964 18 1 0.000052991 -0.000004542 -0.000093286 19 1 0.000055954 -0.000009264 -0.000083642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720749 RMS 0.000435120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003990926 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 6.10585 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.951277 0.000031 0.592343 2 8 0 -3.141262 -0.000007 -0.156734 3 8 0 -1.507688 -0.002261 1.924218 4 6 0 1.883509 -1.416513 -0.100094 5 6 0 0.765941 -0.743538 -0.784071 6 6 0 0.766338 0.744928 -0.783129 7 6 0 1.884400 1.416439 -0.098521 8 6 0 2.883679 0.728393 0.486116 9 6 0 2.883201 -0.729745 0.485339 10 1 0 1.864390 -2.506662 -0.098135 11 1 0 1.865998 2.506596 -0.095402 12 1 0 3.714898 1.228000 0.982166 13 1 0 3.714062 -1.230427 0.980907 14 6 0 -0.200579 -1.472098 -1.369342 15 1 0 -1.027989 -1.053287 -1.925789 16 1 0 -0.212865 -2.552837 -1.361633 17 6 0 -0.199921 1.474745 -1.367261 18 1 0 -0.211631 2.555478 -1.358173 19 1 0 -1.027690 1.057076 -1.924029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406123 0.000000 3 O 1.403805 2.645550 0.000000 4 C 4.146281 5.220921 4.195016 0.000000 5 C 3.135391 4.026490 3.612991 1.472983 0.000000 6 C 3.135638 4.026989 3.613754 2.527140 1.488466 7 C 4.146796 5.221780 4.196480 2.832953 2.527138 8 C 4.890663 6.102765 4.678258 2.438156 2.874851 9 C 4.890419 6.102371 4.677554 1.346762 2.468681 10 H 4.617313 5.598509 4.661850 1.090318 2.187626 11 H 4.618165 5.599953 4.664225 3.923152 3.499680 12 H 5.810801 7.057764 5.447606 3.393925 3.962689 13 H 5.810428 7.057169 5.446550 2.134038 3.470393 14 C 3.013356 3.505009 3.836208 2.440799 1.344433 15 H 2.881480 2.950403 4.019617 3.455708 2.148872 16 H 3.654755 4.067460 4.356469 2.697683 2.136633 17 C 3.013648 3.505960 3.837400 3.782296 2.488730 18 H 3.655295 4.068992 4.358427 4.663592 3.488372 19 H 2.881403 2.950923 4.020150 4.233257 2.785467 6 7 8 9 10 6 C 0.000000 7 C 1.472982 0.000000 8 C 2.468681 1.346762 0.000000 9 C 2.874853 2.438156 1.458138 0.000000 10 H 3.499681 3.923152 3.441784 2.129754 0.000000 11 H 2.187623 1.090317 2.129753 3.441783 5.013259 12 H 3.470393 2.134038 1.089311 2.184336 4.305709 13 H 3.962692 3.393925 2.184337 1.089311 2.492869 14 C 2.488730 3.782296 4.218711 3.674320 2.636358 15 H 2.785473 4.233257 4.928774 4.606043 3.717321 16 H 3.488375 4.663595 4.875369 4.039876 2.431778 17 C 1.344433 2.440797 3.674321 4.218714 4.660864 18 H 2.136631 2.697680 4.039875 4.875368 5.614518 19 H 2.148867 3.455704 4.606044 4.928779 4.939458 11 12 13 14 15 11 H 0.000000 12 H 2.492868 0.000000 13 H 4.305708 2.458427 0.000000 14 C 4.660866 5.305759 4.572361 0.000000 15 H 4.939459 6.012941 5.564828 1.081501 0.000000 16 H 5.614524 5.934260 4.759939 1.080836 1.797595 17 C 2.636354 4.572362 5.305762 2.946843 2.718197 18 H 2.431774 4.759939 5.934260 4.027606 3.743236 19 H 3.717314 5.564830 6.012948 2.718182 2.110364 16 17 18 19 16 H 0.000000 17 C 4.027606 0.000000 18 H 5.108316 1.080835 0.000000 19 H 3.743221 1.081499 1.797596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6658014 0.6299132 0.6210589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6670687749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000319 0.000001 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 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) = -0.102858084504E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.35D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.75D-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 16 -0.000886571 0.000004854 0.001614739 2 8 -0.000199528 -0.000003497 0.000417925 3 8 -0.001153362 -0.000004657 0.001024611 4 6 0.000185651 0.000011548 -0.000205151 5 6 0.000393969 -0.000004606 -0.000562059 6 6 0.000394397 0.000005770 -0.000562497 7 6 0.000186135 -0.000011105 -0.000205145 8 6 -0.000113712 0.000010970 0.000245826 9 6 -0.000113904 -0.000011175 0.000245685 10 1 0.000018994 0.000001539 -0.000024712 11 1 0.000019060 -0.000001496 -0.000024699 12 1 -0.000033270 -0.000002220 0.000045883 13 1 -0.000033281 0.000002160 0.000045853 14 6 0.000564797 0.000031012 -0.000863775 15 1 0.000052912 0.000007676 -0.000078733 16 1 0.000049204 0.000003848 -0.000084642 17 6 0.000566110 -0.000029393 -0.000865365 18 1 0.000049366 -0.000003708 -0.000084837 19 1 0.000053034 -0.000007521 -0.000078908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614739 RMS 0.000406389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165344 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 6.35012 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.955953 0.000059 0.600761 2 8 0 -3.143309 -0.000046 -0.152475 3 8 0 -1.519824 -0.002313 1.935155 4 6 0 1.885927 -1.416536 -0.103038 5 6 0 0.771382 -0.743532 -0.791928 6 6 0 0.771787 0.744939 -0.790992 7 6 0 1.886826 1.416469 -0.101466 8 6 0 2.882306 0.728403 0.489578 9 6 0 2.881826 -0.729759 0.488799 10 1 0 1.867421 -2.506691 -0.102253 11 1 0 1.869041 2.506633 -0.099518 12 1 0 3.710671 1.227978 0.990403 13 1 0 3.709831 -1.230416 0.989138 14 6 0 -0.192713 -1.471736 -1.381453 15 1 0 -1.019288 -1.051832 -1.938270 16 1 0 -0.204735 -2.552426 -1.375566 17 6 0 -0.192037 1.474406 -1.379396 18 1 0 -0.203474 2.555092 -1.372140 19 1 0 -1.018968 1.055646 -1.936541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406122 0.000000 3 O 1.403860 2.644600 0.000000 4 C 4.154771 5.225141 4.213479 0.000000 5 C 3.151328 4.035651 3.638134 1.472995 0.000000 6 C 3.151569 4.036171 3.638921 2.527165 1.488471 7 C 4.155272 5.226028 4.214977 2.833006 2.527164 8 C 4.894037 6.103352 4.690671 2.438181 2.874865 9 C 4.893799 6.102947 4.689952 1.346755 2.468689 10 H 4.625604 5.602964 4.679356 1.090312 2.187620 11 H 4.626433 5.604453 4.681785 3.923208 3.499695 12 H 5.811216 7.056291 5.455662 3.393930 3.962698 13 H 5.810853 7.055680 5.454583 2.134037 3.470408 14 C 3.033870 3.518845 3.862682 2.440930 1.344358 15 H 2.903531 2.967622 4.044187 3.455627 2.148405 16 H 3.672575 4.079928 4.381029 2.698229 2.136711 17 C 3.034159 3.519850 3.863931 3.782139 2.488483 18 H 3.673108 4.081537 4.383070 4.663695 3.488254 19 H 2.903465 2.968198 4.044770 4.232237 2.784337 6 7 8 9 10 6 C 0.000000 7 C 1.472994 0.000000 8 C 2.468689 1.346755 0.000000 9 C 2.874867 2.438182 1.458162 0.000000 10 H 3.499696 3.923208 3.441815 2.129753 0.000000 11 H 2.187618 1.090311 2.129752 3.441814 5.013326 12 H 3.470408 2.134038 1.089307 2.184336 4.305720 13 H 3.962700 3.393930 2.184337 1.089307 2.492888 14 C 2.488484 3.782139 4.218662 3.674392 2.636596 15 H 2.784345 4.232239 4.928094 4.605766 3.717614 16 H 3.488257 4.663698 4.875697 4.040399 2.432539 17 C 1.344358 2.440928 3.674393 4.218664 4.660643 18 H 2.136708 2.698227 4.040399 4.875696 5.614523 19 H 2.148400 3.455623 4.605766 4.928096 4.938228 11 12 13 14 15 11 H 0.000000 12 H 2.492887 0.000000 13 H 4.305719 2.458395 0.000000 14 C 4.660645 5.305710 4.572503 0.000000 15 H 4.938231 6.012251 5.564725 1.081476 0.000000 16 H 5.614528 5.934616 4.760605 1.080773 1.797752 17 C 2.636593 4.572505 5.305713 2.946143 2.716351 18 H 2.432536 4.760606 5.934615 4.026854 3.741117 19 H 3.717608 5.564726 6.012255 2.716335 2.107478 16 17 18 19 16 H 0.000000 17 C 4.026854 0.000000 18 H 5.107520 1.080771 0.000000 19 H 3.741103 1.081474 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547491 0.6269237 0.6197377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3626656342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000323 0.000001 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 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) = -0.104679711488E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.78D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000835844 0.000005180 0.001522328 2 8 -0.000172475 -0.000003574 0.000373975 3 8 -0.001098032 -0.000004752 0.000962306 4 6 0.000173270 0.000011626 -0.000190398 5 6 0.000368360 -0.000004524 -0.000521990 6 6 0.000368794 0.000005638 -0.000522452 7 6 0.000173759 -0.000011204 -0.000190436 8 6 -0.000102924 0.000010406 0.000217884 9 6 -0.000103111 -0.000010580 0.000217767 10 1 0.000017573 0.000001508 -0.000022560 11 1 0.000017640 -0.000001470 -0.000022554 12 1 -0.000030780 -0.000002119 0.000041059 13 1 -0.000030792 0.000002065 0.000041033 14 6 0.000530022 0.000026029 -0.000800097 15 1 0.000050370 0.000006259 -0.000074459 16 1 0.000046061 0.000003176 -0.000077423 17 6 0.000531381 -0.000024508 -0.000801725 18 1 0.000046230 -0.000003049 -0.000077623 19 1 0.000050499 -0.000006108 -0.000074636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522328 RMS 0.000380926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004294407 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 6.59439 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.960677 0.000090 0.609249 2 8 0 -3.145208 -0.000088 -0.148418 3 8 0 -1.532168 -0.002369 1.946164 4 6 0 1.888339 -1.416553 -0.105958 5 6 0 0.776823 -0.743526 -0.799727 6 6 0 0.777235 0.744948 -0.798798 7 6 0 1.889245 1.416493 -0.104386 8 6 0 2.880996 0.728412 0.492860 9 6 0 2.880513 -0.729771 0.492080 10 1 0 1.870413 -2.506713 -0.106263 11 1 0 1.872045 2.506663 -0.103526 12 1 0 3.706545 1.227958 0.998332 13 1 0 3.705702 -1.230406 0.997061 14 6 0 -0.184820 -1.471422 -1.393465 15 1 0 -1.010445 -1.050534 -1.950901 16 1 0 -0.196591 -2.552063 -1.389219 17 6 0 -0.184123 1.474116 -1.391434 18 1 0 -0.195299 2.554755 -1.385830 19 1 0 -1.010102 1.054373 -1.949206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406120 0.000000 3 O 1.403911 2.643705 0.000000 4 C 4.163331 5.229223 4.232138 0.000000 5 C 3.167346 4.044654 3.663423 1.473007 0.000000 6 C 3.167582 4.045198 3.664238 2.527185 1.488474 7 C 4.163817 5.230139 4.233673 2.833047 2.527184 8 C 4.897530 6.103858 4.703419 2.438202 2.874879 9 C 4.897300 6.103441 4.702683 1.346747 2.468697 10 H 4.633926 5.607263 4.696994 1.090307 2.187616 11 H 4.634730 5.608801 4.699483 3.923251 3.499705 12 H 5.811752 7.054761 5.464084 3.393932 3.962706 13 H 5.811400 7.054132 5.462981 2.134037 3.470423 14 C 3.054486 3.532544 3.889292 2.441039 1.344290 15 H 2.925940 2.984894 4.069147 3.455537 2.147972 16 H 3.690442 4.092250 4.405620 2.698716 2.136783 17 C 3.054772 3.533608 3.890603 3.781999 2.488266 18 H 3.690965 4.093944 4.407753 4.663787 3.488150 19 H 2.925884 2.985532 4.069787 4.231312 2.783315 6 7 8 9 10 6 C 0.000000 7 C 1.473006 0.000000 8 C 2.468697 1.346747 0.000000 9 C 2.874881 2.438203 1.458184 0.000000 10 H 3.499706 3.923252 3.441840 2.129751 0.000000 11 H 2.187613 1.090306 2.129750 3.441839 5.013377 12 H 3.470423 2.134037 1.089302 2.184336 4.305727 13 H 3.962708 3.393932 2.184337 1.089302 2.492904 14 C 2.488267 3.781999 4.218616 3.674451 2.636797 15 H 2.783325 4.231316 4.927467 4.605496 3.717861 16 H 3.488153 4.663790 4.875990 4.040866 2.433215 17 C 1.344289 2.441038 3.674452 4.218618 4.660449 18 H 2.136781 2.698715 4.040866 4.875990 5.614528 19 H 2.147966 3.455532 4.605495 4.927467 4.937119 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.305726 2.458364 0.000000 14 C 4.660450 5.305664 4.572622 0.000000 15 H 4.937124 6.011614 5.564610 1.081452 0.000000 16 H 5.614532 5.934933 4.761197 1.080714 1.797898 17 C 2.636795 4.572623 5.305666 2.945539 2.714713 18 H 2.433213 4.761198 5.934933 4.026198 3.739235 19 H 3.717856 5.564609 6.011615 2.714697 2.104908 16 17 18 19 16 H 0.000000 17 C 4.026199 0.000000 18 H 5.106820 1.080712 0.000000 19 H 3.739220 1.081450 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438442 0.6239341 0.6183880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0591631893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000328 0.000001 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 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) = -0.106385277082E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.61D-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 16 -0.000793611 0.000005531 0.001440929 2 8 -0.000148145 -0.000003669 0.000334450 3 8 -0.001047409 -0.000004869 0.000906232 4 6 0.000161798 0.000011499 -0.000176756 5 6 0.000345107 -0.000004516 -0.000485601 6 6 0.000345542 0.000005578 -0.000486085 7 6 0.000162295 -0.000011096 -0.000176833 8 6 -0.000092294 0.000009758 0.000192600 9 6 -0.000092481 -0.000009903 0.000192509 10 1 0.000016221 0.000001451 -0.000020537 11 1 0.000016289 -0.000001414 -0.000020537 12 1 -0.000028368 -0.000002011 0.000036724 13 1 -0.000028379 0.000001963 0.000036702 14 6 0.000499398 0.000022084 -0.000744086 15 1 0.000048145 0.000005108 -0.000070569 16 1 0.000043317 0.000002645 -0.000071217 17 6 0.000500807 -0.000020650 -0.000745755 18 1 0.000043492 -0.000002525 -0.000071420 19 1 0.000048277 -0.000004965 -0.000070748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440929 RMS 0.000358381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 68 Maximum DWI gradient std dev = 0.004381255 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 6.83867 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.965461 0.000125 0.617811 2 8 0 -3.146960 -0.000133 -0.144569 3 8 0 -1.544708 -0.002430 1.957236 4 6 0 1.890740 -1.416566 -0.108845 5 6 0 0.782258 -0.743517 -0.807455 6 6 0 0.782678 0.744956 -0.806534 7 6 0 1.891655 1.416512 -0.107274 8 6 0 2.879761 0.728420 0.495955 9 6 0 2.879275 -0.729782 0.495173 10 1 0 1.873356 -2.506729 -0.110147 11 1 0 1.875002 2.506686 -0.107411 12 1 0 3.702543 1.227939 1.005936 13 1 0 3.701695 -1.230397 1.004661 14 6 0 -0.176897 -1.471150 -1.405385 15 1 0 -1.001463 -1.049375 -1.963675 16 1 0 -0.188426 -2.551743 -1.402621 17 6 0 -0.176177 1.473868 -1.403383 18 1 0 -0.187101 2.554460 -1.399273 19 1 0 -1.001095 1.053241 -1.962015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406117 0.000000 3 O 1.403958 2.642877 0.000000 4 C 4.171970 5.233162 4.250974 0.000000 5 C 3.183449 4.053491 3.688834 1.473019 0.000000 6 C 3.183677 4.054061 3.689680 2.527201 1.488473 7 C 4.172438 5.234111 4.252551 2.833078 2.527200 8 C 4.901167 6.104296 4.716505 2.438219 2.874891 9 C 4.900946 6.103865 4.715750 1.346740 2.468706 10 H 4.642279 5.611397 4.714737 1.090302 2.187612 11 H 4.643054 5.612988 4.717293 3.923283 3.499710 12 H 5.812438 7.053192 5.472881 3.393931 3.962713 13 H 5.812099 7.052543 5.471751 2.134036 3.470437 14 C 3.075213 3.546100 3.916027 2.441131 1.344227 15 H 2.948696 3.002201 4.094478 3.455439 2.147569 16 H 3.708372 4.104427 4.430252 2.699152 2.136850 17 C 3.075496 3.547230 3.917408 3.781875 2.488076 18 H 3.708884 4.106215 4.432487 4.663869 3.488060 19 H 2.948653 3.002906 4.095178 4.230472 2.782390 6 7 8 9 10 6 C 0.000000 7 C 1.473017 0.000000 8 C 2.468706 1.346741 0.000000 9 C 2.874893 2.438219 1.458203 0.000000 10 H 3.499712 3.923284 3.441860 2.129748 0.000000 11 H 2.187610 1.090301 2.129746 3.441859 5.013415 12 H 3.470437 2.134037 1.089297 2.184335 4.305730 13 H 3.962715 3.393932 2.184336 1.089297 2.492918 14 C 2.488077 3.781876 4.218573 3.674498 2.636968 15 H 2.782401 4.230479 4.926889 4.605236 3.718067 16 H 3.488063 4.663872 4.876252 4.041281 2.433816 17 C 1.344227 2.441130 3.674498 4.218575 4.660278 18 H 2.136848 2.699150 4.041281 4.876252 5.614531 19 H 2.147562 3.455435 4.605233 4.926887 4.936118 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.305729 2.458337 0.000000 14 C 4.660279 5.305620 4.572719 0.000000 15 H 4.936126 6.011025 5.564484 1.081430 0.000000 16 H 5.614535 5.935215 4.761723 1.080658 1.798031 17 C 2.636967 4.572720 5.305622 2.945018 2.713260 18 H 2.433815 4.761724 5.935215 4.025628 3.737562 19 H 3.718063 5.564482 6.011024 2.713243 2.102617 16 17 18 19 16 H 0.000000 17 C 4.025629 0.000000 18 H 5.106204 1.080656 0.000000 19 H 3.737547 1.081428 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330944 0.6209438 0.6170082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7566381269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000333 0.000001 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 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) = -0.107987899154E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 16 -0.000757675 0.000005913 0.001368670 2 8 -0.000126548 -0.000003782 0.000299662 3 8 -0.001001826 -0.000005008 0.000855869 4 6 0.000151410 0.000011234 -0.000164475 5 6 0.000324207 -0.000004547 -0.000452927 6 6 0.000324649 0.000005569 -0.000453435 7 6 0.000151912 -0.000010849 -0.000164589 8 6 -0.000082194 0.000009090 0.000170080 9 6 -0.000082378 -0.000009211 0.000170013 10 1 0.000014980 0.000001376 -0.000018710 11 1 0.000015049 -0.000001342 -0.000018715 12 1 -0.000026089 -0.000001901 0.000032878 13 1 -0.000026102 0.000001857 0.000032859 14 6 0.000472324 0.000018973 -0.000694700 15 1 0.000046188 0.000004172 -0.000067004 16 1 0.000040903 0.000002216 -0.000065835 17 6 0.000473779 -0.000017620 -0.000696411 18 1 0.000041084 -0.000002106 -0.000066045 19 1 0.000046327 -0.000004034 -0.000067186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368670 RMS 0.000338430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004437729 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.08294 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.970309 0.000166 0.626443 2 8 0 -3.148568 -0.000184 -0.140924 3 8 0 -1.557438 -0.002497 1.968362 4 6 0 1.893133 -1.416573 -0.111696 5 6 0 0.787685 -0.743508 -0.815107 6 6 0 0.788114 0.744962 -0.814195 7 6 0 1.894056 1.416526 -0.110128 8 6 0 2.878609 0.728427 0.498862 9 6 0 2.878119 -0.729792 0.498080 10 1 0 1.876247 -2.506738 -0.113903 11 1 0 1.877908 2.506703 -0.111168 12 1 0 3.698674 1.227921 1.013213 13 1 0 3.697823 -1.230390 1.011933 14 6 0 -0.168944 -1.470914 -1.417214 15 1 0 -0.992346 -1.048341 -1.976576 16 1 0 -0.180242 -2.551460 -1.415791 17 6 0 -0.168200 1.473656 -1.415243 18 1 0 -0.178879 2.554203 -1.412488 19 1 0 -0.991950 1.052233 -1.974956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406110 0.000000 3 O 1.404000 2.642117 0.000000 4 C 4.180692 5.236961 4.269976 0.000000 5 C 3.199633 4.062160 3.714350 1.473030 0.000000 6 C 3.199853 4.062758 3.715230 2.527213 1.488470 7 C 4.181140 5.237945 4.271599 2.833100 2.527212 8 C 4.904961 6.104675 4.729925 2.438231 2.874904 9 C 4.904749 6.104228 4.729149 1.346734 2.468716 10 H 4.650664 5.615364 4.732572 1.090298 2.187610 11 H 4.651405 5.617012 4.735201 3.923306 3.499712 12 H 5.813290 7.051595 5.482057 3.393928 3.962719 13 H 5.812967 7.050925 5.480898 2.134036 3.470451 14 C 3.096050 3.559512 3.942878 2.441207 1.344169 15 H 2.971782 3.019528 4.120152 3.455338 2.147194 16 H 3.726373 4.116462 4.454927 2.699540 2.136912 17 C 3.096329 3.560714 3.944336 3.781766 2.487910 18 H 3.726872 4.118352 4.457274 4.663942 3.487981 19 H 2.971752 3.020307 4.120921 4.229710 2.781553 6 7 8 9 10 6 C 0.000000 7 C 1.473029 0.000000 8 C 2.468716 1.346734 0.000000 9 C 2.874905 2.438232 1.458219 0.000000 10 H 3.499714 3.923306 3.441875 2.129743 0.000000 11 H 2.187608 1.090297 2.129742 3.441874 5.013442 12 H 3.470450 2.134037 1.089292 2.184333 4.305730 13 H 3.962721 3.393929 2.184334 1.089292 2.492931 14 C 2.487911 3.781766 4.218534 3.674534 2.637112 15 H 2.781565 4.229718 4.926357 4.604986 3.718239 16 H 3.487984 4.663945 4.876487 4.041651 2.434350 17 C 1.344169 2.441206 3.674535 4.218535 4.660127 18 H 2.136910 2.699539 4.041652 4.876487 5.614534 19 H 2.147187 3.455333 4.604982 4.926353 4.935216 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.305729 2.458311 0.000000 14 C 4.660128 5.305578 4.572799 0.000000 15 H 4.935225 6.010481 5.564351 1.081409 0.000000 16 H 5.614538 5.935467 4.762190 1.080606 1.798154 17 C 2.637111 4.572800 5.305579 2.944570 2.711970 18 H 2.434351 4.762191 5.935467 4.025132 3.736074 19 H 3.718236 5.564349 6.010477 2.711952 2.100575 16 17 18 19 16 H 0.000000 17 C 4.025134 0.000000 18 H 5.105664 1.080604 0.000000 19 H 3.736059 1.081407 1.798158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6225075 0.6179526 0.6155970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4551821021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000338 0.000001 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 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) = -0.109499412504E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 16 -0.000726462 0.000006329 0.001304097 2 8 -0.000107576 -0.000003918 0.000269567 3 8 -0.000961213 -0.000005169 0.000810687 4 6 0.000142178 0.000010891 -0.000153657 5 6 0.000305574 -0.000004605 -0.000423830 6 6 0.000306022 0.000005583 -0.000424365 7 6 0.000142691 -0.000010521 -0.000153808 8 6 -0.000072867 0.000008441 0.000150271 9 6 -0.000073048 -0.000008540 0.000150218 10 1 0.000013866 0.000001297 -0.000017096 11 1 0.000013937 -0.000001263 -0.000017105 12 1 -0.000023991 -0.000001793 0.000029505 13 1 -0.000024001 0.000001754 0.000029488 14 6 0.000448312 0.000016521 -0.000651045 15 1 0.000044451 0.000003409 -0.000063717 16 1 0.000038764 0.000001871 -0.000061147 17 6 0.000449818 -0.000015240 -0.000652802 18 1 0.000038948 -0.000001769 -0.000061359 19 1 0.000044597 -0.000003278 -0.000063903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304097 RMS 0.000320774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004475948 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.32721 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.975222 0.000211 0.635141 2 8 0 -3.150038 -0.000239 -0.137470 3 8 0 -1.570352 -0.002570 1.979534 4 6 0 1.895518 -1.416577 -0.114514 5 6 0 0.793104 -0.743497 -0.822681 6 6 0 0.793543 0.744968 -0.821778 7 6 0 1.896450 1.416537 -0.112948 8 6 0 2.877541 0.728434 0.501585 9 6 0 2.877048 -0.729800 0.500802 10 1 0 1.879088 -2.506742 -0.117533 11 1 0 1.880764 2.506715 -0.114801 12 1 0 3.694944 1.227904 1.020168 13 1 0 3.694088 -1.230383 1.018884 14 6 0 -0.160964 -1.470709 -1.428952 15 1 0 -0.983104 -1.047417 -1.989588 16 1 0 -0.172039 -2.551210 -1.428745 17 6 0 -0.160194 1.473476 -1.427014 18 1 0 -0.170636 2.553979 -1.425490 19 1 0 -0.982678 1.051336 -1.988010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404036 2.641423 0.000000 4 C 4.189498 5.240627 4.289138 0.000000 5 C 3.215895 4.070665 3.739961 1.473042 0.000000 6 C 3.216106 4.071295 3.740878 2.527221 1.488465 7 C 4.189924 5.241650 4.290812 2.833114 2.527220 8 C 4.908916 6.105003 4.743675 2.438241 2.874915 9 C 4.908715 6.104540 4.742877 1.346728 2.468727 10 H 4.659081 5.619169 4.750495 1.090294 2.187608 11 H 4.659786 5.620880 4.753205 3.923319 3.499711 12 H 5.814315 7.049981 5.491611 3.393924 3.962725 13 H 5.814008 7.049288 5.490419 2.134036 3.470465 14 C 3.116989 3.572782 3.969834 2.441270 1.344117 15 H 2.995167 3.036861 4.146142 3.455234 2.146847 16 H 3.744442 4.128356 4.479644 2.699886 2.136970 17 C 3.117262 3.574063 3.971376 3.781668 2.487763 18 H 3.744925 4.130358 4.482113 4.664007 3.487911 19 H 2.995151 3.037722 4.146985 4.229018 2.780794 6 7 8 9 10 6 C 0.000000 7 C 1.473041 0.000000 8 C 2.468727 1.346728 0.000000 9 C 2.874917 2.438242 1.458234 0.000000 10 H 3.499712 3.923321 3.441886 2.129739 0.000000 11 H 2.187606 1.090292 2.129737 3.441886 5.013458 12 H 3.470464 2.134037 1.089287 2.184331 4.305727 13 H 3.962727 3.393925 2.184332 1.089287 2.492942 14 C 2.487764 3.781668 4.218498 3.674563 2.637233 15 H 2.780808 4.229028 4.925867 4.604746 3.718382 16 H 3.487914 4.664009 4.876697 4.041981 2.434825 17 C 1.344116 2.441270 3.674564 4.218499 4.659994 18 H 2.136968 2.699886 4.041982 4.876697 5.614536 19 H 2.146839 3.455229 4.604741 4.925861 4.934400 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.305727 2.458288 0.000000 14 C 4.659995 5.305538 4.572864 0.000000 15 H 4.934411 6.009979 5.564216 1.081389 0.000000 16 H 5.614539 5.935692 4.762605 1.080557 1.798267 17 C 2.637232 4.572865 5.305540 2.944186 2.710824 18 H 2.434826 4.762607 5.935692 4.024702 3.734751 19 H 3.718379 5.564212 6.009974 2.710806 2.098753 16 17 18 19 16 H 0.000000 17 C 4.024703 0.000000 18 H 5.105190 1.080555 0.000000 19 H 3.734735 1.081387 1.798271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120906 0.6149619 0.6141525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1548974533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000343 0.000001 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 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) = -0.110930353230E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000698901 0.000006789 0.001246150 2 8 -0.000091003 -0.000004077 0.000243848 3 8 -0.000925214 -0.000005359 0.000770094 4 6 0.000134047 0.000010505 -0.000144209 5 6 0.000289080 -0.000004658 -0.000398087 6 6 0.000289531 0.000005604 -0.000398645 7 6 0.000134566 -0.000010152 -0.000144390 8 6 -0.000064416 0.000007831 0.000132960 9 6 -0.000064596 -0.000007909 0.000132935 10 1 0.000012893 0.000001218 -0.000015704 11 1 0.000012965 -0.000001187 -0.000015718 12 1 -0.000022100 -0.000001692 0.000026569 13 1 -0.000022112 0.000001656 0.000026558 14 6 0.000426920 0.000014585 -0.000612347 15 1 0.000042902 0.000002789 -0.000060683 16 1 0.000036856 0.000001595 -0.000057044 17 6 0.000428480 -0.000013375 -0.000614150 18 1 0.000037050 -0.000001497 -0.000057263 19 1 0.000043053 -0.000002664 -0.000060873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246150 RMS 0.000305126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004510192 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.57148 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.980196 0.000263 0.643898 2 8 0 -3.151377 -0.000299 -0.134193 3 8 0 -1.583448 -0.002650 1.990744 4 6 0 1.897898 -1.416577 -0.117300 5 6 0 0.798516 -0.743485 -0.830178 6 6 0 0.798966 0.744972 -0.829286 7 6 0 1.898840 1.416544 -0.115739 8 6 0 2.876559 0.728439 0.504132 9 6 0 2.876062 -0.729807 0.503348 10 1 0 1.881882 -2.506743 -0.121049 11 1 0 1.883575 2.506723 -0.118321 12 1 0 3.691350 1.227889 1.026817 13 1 0 3.690490 -1.230376 1.025529 14 6 0 -0.152962 -1.470532 -1.440597 15 1 0 -0.973747 -1.046590 -2.002689 16 1 0 -0.163822 -2.550989 -1.441491 17 6 0 -0.152162 1.473322 -1.438696 18 1 0 -0.162375 2.553783 -1.438289 19 1 0 -0.973288 1.050536 -2.001157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406090 0.000000 3 O 1.404069 2.640788 0.000000 4 C 4.198389 5.244168 4.308458 0.000000 5 C 3.232229 4.079016 3.765659 1.473054 0.000000 6 C 3.232430 4.079680 3.766616 2.527226 1.488457 7 C 4.198789 5.245234 4.310187 2.833122 2.527224 8 C 4.913028 6.105287 4.757748 2.438247 2.874927 9 C 4.912840 6.104806 4.756924 1.346723 2.468739 10 H 4.667534 5.622822 4.768507 1.090290 2.187607 11 H 4.668195 5.624602 4.771305 3.923326 3.499706 12 H 5.815508 7.048355 5.501534 3.393918 3.962731 13 H 5.815221 7.047636 5.500306 2.134037 3.470479 14 C 3.138016 3.585912 3.996882 2.441322 1.344068 15 H 3.018819 3.054189 4.172416 3.455130 2.146525 16 H 3.762572 4.140112 4.504398 2.700196 2.137023 17 C 3.138282 3.587279 3.998516 3.781580 2.487633 18 H 3.763037 4.142238 4.507002 4.664064 3.487848 19 H 3.018817 3.055140 4.173340 4.228388 2.780106 6 7 8 9 10 6 C 0.000000 7 C 1.473053 0.000000 8 C 2.468739 1.346723 0.000000 9 C 2.874928 2.438248 1.458246 0.000000 10 H 3.499708 3.923327 3.441894 2.129733 0.000000 11 H 2.187605 1.090288 2.129732 3.441893 5.013466 12 H 3.470478 2.134038 1.089282 2.184328 4.305722 13 H 3.962732 3.393919 2.184329 1.089282 2.492953 14 C 2.487634 3.781581 4.218464 3.674586 2.637334 15 H 2.780122 4.228400 4.925417 4.604519 3.718499 16 H 3.487852 4.664066 4.876885 4.042276 2.435247 17 C 1.344068 2.441322 3.674586 4.218466 4.659876 18 H 2.137021 2.700196 4.042277 4.876886 5.614537 19 H 2.146517 3.455125 4.604513 4.925409 4.933663 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 4.305722 2.458266 0.000000 14 C 4.659877 5.305501 4.572917 0.000000 15 H 4.933676 6.009517 5.564080 1.081371 0.000000 16 H 5.614540 5.935892 4.762974 1.080512 1.798371 17 C 2.637334 4.572918 5.305503 2.943855 2.709806 18 H 2.435250 4.762977 5.935893 4.024326 3.733571 19 H 3.718496 5.564075 6.009510 2.709787 2.097126 16 17 18 19 16 H 0.000000 17 C 4.024329 0.000000 18 H 5.104773 1.080509 0.000000 19 H 3.733556 1.081369 1.798375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018495 0.6126833 0.6119634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558935632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000348 0.000001 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 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) = -0.112289970951E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-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 16 -0.000674164 0.000007282 0.001193894 2 8 -0.000076598 -0.000004254 0.000222050 3 8 -0.000893327 -0.000005573 0.000733551 4 6 0.000126972 0.000010116 -0.000136088 5 6 0.000274499 -0.000004708 -0.000375345 6 6 0.000274953 0.000005622 -0.000375931 7 6 0.000127496 -0.000009774 -0.000136298 8 6 -0.000056908 0.000007265 0.000117962 9 6 -0.000057090 -0.000007328 0.000117958 10 1 0.000012047 0.000001146 -0.000014506 11 1 0.000012119 -0.000001117 -0.000014525 12 1 -0.000020411 -0.000001596 0.000024029 13 1 -0.000020424 0.000001564 0.000024019 14 6 0.000407785 0.000013056 -0.000577947 15 1 0.000041498 0.000002286 -0.000057863 16 1 0.000035148 0.000001369 -0.000053438 17 6 0.000409399 -0.000011911 -0.000579800 18 1 0.000035349 -0.000001280 -0.000053666 19 1 0.000041658 -0.000002166 -0.000058056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193894 RMS 0.000291220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004542222 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81575 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.985228 0.000320 0.652706 2 8 0 -3.152593 -0.000366 -0.131076 3 8 0 -1.596722 -0.002738 2.001983 4 6 0 1.900276 -1.416574 -0.120062 5 6 0 0.803923 -0.743471 -0.837602 6 6 0 0.804383 0.744975 -0.836721 7 6 0 1.901229 1.416549 -0.118505 8 6 0 2.875659 0.728444 0.506513 9 6 0 2.875157 -0.729814 0.505729 10 1 0 1.884637 -2.506739 -0.124465 11 1 0 1.886347 2.506727 -0.121742 12 1 0 3.687888 1.227874 1.033179 13 1 0 3.687022 -1.230371 1.031886 14 6 0 -0.144940 -1.470377 -1.452149 15 1 0 -0.964287 -1.045847 -2.015860 16 1 0 -0.155596 -2.550792 -1.454041 17 6 0 -0.144109 1.473192 -1.450287 18 1 0 -0.154102 2.553611 -1.450895 19 1 0 -0.963793 1.049821 -2.014377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406078 0.000000 3 O 1.404099 2.640204 0.000000 4 C 4.207363 5.247595 4.327933 0.000000 5 C 3.248632 4.087224 3.791441 1.473065 0.000000 6 C 3.248821 4.087924 3.792442 2.527227 1.488447 7 C 4.207733 5.248707 4.329723 2.833124 2.527226 8 C 4.917292 6.105530 4.772133 2.438252 2.874938 9 C 4.917118 6.105030 4.771281 1.346718 2.468752 10 H 4.676024 5.626334 4.786613 1.090286 2.187606 11 H 4.676637 5.628189 4.789508 3.923327 3.499698 12 H 5.816863 7.046718 5.511814 3.393911 3.962736 13 H 5.816597 7.045972 5.510547 2.134038 3.470493 14 C 3.159118 3.598908 4.024011 2.441364 1.344024 15 H 3.042702 3.071502 4.198942 3.455027 2.146227 16 H 3.780755 4.151734 4.529185 2.700474 2.137073 17 C 3.159375 3.600370 4.025744 3.781502 2.487517 18 H 3.781198 4.153994 4.531935 4.664114 3.487792 19 H 3.042715 3.072549 4.199955 4.227815 2.779481 6 7 8 9 10 6 C 0.000000 7 C 1.473064 0.000000 8 C 2.468751 1.346718 0.000000 9 C 2.874940 2.438253 1.458257 0.000000 10 H 3.499700 3.923328 3.441899 2.129728 0.000000 11 H 2.187604 1.090284 2.129726 3.441898 5.013467 12 H 3.470492 2.134039 1.089277 2.184325 4.305716 13 H 3.962738 3.393912 2.184326 1.089277 2.492962 14 C 2.487519 3.781502 4.218434 3.674603 2.637418 15 H 2.779498 4.227829 4.925004 4.604305 3.718595 16 H 3.487796 4.664116 4.877054 4.042539 2.435624 17 C 1.344024 2.441365 3.674604 4.218436 4.659771 18 H 2.137070 2.700474 4.042540 4.877055 5.614536 19 H 2.146217 3.455021 4.604297 4.924994 4.932995 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.305716 2.458245 0.000000 14 C 4.659771 5.305467 4.572961 0.000000 15 H 4.933010 6.009092 5.563945 1.081353 0.000000 16 H 5.614539 5.936071 4.763303 1.080469 1.798466 17 C 2.637419 4.572962 5.305469 2.943569 2.708897 18 H 2.435627 4.763306 5.936073 4.023999 3.732518 19 H 3.718593 5.563940 6.009082 2.708877 2.095669 16 17 18 19 16 H 0.000000 17 C 4.024001 0.000000 18 H 5.104404 1.080466 0.000000 19 H 3.732502 1.081351 1.798470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917887 0.6111743 0.6089730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5582790574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000352 0.000001 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 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) = -0.113586264415E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 16 -0.000651681 0.000007837 0.001146580 2 8 -0.000064043 -0.000004464 0.000203667 3 8 -0.000864988 -0.000005821 0.000700465 4 6 0.000120841 0.000009736 -0.000129072 5 6 0.000261583 -0.000004745 -0.000355249 6 6 0.000262052 0.000005630 -0.000355863 7 6 0.000121371 -0.000009408 -0.000129317 8 6 -0.000050330 0.000006786 0.000104970 9 6 -0.000050513 -0.000006833 0.000104984 10 1 0.000011317 0.000001081 -0.000013494 11 1 0.000011391 -0.000001054 -0.000013518 12 1 -0.000018920 -0.000001512 0.000021831 13 1 -0.000018932 0.000001483 0.000021822 14 6 0.000390580 0.000011850 -0.000547242 15 1 0.000040218 0.000001877 -0.000055243 16 1 0.000033606 0.000001188 -0.000050249 17 6 0.000392252 -0.000010767 -0.000549153 18 1 0.000033814 -0.000001103 -0.000050483 19 1 0.000040383 -0.000001763 -0.000055438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146580 RMS 0.000278805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004589965 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.06003 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.990311 0.000386 0.661558 2 8 0 -3.153694 -0.000439 -0.128100 3 8 0 -1.610171 -0.002833 2.013243 4 6 0 1.902655 -1.416569 -0.122804 5 6 0 0.809326 -0.743457 -0.844958 6 6 0 0.809798 0.744977 -0.844089 7 6 0 1.903620 1.416551 -0.121252 8 6 0 2.874836 0.728448 0.508739 9 6 0 2.874331 -0.729819 0.507955 10 1 0 1.887358 -2.506733 -0.127794 11 1 0 1.889087 2.506728 -0.125078 12 1 0 3.684548 1.227860 1.039274 13 1 0 3.683677 -1.230366 1.037978 14 6 0 -0.136904 -1.470241 -1.463606 15 1 0 -0.954738 -1.045179 -2.029080 16 1 0 -0.147367 -2.550615 -1.466402 17 6 0 -0.136039 1.473080 -1.461787 18 1 0 -0.145821 2.553460 -1.463318 19 1 0 -0.954204 1.049181 -2.027649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406065 0.000000 3 O 1.404126 2.639662 0.000000 4 C 4.216417 5.250916 4.347562 0.000000 5 C 3.265097 4.095300 3.817303 1.473077 0.000000 6 C 3.265272 4.096041 3.818353 2.527226 1.488434 7 C 4.216754 5.252078 4.349419 2.833121 2.527225 8 C 4.921696 6.105736 4.786815 2.438254 2.874949 9 C 4.921538 6.105214 4.785933 1.346713 2.468766 10 H 4.684553 5.629717 4.804817 1.090282 2.187606 11 H 4.685113 5.631655 4.807819 3.923322 3.499688 12 H 5.818366 7.045071 5.522433 3.393902 3.962741 13 H 5.818125 7.044295 5.521123 2.134040 3.470507 14 C 3.180281 3.611775 4.051208 2.441399 1.343983 15 H 3.066782 3.088789 4.225690 3.454926 2.145950 16 H 3.798982 4.163227 4.554000 2.700723 2.137118 17 C 3.180526 3.613339 4.053051 3.781431 2.487414 18 H 3.799399 4.165634 4.556911 4.664158 3.487741 19 H 3.066810 3.089942 4.226800 4.227292 2.778911 6 7 8 9 10 6 C 0.000000 7 C 1.473075 0.000000 8 C 2.468765 1.346714 0.000000 9 C 2.874951 2.438255 1.458267 0.000000 10 H 3.499690 3.923324 3.441901 2.129722 0.000000 11 H 2.187604 1.090281 2.129720 3.441900 5.013462 12 H 3.470507 2.134041 1.089271 2.184321 4.305708 13 H 3.962743 3.393904 2.184323 1.089271 2.492970 14 C 2.487416 3.781431 4.218407 3.674617 2.637489 15 H 2.778930 4.227308 4.924624 4.604103 3.718674 16 H 3.487745 4.664160 4.877207 4.042776 2.435960 17 C 1.343983 2.441400 3.674618 4.218408 4.659676 18 H 2.137116 2.700724 4.042778 4.877208 5.614534 19 H 2.145940 3.454919 4.604095 4.924612 4.932388 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.305708 2.458226 0.000000 14 C 4.659676 5.305436 4.572997 0.000000 15 H 4.932404 6.008700 5.563814 1.081337 0.000000 16 H 5.614536 5.936232 4.763599 1.080429 1.798553 17 C 2.637490 4.572999 5.305437 2.943321 2.708084 18 H 2.435964 4.763602 5.936234 4.023711 3.731573 19 H 3.718673 5.563808 6.008689 2.708064 2.094361 16 17 18 19 16 H 0.000000 17 C 4.023714 0.000000 18 H 5.104077 1.080426 0.000000 19 H 3.731557 1.081335 1.798558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5819115 0.6096355 0.6059826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2621603421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000356 0.000001 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 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) = -0.114826043597E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.34D-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 16 -0.000630971 0.000008424 0.001103492 2 8 -0.000053061 -0.000004686 0.000188176 3 8 -0.000839612 -0.000006094 0.000670318 4 6 0.000115491 0.000009376 -0.000123046 5 6 0.000250136 -0.000004756 -0.000337420 6 6 0.000250609 0.000005617 -0.000338064 7 6 0.000116037 -0.000009060 -0.000123324 8 6 -0.000044616 0.000006354 0.000093740 9 6 -0.000044796 -0.000006388 0.000093769 10 1 0.000010691 0.000001027 -0.000012633 11 1 0.000010768 -0.000001000 -0.000012663 12 1 -0.000017613 -0.000001434 0.000019922 13 1 -0.000017626 0.000001408 0.000019919 14 6 0.000374981 0.000010891 -0.000519676 15 1 0.000039033 0.000001546 -0.000052796 16 1 0.000032206 0.000001040 -0.000047415 17 6 0.000376714 -0.000009864 -0.000521645 18 1 0.000032423 -0.000000963 -0.000047660 19 1 0.000039206 -0.000001436 -0.000052994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103492 RMS 0.000267646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004652956 at pt 95 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30430 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.995440 0.000459 0.670447 2 8 0 -3.154687 -0.000519 -0.125248 3 8 0 -1.623791 -0.002938 2.024518 4 6 0 1.905038 -1.416562 -0.125533 5 6 0 0.814727 -0.743442 -0.852250 6 6 0 0.815212 0.744978 -0.851394 7 6 0 1.906015 1.416552 -0.123987 8 6 0 2.874086 0.728451 0.510823 9 6 0 2.873576 -0.729824 0.510040 10 1 0 1.890054 -2.506724 -0.131052 11 1 0 1.891803 2.506727 -0.128345 12 1 0 3.681319 1.227847 1.045125 13 1 0 3.680443 -1.230361 1.043826 14 6 0 -0.128856 -1.470120 -1.474969 15 1 0 -0.945110 -1.044575 -2.042331 16 1 0 -0.139138 -2.550457 -1.478584 17 6 0 -0.127954 1.472984 -1.473195 18 1 0 -0.137537 2.553326 -1.475566 19 1 0 -0.944534 1.048604 -2.040956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406052 0.000000 3 O 1.404153 2.639156 0.000000 4 C 4.225548 5.254141 4.367343 0.000000 5 C 3.281620 4.103256 3.843242 1.473088 0.000000 6 C 3.281779 4.104041 3.844345 2.527223 1.488420 7 C 4.225848 5.255358 4.369274 2.833115 2.527221 8 C 4.926229 6.105905 4.801781 2.438254 2.874960 9 C 4.926089 6.105360 4.800866 1.346710 2.468780 10 H 4.693126 5.632984 4.823125 1.090279 2.187606 11 H 4.693624 5.635011 4.826245 3.923313 3.499676 12 H 5.820005 7.043411 5.533375 3.393894 3.962747 13 H 5.819791 7.042602 5.532017 2.134042 3.470522 14 C 3.201491 3.624518 4.078464 2.441429 1.343946 15 H 3.091027 3.106041 4.252632 3.454828 2.145693 16 H 3.817245 4.174594 4.578839 2.700948 2.137160 17 C 3.201723 3.626194 4.080426 3.781366 2.487320 18 H 3.817631 4.177162 4.581924 4.664195 3.487694 19 H 3.091070 3.107309 4.253847 4.226814 2.778390 6 7 8 9 10 6 C 0.000000 7 C 1.473086 0.000000 8 C 2.468779 1.346710 0.000000 9 C 2.874962 2.438256 1.458275 0.000000 10 H 3.499678 3.923315 3.441901 2.129716 0.000000 11 H 2.187603 1.090277 2.129714 3.441900 5.013453 12 H 3.470521 2.134043 1.089266 2.184317 4.305699 13 H 3.962748 3.393896 2.184319 1.089266 2.492977 14 C 2.487322 3.781366 4.218382 3.674629 2.637548 15 H 2.778410 4.226831 4.924274 4.603914 3.718739 16 H 3.487698 4.664197 4.877344 4.042990 2.436262 17 C 1.343946 2.441430 3.674630 4.218384 4.659590 18 H 2.137158 2.700949 4.042992 4.877346 5.614531 19 H 2.145682 3.454821 4.603904 4.924261 4.931834 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.305699 2.458208 0.000000 14 C 4.659590 5.305406 4.573027 0.000000 15 H 4.931852 6.008339 5.563688 1.081322 0.000000 16 H 5.614532 5.936377 4.763864 1.080391 1.798633 17 C 2.637550 4.573029 5.305408 2.943104 2.707353 18 H 2.436267 4.763868 5.936379 4.023456 3.730723 19 H 3.718738 5.563681 6.008326 2.707332 2.093180 16 17 18 19 16 H 0.000000 17 C 4.023459 0.000000 18 H 5.103784 1.080388 0.000000 19 H 3.730706 1.081320 1.798638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5722197 0.6080662 0.6029946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9676391562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000360 0.000001 -0.000498 Rot= 1.000000 0.000000 0.000074 0.000000 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) = -0.116015015170E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.28D-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 16 -0.000611660 0.000009060 0.001064001 2 8 -0.000043364 -0.000004933 0.000175061 3 8 -0.000816642 -0.000006395 0.000642611 4 6 0.000110818 0.000009049 -0.000117804 5 6 0.000239884 -0.000004760 -0.000321500 6 6 0.000240367 0.000005597 -0.000322176 7 6 0.000111372 -0.000008743 -0.000118113 8 6 -0.000039682 0.000005999 0.000083975 9 6 -0.000039868 -0.000006021 0.000084030 10 1 0.000010153 0.000000978 -0.000011906 11 1 0.000010232 -0.000000953 -0.000011941 12 1 -0.000016470 -0.000001369 0.000018262 13 1 -0.000016481 0.000001345 0.000018258 14 6 0.000360721 0.000010125 -0.000494750 15 1 0.000037924 0.000001277 -0.000050502 16 1 0.000030923 0.000000924 -0.000044880 17 6 0.000362525 -0.000009155 -0.000496790 18 1 0.000031147 -0.000000850 -0.000045130 19 1 0.000038102 -0.000001174 -0.000050706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064001 RMS 0.000257529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737807 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.54857 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.000607 0.000541 0.679367 2 8 0 -3.155576 -0.000606 -0.122504 3 8 0 -1.637577 -0.003052 2.035802 4 6 0 1.907428 -1.416554 -0.128253 5 6 0 0.820129 -0.743426 -0.859485 6 6 0 0.820628 0.744978 -0.858644 7 6 0 1.908417 1.416551 -0.126715 8 6 0 2.873401 0.728454 0.512776 9 6 0 2.872886 -0.729828 0.511994 10 1 0 1.892731 -2.506714 -0.134254 11 1 0 1.894501 2.506725 -0.131557 12 1 0 3.678193 1.227835 1.050752 13 1 0 3.677310 -1.230357 1.049452 14 6 0 -0.120801 -1.470012 -1.486239 15 1 0 -0.935416 -1.044026 -2.055594 16 1 0 -0.130914 -2.550312 -1.490595 17 6 0 -0.119859 1.472900 -1.484514 18 1 0 -0.129253 2.553207 -1.487649 19 1 0 -0.934795 1.048083 -2.054279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406041 0.000000 3 O 1.404180 2.638676 0.000000 4 C 4.234754 5.257276 4.387274 0.000000 5 C 3.298197 4.111101 3.869257 1.473098 0.000000 6 C 3.298337 4.111933 3.870418 2.527217 1.488404 7 C 4.235011 5.258553 4.389285 2.833105 2.527216 8 C 4.930879 6.106036 4.817015 2.438254 2.874970 9 C 4.930759 6.105465 4.816064 1.346706 2.468795 10 H 4.701742 5.636144 4.841542 1.090276 2.187606 11 H 4.702172 5.638268 4.844790 3.923301 3.499661 12 H 5.821765 7.041732 5.544620 3.393884 3.962751 13 H 5.821582 7.040888 5.543211 2.134044 3.470537 14 C 3.222738 3.637140 4.105770 2.441453 1.343912 15 H 3.115407 3.123247 4.279740 3.454733 2.145455 16 H 3.835536 4.185840 4.603698 2.701151 2.137200 17 C 3.222954 3.638938 4.107861 3.781306 2.487235 18 H 3.835887 4.188582 4.606974 4.664228 3.487650 19 H 3.115465 3.124640 4.281069 4.226374 2.777912 6 7 8 9 10 6 C 0.000000 7 C 1.473097 0.000000 8 C 2.468794 1.346707 0.000000 9 C 2.874972 2.438255 1.458282 0.000000 10 H 3.499664 3.923303 3.441899 2.129710 0.000000 11 H 2.187603 1.090274 2.129708 3.441899 5.013439 12 H 3.470536 2.134045 1.089261 2.184313 4.305690 13 H 3.962753 3.393887 2.184314 1.089261 2.492984 14 C 2.487237 3.781306 4.218360 3.674638 2.637598 15 H 2.777934 4.226393 4.923951 4.603737 3.718793 16 H 3.487655 4.664230 4.877470 4.043184 2.436534 17 C 1.343912 2.441455 3.674639 4.218362 4.659511 18 H 2.137197 2.701153 4.043186 4.877471 5.614525 19 H 2.145443 3.454726 4.603726 4.923937 4.931326 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.305690 2.458192 0.000000 14 C 4.659511 5.305380 4.573053 0.000000 15 H 4.931347 6.008005 5.563567 1.081308 0.000000 16 H 5.614527 5.936508 4.764104 1.080356 1.798707 17 C 2.637600 4.573055 5.305382 2.942912 2.706692 18 H 2.436540 4.764109 5.936511 4.023228 3.729952 19 H 3.718792 5.563559 6.007990 2.706669 2.092109 16 17 18 19 16 H 0.000000 17 C 4.023232 0.000000 18 H 5.103520 1.080353 0.000000 19 H 3.729935 1.081306 1.798713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627141 0.6064670 0.6000103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6748139417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000363 0.000001 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 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) = -0.117157862906E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-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 16 -0.000593411 0.000009740 0.001027483 2 8 -0.000034701 -0.000005204 0.000163874 3 8 -0.000795576 -0.000006722 0.000616906 4 6 0.000106669 0.000008745 -0.000113229 5 6 0.000230634 -0.000004741 -0.000307155 6 6 0.000231131 0.000005559 -0.000307866 7 6 0.000107239 -0.000008452 -0.000113573 8 6 -0.000035433 0.000005677 0.000075470 9 6 -0.000035614 -0.000005685 0.000075538 10 1 0.000009684 0.000000936 -0.000011285 11 1 0.000009763 -0.000000914 -0.000011323 12 1 -0.000015468 -0.000001308 0.000016804 13 1 -0.000015481 0.000001287 0.000016802 14 6 0.000347534 0.000009514 -0.000472006 15 1 0.000036868 0.000001059 -0.000048346 16 1 0.000029733 0.000000826 -0.000042582 17 6 0.000349406 -0.000008597 -0.000474114 18 1 0.000029964 -0.000000759 -0.000042843 19 1 0.000037059 -0.000000960 -0.000048555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027483 RMS 0.000248260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842448 at pt 95 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.79285 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.005807 0.000632 0.688314 2 8 0 -3.156367 -0.000703 -0.119855 3 8 0 -1.651526 -0.003177 2.047088 4 6 0 1.909825 -1.416544 -0.130970 5 6 0 0.825533 -0.743409 -0.866666 6 6 0 0.826046 0.744978 -0.865841 7 6 0 1.910828 1.416548 -0.129441 8 6 0 2.872776 0.728456 0.514608 9 6 0 2.872256 -0.729831 0.513828 10 1 0 1.895395 -2.506702 -0.137411 11 1 0 1.897187 2.506720 -0.134726 12 1 0 3.675156 1.227823 1.056177 13 1 0 3.674268 -1.230353 1.054874 14 6 0 -0.112742 -1.469914 -1.497415 15 1 0 -0.925667 -1.043524 -2.068854 16 1 0 -0.122699 -2.550180 -1.502444 17 6 0 -0.111758 1.472826 -1.495743 18 1 0 -0.120973 2.553099 -1.499576 19 1 0 -0.924997 1.047608 -2.067604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406031 0.000000 3 O 1.404207 2.638218 0.000000 4 C 4.244030 5.260326 4.407353 0.000000 5 C 3.314822 4.118843 3.895347 1.473109 0.000000 6 C 3.314942 4.119726 3.896570 2.527209 1.488387 7 C 4.244241 5.261669 4.409452 2.833092 2.527208 8 C 4.935634 6.106126 4.832503 2.438252 2.874980 9 C 4.935537 6.105528 4.831513 1.346704 2.468810 10 H 4.710406 5.639205 4.860074 1.090273 2.187606 11 H 4.710758 5.641436 4.863462 3.923286 3.499645 12 H 5.823631 7.040031 5.556151 3.393875 3.962756 13 H 5.823483 7.039148 5.554685 2.134047 3.470551 14 C 3.244012 3.649644 4.133119 2.441474 1.343880 15 H 3.139895 3.140397 4.306991 3.454642 2.145233 16 H 3.853850 4.196966 4.628575 2.701337 2.137236 17 C 3.244208 3.651575 4.135350 3.781251 2.487156 18 H 3.854160 4.199898 4.632058 4.664256 3.487608 19 H 3.139967 3.141925 4.308443 4.225968 2.777471 6 7 8 9 10 6 C 0.000000 7 C 1.473107 0.000000 8 C 2.468809 1.346704 0.000000 9 C 2.874982 2.438254 1.458288 0.000000 10 H 3.499648 3.923288 3.441896 2.129704 0.000000 11 H 2.187604 1.090270 2.129702 3.441896 5.013423 12 H 3.470551 2.134048 1.089256 2.184308 4.305680 13 H 3.962758 3.393878 2.184310 1.089255 2.492991 14 C 2.487158 3.781250 4.218339 3.674647 2.637641 15 H 2.777495 4.225989 4.923653 4.603571 3.718837 16 H 3.487613 4.664258 4.877584 4.043361 2.436782 17 C 1.343880 2.441476 3.674648 4.218342 4.659438 18 H 2.137233 2.701340 4.043364 4.877586 5.614518 19 H 2.145220 3.454635 4.603559 4.923638 4.930859 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.305680 2.458176 0.000000 14 C 4.659437 5.305355 4.573075 0.000000 15 H 4.930881 6.007696 5.563451 1.081295 0.000000 16 H 5.614520 5.936628 4.764323 1.080323 1.798775 17 C 2.637644 4.573078 5.305357 2.942740 2.706089 18 H 2.436789 4.764329 5.936630 4.023022 3.729250 19 H 3.718837 5.563443 6.007680 2.706065 2.091132 16 17 18 19 16 H 0.000000 17 C 4.023026 0.000000 18 H 5.103280 1.080319 0.000000 19 H 3.729231 1.081292 1.798781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533950 0.6048392 0.5970311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3837762424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000366 0.000001 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 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) = -0.118258366165E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=7.15D-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 16 -0.000575927 0.000010471 0.000993382 2 8 -0.000026842 -0.000005493 0.000154221 3 8 -0.000775977 -0.000007084 0.000592793 4 6 0.000102961 0.000008474 -0.000109160 5 6 0.000222149 -0.000004725 -0.000294068 6 6 0.000222656 0.000005522 -0.000294814 7 6 0.000103541 -0.000008189 -0.000109537 8 6 -0.000031779 0.000005423 0.000067975 9 6 -0.000031964 -0.000005422 0.000068061 10 1 0.000009276 0.000000901 -0.000010752 11 1 0.000009358 -0.000000879 -0.000010795 12 1 -0.000014588 -0.000001256 0.000015511 13 1 -0.000014601 0.000001236 0.000015511 14 6 0.000335205 0.000009018 -0.000451036 15 1 0.000035847 0.000000881 -0.000046293 16 1 0.000028620 0.000000751 -0.000040498 17 6 0.000337156 -0.000008155 -0.000453225 18 1 0.000028862 -0.000000687 -0.000040768 19 1 0.000036046 -0.000000787 -0.000046509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993382 RMS 0.000239664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970785 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.03712 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.011036 0.000734 0.697284 2 8 0 -3.157060 -0.000808 -0.117290 3 8 0 -1.665635 -0.003314 2.058372 4 6 0 1.912232 -1.416532 -0.133689 5 6 0 0.830940 -0.743391 -0.873800 6 6 0 0.831468 0.744976 -0.872992 7 6 0 1.913250 1.416545 -0.132169 8 6 0 2.872205 0.728459 0.516330 9 6 0 2.871679 -0.729834 0.515551 10 1 0 1.898051 -2.506688 -0.140536 11 1 0 1.899867 2.506715 -0.137864 12 1 0 3.672201 1.227812 1.061415 13 1 0 3.671307 -1.230349 1.060111 14 6 0 -0.104682 -1.469824 -1.508499 15 1 0 -0.915874 -1.043061 -2.082097 16 1 0 -0.114496 -2.550057 -1.514138 17 6 0 -0.103652 1.472759 -1.506885 18 1 0 -0.112701 2.553000 -1.511354 19 1 0 -0.915150 1.047172 -2.080916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406024 0.000000 3 O 1.404236 2.637775 0.000000 4 C 4.253374 5.263294 4.427579 0.000000 5 C 3.331494 4.126485 3.921509 1.473119 0.000000 6 C 3.331590 4.127425 3.922800 2.527200 1.488368 7 C 4.253532 5.264708 4.429773 2.833078 2.527199 8 C 4.940482 6.106171 4.848234 2.438249 2.874989 9 C 4.940411 6.105543 4.847200 1.346701 2.468825 10 H 4.719117 5.642173 4.878723 1.090270 2.187606 11 H 4.719382 5.644519 4.882264 3.923269 3.499628 12 H 5.825590 7.038299 5.567952 3.393865 3.962760 13 H 5.825481 7.037374 5.566426 2.134049 3.470566 14 C 3.265302 3.662032 4.160503 2.441493 1.343851 15 H 3.164466 3.157479 4.334362 3.454556 2.145027 16 H 3.872181 4.207975 4.653468 2.701508 2.137270 17 C 3.265475 3.664106 4.162888 3.781198 2.487082 18 H 3.872444 4.211113 4.657176 4.664280 3.487567 19 H 3.164553 3.159153 4.335949 4.225592 2.777062 6 7 8 9 10 6 C 0.000000 7 C 1.473117 0.000000 8 C 2.468824 1.346702 0.000000 9 C 2.874992 2.438251 1.458293 0.000000 10 H 3.499631 3.923271 3.441892 2.129698 0.000000 11 H 2.187604 1.090267 2.129696 3.441892 5.013404 12 H 3.470565 2.134051 1.089250 2.184303 4.305669 13 H 3.962762 3.393868 2.184305 1.089250 2.492997 14 C 2.487084 3.781198 4.218321 3.674655 2.637679 15 H 2.777088 4.225615 4.923377 4.603416 3.718875 16 H 3.487573 4.664282 4.877689 4.043525 2.437008 17 C 1.343852 2.441495 3.674656 4.218324 4.659370 18 H 2.137267 2.701511 4.043528 4.877691 5.614509 19 H 2.145013 3.454548 4.603403 4.923360 4.930426 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.305669 2.458161 0.000000 14 C 4.659369 5.305332 4.573095 0.000000 15 H 4.930451 6.007409 5.563342 1.081283 0.000000 16 H 5.614511 5.936737 4.764525 1.080293 1.798838 17 C 2.637682 4.573098 5.305335 2.942584 2.705536 18 H 2.437016 4.764531 5.936740 4.022833 3.728604 19 H 3.718876 5.563333 6.007391 2.705511 2.090234 16 17 18 19 16 H 0.000000 17 C 4.022837 0.000000 18 H 5.103058 1.080288 0.000000 19 H 3.728585 1.081280 1.798845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442617 0.6031836 0.5940581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0946131301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000368 0.000001 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 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) = -0.119319500664E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.08D-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 16 -0.000558988 0.000011255 0.000961202 2 8 -0.000019578 -0.000005809 0.000145753 3 8 -0.000757446 -0.000007475 0.000569912 4 6 0.000099575 0.000008221 -0.000105499 5 6 0.000214274 -0.000004684 -0.000281989 6 6 0.000214794 0.000005462 -0.000282774 7 6 0.000100171 -0.000007948 -0.000105912 8 6 -0.000028614 0.000005195 0.000061319 9 6 -0.000028799 -0.000005183 0.000061422 10 1 0.000008910 0.000000870 -0.000010283 11 1 0.000008994 -0.000000849 -0.000010330 12 1 -0.000013808 -0.000001211 0.000014356 13 1 -0.000013820 0.000001194 0.000014358 14 6 0.000323503 0.000008606 -0.000431471 15 1 0.000034848 0.000000735 -0.000044337 16 1 0.000027569 0.000000690 -0.000038572 17 6 0.000325538 -0.000007792 -0.000433743 18 1 0.000027822 -0.000000630 -0.000038854 19 1 0.000035056 -0.000000647 -0.000044559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961202 RMS 0.000231591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120178 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.28140 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.016286 0.000847 0.706274 2 8 0 -3.157655 -0.000923 -0.114800 3 8 0 -1.679903 -0.003463 2.069650 4 6 0 1.914651 -1.416521 -0.136412 5 6 0 0.836350 -0.743373 -0.880889 6 6 0 0.836896 0.744974 -0.880100 7 6 0 1.915684 1.416540 -0.134903 8 6 0 2.871682 0.728460 0.517948 9 6 0 2.871151 -0.729836 0.517172 10 1 0 1.900703 -2.506674 -0.143637 11 1 0 1.902545 2.506708 -0.140981 12 1 0 3.669319 1.227801 1.066482 13 1 0 3.668418 -1.230345 1.065177 14 6 0 -0.096626 -1.469740 -1.519490 15 1 0 -0.906046 -1.042632 -2.095308 16 1 0 -0.106309 -2.549942 -1.525686 17 6 0 -0.095545 1.472698 -1.517938 18 1 0 -0.104439 2.552909 -1.522992 19 1 0 -0.905265 1.046770 -2.094202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406019 0.000000 3 O 1.404267 2.637343 0.000000 4 C 4.262783 5.266181 4.447950 0.000000 5 C 3.348206 4.134029 3.947743 1.473128 0.000000 6 C 3.348277 4.135031 3.949109 2.527190 1.488347 7 C 4.262881 5.267672 4.450248 2.833061 2.527188 8 C 4.945414 6.106167 4.864198 2.438245 2.874998 9 C 4.945372 6.105506 4.863116 1.346700 2.468840 10 H 4.727877 5.645052 4.897494 1.090267 2.187607 11 H 4.728046 5.647524 4.901203 3.923250 3.499609 12 H 5.827630 7.036531 5.580012 3.393855 3.962763 13 H 5.827565 7.035560 5.578418 2.134053 3.470581 14 C 3.286602 3.674300 4.187919 2.441509 1.343824 15 H 3.189098 3.174478 4.361834 3.454474 2.144834 16 H 3.890526 4.218864 4.678375 2.701666 2.137302 17 C 3.286749 3.676530 4.190470 3.781149 2.487012 18 H 3.890734 4.222226 4.682329 4.664300 3.487528 19 H 3.189199 3.176311 4.363567 4.225241 2.776682 6 7 8 9 10 6 C 0.000000 7 C 1.473127 0.000000 8 C 2.468839 1.346700 0.000000 9 C 2.875001 2.438248 1.458297 0.000000 10 H 3.499612 3.923253 3.441888 2.129692 0.000000 11 H 2.187604 1.090264 2.129690 3.441887 5.013384 12 H 3.470580 2.134054 1.089245 2.184298 4.305658 13 H 3.962766 3.393858 2.184300 1.089245 2.493003 14 C 2.487014 3.781148 4.218304 3.674663 2.637713 15 H 2.776709 4.225266 4.923119 4.603271 3.718908 16 H 3.487534 4.664302 4.877785 4.043676 2.437217 17 C 1.343825 2.441512 3.674664 4.218307 4.659305 18 H 2.137299 2.701670 4.043679 4.877788 5.614499 19 H 2.144819 3.454466 4.603257 4.923101 4.930023 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.305659 2.458147 0.000000 14 C 4.659303 5.305310 4.573114 0.000000 15 H 4.930050 6.007141 5.563239 1.081271 0.000000 16 H 5.614500 5.936837 4.764711 1.080264 1.798897 17 C 2.637717 4.573117 5.305313 2.942439 2.705024 18 H 2.437226 4.764718 5.936841 4.022658 3.728007 19 H 3.718909 5.563229 6.007122 2.704998 2.089403 16 17 18 19 16 H 0.000000 17 C 4.022662 0.000000 18 H 5.102852 1.080259 0.000000 19 H 3.727986 1.081268 1.798904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5353136 0.6015015 0.5910925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8074062633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000370 0.000001 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 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) = -0.120343546231E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-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 16 -0.000542375 0.000012077 0.000930487 2 8 -0.000012748 -0.000006141 0.000138180 3 8 -0.000739656 -0.000007891 0.000547965 4 6 0.000096430 0.000007993 -0.000102147 5 6 0.000206839 -0.000004636 -0.000270667 6 6 0.000207378 0.000005396 -0.000271487 7 6 0.000097041 -0.000007728 -0.000102599 8 6 -0.000025849 0.000004996 0.000055347 9 6 -0.000026037 -0.000004973 0.000055466 10 1 0.000008580 0.000000843 -0.000009871 11 1 0.000008666 -0.000000822 -0.000009924 12 1 -0.000013108 -0.000001171 0.000013303 13 1 -0.000013122 0.000001155 0.000013309 14 6 0.000312262 0.000008262 -0.000413007 15 1 0.000033854 0.000000615 -0.000042453 16 1 0.000026560 0.000000639 -0.000036777 17 6 0.000314386 -0.000007498 -0.000415372 18 1 0.000026824 -0.000000584 -0.000037071 19 1 0.000034074 -0.000000532 -0.000042683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930487 RMS 0.000223908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005290807 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.52567 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.021555 0.000973 0.715284 2 8 0 -3.158151 -0.001050 -0.112380 3 8 0 -1.694329 -0.003627 2.080920 4 6 0 1.917080 -1.416508 -0.139145 5 6 0 0.841764 -0.743354 -0.887937 6 6 0 0.842328 0.744972 -0.887168 7 6 0 1.918130 1.416535 -0.137648 8 6 0 2.871204 0.728462 0.519469 9 6 0 2.870666 -0.729838 0.518696 10 1 0 1.903356 -2.506659 -0.146723 11 1 0 1.905224 2.506701 -0.144086 12 1 0 3.666502 1.227791 1.071390 13 1 0 3.665594 -1.230342 1.070085 14 6 0 -0.088575 -1.469660 -1.530391 15 1 0 -0.896194 -1.042232 -2.108475 16 1 0 -0.098140 -2.549833 -1.537093 17 6 0 -0.087440 1.472642 -1.528905 18 1 0 -0.096189 2.552823 -1.534497 19 1 0 -0.895351 1.046396 -2.107449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406017 0.000000 3 O 1.404300 2.636920 0.000000 4 C 4.272253 5.268986 4.468467 0.000000 5 C 3.364957 4.141476 3.974050 1.473137 0.000000 6 C 3.364998 4.142545 3.975497 2.527178 1.488326 7 C 4.272286 5.270562 4.470879 2.833044 2.527176 8 C 4.950421 6.106107 4.880386 2.438241 2.875006 9 C 4.950410 6.105410 4.879253 1.346698 2.468855 10 H 4.736687 5.647842 4.916391 1.090264 2.187607 11 H 4.736749 5.650451 4.920283 3.923230 3.499589 12 H 5.829741 7.034717 5.592320 3.393845 3.962766 13 H 5.829724 7.033696 5.590652 2.134056 3.470595 14 C 3.307904 3.686444 4.215360 2.441525 1.343800 15 H 3.213772 3.191380 4.389390 3.454397 2.144653 16 H 3.908880 4.229631 4.703297 2.701814 2.137333 17 C 3.308020 3.688845 4.218092 3.781101 2.486945 18 H 3.909027 4.233238 4.707518 4.664317 3.487489 19 H 3.213887 3.193386 4.391281 4.224913 2.776325 6 7 8 9 10 6 C 0.000000 7 C 1.473136 0.000000 8 C 2.468854 1.346699 0.000000 9 C 2.875009 2.438244 1.458301 0.000000 10 H 3.499592 3.923233 3.441882 2.129687 0.000000 11 H 2.187604 1.090261 2.129685 3.441881 5.013362 12 H 3.470594 2.134057 1.089240 2.184293 4.305647 13 H 3.962769 3.393849 2.184295 1.089240 2.493009 14 C 2.486947 3.781100 4.218288 3.674670 2.637744 15 H 2.776354 4.224940 4.922879 4.603135 3.718938 16 H 3.487495 4.664319 4.877876 4.043818 2.437412 17 C 1.343800 2.441528 3.674672 4.218292 4.659242 18 H 2.137329 2.701818 4.043821 4.877879 5.614487 19 H 2.144637 3.454388 4.603120 4.922858 4.929646 11 12 13 14 15 11 H 0.000000 12 H 2.493008 0.000000 13 H 4.305648 2.458133 0.000000 14 C 4.659241 5.305290 4.573132 0.000000 15 H 4.929675 6.006890 5.563141 1.081261 0.000000 16 H 5.614488 5.936931 4.764885 1.080237 1.798953 17 C 2.637748 4.573135 5.305294 2.942303 2.704547 18 H 2.437422 4.764892 5.936935 4.022493 3.727450 19 H 3.718939 5.563130 6.006869 2.704519 2.088628 16 17 18 19 16 H 0.000000 17 C 4.022498 0.000000 18 H 5.102658 1.080231 0.000000 19 H 3.727428 1.081258 1.798960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5265498 0.5997938 0.5881355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5222335748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000372 0.000001 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 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) = -0.121332190337E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-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 16 -0.000525930 0.000012952 0.000900857 2 8 -0.000006199 -0.000006499 0.000131262 3 8 -0.000722335 -0.000008336 0.000526680 4 6 0.000093459 0.000007784 -0.000098988 5 6 0.000199714 -0.000004583 -0.000259938 6 6 0.000200273 0.000005331 -0.000260803 7 6 0.000094083 -0.000007528 -0.000099475 8 6 -0.000023411 0.000004850 0.000049897 9 6 -0.000023603 -0.000004817 0.000050047 10 1 0.000008281 0.000000818 -0.000009503 11 1 0.000008369 -0.000000800 -0.000009562 12 1 -0.000012468 -0.000001134 0.000012334 13 1 -0.000012483 0.000001120 0.000012341 14 6 0.000301323 0.000007962 -0.000395357 15 1 0.000032861 0.000000516 -0.000040633 16 1 0.000025579 0.000000599 -0.000035081 17 6 0.000303541 -0.000007251 -0.000397819 18 1 0.000025857 -0.000000549 -0.000035389 19 1 0.000033089 -0.000000435 -0.000040869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900857 RMS 0.000216507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491377 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 9.76995 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.026837 0.001113 0.724312 2 8 0 -3.158545 -0.001189 -0.110025 3 8 0 -1.708914 -0.003806 2.092178 4 6 0 1.919523 -1.416495 -0.141888 5 6 0 0.847181 -0.743334 -0.894946 6 6 0 0.847764 0.744968 -0.894199 7 6 0 1.920590 1.416530 -0.140406 8 6 0 2.870766 0.728463 0.520899 9 6 0 2.870223 -0.729840 0.520129 10 1 0 1.906012 -2.506644 -0.149803 11 1 0 1.907909 2.506694 -0.147186 12 1 0 3.663745 1.227781 1.076147 13 1 0 3.662830 -1.230338 1.074843 14 6 0 -0.080534 -1.469584 -1.541199 15 1 0 -0.886328 -1.041855 -2.121586 16 1 0 -0.089993 -2.549730 -1.548363 17 6 0 -0.079341 1.472589 -1.539786 18 1 0 -0.087955 2.552742 -1.545873 19 1 0 -0.885417 1.046045 -2.120647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406018 0.000000 3 O 1.404336 2.636501 0.000000 4 C 4.281784 5.271706 4.489131 0.000000 5 C 3.381742 4.148821 4.000429 1.473146 0.000000 6 C 3.381750 4.149963 4.001964 2.527165 1.488303 7 C 4.281743 5.273373 4.491668 2.833026 2.527163 8 C 4.955496 6.105985 4.896796 2.438237 2.875014 9 C 4.955521 6.105249 4.895606 1.346697 2.468870 10 H 4.745548 5.650542 4.935420 1.090262 2.187607 11 H 4.745490 5.653301 4.939512 3.923210 3.499568 12 H 5.831915 7.032852 5.604872 3.393835 3.962768 13 H 5.831952 7.031777 5.603123 2.134059 3.470608 14 C 3.329201 3.698458 4.242823 2.441540 1.343777 15 H 3.238468 3.208167 4.417013 3.454324 2.144484 16 H 3.927240 4.240270 4.728231 2.701952 2.137361 17 C 3.329282 3.701044 4.245752 3.781055 2.486881 18 H 3.927317 4.244143 4.732745 4.664331 3.487450 19 H 3.238597 3.210360 4.419076 4.224604 2.775989 6 7 8 9 10 6 C 0.000000 7 C 1.473145 0.000000 8 C 2.468869 1.346698 0.000000 9 C 2.875017 2.438240 1.458304 0.000000 10 H 3.499571 3.923213 3.441876 2.129682 0.000000 11 H 2.187604 1.090258 2.129679 3.441875 5.013339 12 H 3.470608 2.134061 1.089235 2.184287 4.305636 13 H 3.962772 3.393839 2.184290 1.089235 2.493015 14 C 2.486883 3.781054 4.218274 3.674678 2.637773 15 H 2.776021 4.224632 4.922653 4.603008 3.718965 16 H 3.487457 4.664333 4.877960 4.043951 2.437594 17 C 1.343778 2.441543 3.674681 4.218278 4.659182 18 H 2.137357 2.701957 4.043955 4.877964 5.614473 19 H 2.144467 3.454314 4.602992 4.922631 4.929291 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.305637 2.458119 0.000000 14 C 4.659180 5.305271 4.573149 0.000000 15 H 4.929322 6.006655 5.563049 1.081251 0.000000 16 H 5.614475 5.937018 4.765048 1.080211 1.799005 17 C 2.637778 4.573153 5.305275 2.942173 2.704098 18 H 2.437605 4.765056 5.937023 4.022336 3.726926 19 H 3.718967 5.563038 6.006632 2.704068 2.087901 16 17 18 19 16 H 0.000000 17 C 4.022342 0.000000 18 H 5.102473 1.080205 0.000000 19 H 3.726903 1.081248 1.799013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179695 0.5980616 0.5851880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2391688793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000373 0.000001 -0.000495 Rot= 1.000000 0.000001 0.000067 0.000000 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) = -0.122286627685E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.57D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000509530 0.000013870 0.000871987 2 8 0.000000201 -0.000006873 0.000124843 3 8 -0.000705268 -0.000008811 0.000505798 4 6 0.000090620 0.000007583 -0.000096027 5 6 0.000192770 -0.000004528 -0.000249577 6 6 0.000193349 0.000005260 -0.000250496 7 6 0.000091273 -0.000007336 -0.000096556 8 6 -0.000021229 0.000004700 0.000044898 9 6 -0.000021421 -0.000004657 0.000045060 10 1 0.000007995 0.000000797 -0.000009157 11 1 0.000008086 -0.000000779 -0.000009221 12 1 -0.000011879 -0.000001100 0.000011435 13 1 -0.000011892 0.000001089 0.000011443 14 6 0.000290562 0.000007703 -0.000378334 15 1 0.000031849 0.000000430 -0.000038848 16 1 0.000024623 0.000000565 -0.000033465 17 6 0.000292888 -0.000007037 -0.000380901 18 1 0.000024912 -0.000000520 -0.000033787 19 1 0.000032091 -0.000000355 -0.000039094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871987 RMS 0.000209297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717125 at pt 95 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.01422 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.032130 0.001268 0.733356 2 8 0 -3.158830 -0.001341 -0.107736 3 8 0 -1.723660 -0.004003 2.103424 4 6 0 1.921978 -1.416482 -0.144646 5 6 0 0.852600 -0.743315 -0.901916 6 6 0 0.853205 0.744964 -0.901193 7 6 0 1.923064 1.416525 -0.143179 8 6 0 2.870368 0.728465 0.522240 9 6 0 2.869818 -0.729841 0.521474 10 1 0 1.908675 -2.506629 -0.152880 11 1 0 1.910603 2.506686 -0.150287 12 1 0 3.661045 1.227771 1.080761 13 1 0 3.660123 -1.230335 1.079458 14 6 0 -0.072507 -1.469510 -1.551913 15 1 0 -0.876456 -1.041499 -2.134629 16 1 0 -0.081871 -2.549630 -1.559501 17 6 0 -0.071251 1.472538 -1.550579 18 1 0 -0.079738 2.552665 -1.557126 19 1 0 -0.875472 1.045714 -2.133783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406021 0.000000 3 O 1.404374 2.636086 0.000000 4 C 4.291372 5.274334 4.509944 0.000000 5 C 3.398557 4.156058 4.026880 1.473154 0.000000 6 C 3.398528 4.157279 4.028512 2.527151 1.488279 7 C 4.291250 5.276102 4.512618 2.833007 2.527149 8 C 4.960632 6.105794 4.913425 2.438232 2.875021 9 C 4.960696 6.105016 4.912173 1.346696 2.468884 10 H 4.754461 5.653151 4.954584 1.090259 2.187607 11 H 4.754270 5.656073 4.958895 3.923188 3.499546 12 H 5.834144 7.030927 5.617664 3.393825 3.962770 13 H 5.834241 7.029792 5.615827 2.134063 3.470621 14 C 3.350488 3.710332 4.270305 2.441554 1.343755 15 H 3.263171 3.224819 4.444687 3.454255 2.144325 16 H 3.945603 4.250774 4.753178 2.702083 2.137388 17 C 3.350528 3.713120 4.273448 3.781011 2.486818 18 H 3.945602 4.254937 4.758010 4.664343 3.487411 19 H 3.263314 3.227216 4.446938 4.224311 2.775672 6 7 8 9 10 6 C 0.000000 7 C 1.473153 0.000000 8 C 2.468883 1.346697 0.000000 9 C 2.875024 2.438235 1.458306 0.000000 10 H 3.499550 3.923192 3.441870 2.129677 0.000000 11 H 2.187604 1.090256 2.129674 3.441869 5.013316 12 H 3.470621 2.134065 1.089230 2.184281 4.305625 13 H 3.962774 3.393829 2.184285 1.089229 2.493021 14 C 2.486820 3.781009 4.218260 3.674687 2.637800 15 H 2.775705 4.224342 4.922440 4.602889 3.718990 16 H 3.487418 4.664345 4.878039 4.044077 2.437766 17 C 1.343757 2.441558 3.674689 4.218265 4.659123 18 H 2.137384 2.702088 4.044082 4.878043 5.614459 19 H 2.144306 3.454245 4.602871 4.922416 4.928954 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.305626 2.458106 0.000000 14 C 4.659121 5.305252 4.573165 0.000000 15 H 4.928988 6.006432 5.562963 1.081242 0.000000 16 H 5.614460 5.937100 4.765203 1.080187 1.799054 17 C 2.637806 4.573170 5.305257 2.942048 2.703674 18 H 2.437779 4.765212 5.937105 4.022185 3.726430 19 H 3.718992 5.562950 6.006408 2.703642 2.087214 16 17 18 19 16 H 0.000000 17 C 4.022191 0.000000 18 H 5.102296 1.080181 0.000000 19 H 3.726406 1.081239 1.799062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095721 0.5963056 0.5822511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9582866217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000375 0.000001 -0.000494 Rot= 1.000000 0.000001 0.000066 0.000000 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) = -0.123207653402E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.76D-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 16 -0.000493056 0.000014828 0.000843586 2 8 0.000006490 -0.000007263 0.000118718 3 8 -0.000688247 -0.000009313 0.000485219 4 6 0.000087852 0.000007393 -0.000093146 5 6 0.000185946 -0.000004451 -0.000239513 6 6 0.000186548 0.000005176 -0.000240484 7 6 0.000088525 -0.000007156 -0.000093717 8 6 -0.000019231 0.000004569 0.000040233 9 6 -0.000019426 -0.000004517 0.000040416 10 1 0.000007724 0.000000775 -0.000008838 11 1 0.000007820 -0.000000760 -0.000008907 12 1 -0.000011323 -0.000001070 0.000010585 13 1 -0.000011337 0.000001061 0.000010594 14 6 0.000279868 0.000007456 -0.000361731 15 1 0.000030815 0.000000359 -0.000037096 16 1 0.000023675 0.000000535 -0.000031907 17 6 0.000282307 -0.000006840 -0.000364418 18 1 0.000023977 -0.000000496 -0.000032243 19 1 0.000031072 -0.000000287 -0.000037351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843586 RMS 0.000202205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963312 at pt 95 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.25850 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.037429 0.001440 0.742419 2 8 0 -3.159000 -0.001507 -0.105511 3 8 0 -1.738571 -0.004218 2.114655 4 6 0 1.924448 -1.416468 -0.147420 5 6 0 0.858020 -0.743295 -0.908849 6 6 0 0.858648 0.744960 -0.908152 7 6 0 1.925554 1.416519 -0.145970 8 6 0 2.870008 0.728466 0.523494 9 6 0 2.869450 -0.729842 0.522734 10 1 0 1.911346 -2.506613 -0.155961 11 1 0 1.913307 2.506678 -0.153395 12 1 0 3.658399 1.227762 1.085235 13 1 0 3.657469 -1.230331 1.083934 14 6 0 -0.064498 -1.469438 -1.562532 15 1 0 -0.866589 -1.041160 -2.147592 16 1 0 -0.073778 -2.549533 -1.570508 17 6 0 -0.063172 1.472488 -1.561283 18 1 0 -0.071541 2.552590 -1.568259 19 1 0 -0.865524 1.045400 -2.146848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406028 0.000000 3 O 1.404415 2.635672 0.000000 4 C 4.301017 5.276866 4.530909 0.000000 5 C 3.415398 4.163179 4.053406 1.473162 0.000000 6 C 3.415329 4.164486 4.055143 2.527136 1.488255 7 C 4.300805 5.278743 4.533733 2.832988 2.527134 8 C 4.965826 6.105526 4.930275 2.438227 2.875026 9 C 4.965934 6.104702 4.928956 1.346696 2.468898 10 H 4.763427 5.655661 4.973889 1.090257 2.187607 11 H 4.763088 5.658762 4.978439 3.923166 3.499523 12 H 5.836425 7.028934 5.630699 3.393814 3.962771 13 H 5.836589 7.027734 5.628765 2.134067 3.470634 14 C 3.371756 3.722053 4.297802 2.441568 1.343736 15 H 3.287863 3.241315 4.472399 3.454191 2.144175 16 H 3.963965 4.261132 4.778137 2.702207 2.137414 17 C 3.371752 3.725062 4.301179 3.780967 2.486757 18 H 3.963876 4.265613 4.783316 4.664353 3.487372 19 H 3.288020 3.243933 4.474854 4.224033 2.775370 6 7 8 9 10 6 C 0.000000 7 C 1.473160 0.000000 8 C 2.468897 1.346697 0.000000 9 C 2.875031 2.438231 1.458308 0.000000 10 H 3.499527 3.923170 3.441864 2.129673 0.000000 11 H 2.187604 1.090253 2.129670 3.441863 5.013292 12 H 3.470634 2.134068 1.089225 2.184276 4.305615 13 H 3.962775 3.393820 2.184279 1.089224 2.493027 14 C 2.486759 3.780966 4.218247 3.674695 2.637827 15 H 2.775406 4.224066 4.922238 4.602776 3.719014 16 H 3.487380 4.664355 4.878114 4.044197 2.437930 17 C 1.343737 2.441572 3.674698 4.218253 4.659066 18 H 2.137410 2.702213 4.044202 4.878119 5.614442 19 H 2.144155 3.454180 4.602757 4.922213 4.928634 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.305615 2.458094 0.000000 14 C 4.659064 5.305235 4.573182 0.000000 15 H 4.928671 6.006221 5.562881 1.081234 0.000000 16 H 5.614444 5.937177 4.765350 1.080164 1.799101 17 C 2.637834 4.573187 5.305241 2.941927 2.703269 18 H 2.437944 4.765360 5.937183 4.022039 3.725959 19 H 3.719017 5.562868 6.006195 2.703235 2.086561 16 17 18 19 16 H 0.000000 17 C 4.022046 0.000000 18 H 5.102124 1.080157 0.000000 19 H 3.725933 1.081230 1.799110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013572 0.5945268 0.5793256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6796579957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000375 0.000001 -0.000493 Rot= 1.000000 0.000001 0.000065 0.000000 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) = -0.124095748486E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.22D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 16 -0.000476471 0.000015839 0.000815465 2 8 0.000012770 -0.000007676 0.000112796 3 8 -0.000671142 -0.000009849 0.000464757 4 6 0.000085124 0.000007211 -0.000090319 5 6 0.000179160 -0.000004382 -0.000229628 6 6 0.000179783 0.000005091 -0.000230653 7 6 0.000085828 -0.000006980 -0.000090933 8 6 -0.000017367 0.000004460 0.000035834 9 6 -0.000017565 -0.000004396 0.000036037 10 1 0.000007465 0.000000756 -0.000008533 11 1 0.000007564 -0.000000740 -0.000008608 12 1 -0.000010790 -0.000001040 0.000009774 13 1 -0.000010804 0.000001033 0.000009788 14 6 0.000269159 0.000007223 -0.000345417 15 1 0.000029756 0.000000295 -0.000035364 16 1 0.000022730 0.000000513 -0.000030392 17 6 0.000271727 -0.000006652 -0.000348229 18 1 0.000023047 -0.000000475 -0.000030744 19 1 0.000030026 -0.000000231 -0.000035632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815465 RMS 0.000195177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006241994 at pt 95 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.50277 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.042733 0.001631 0.751499 2 8 0 -3.159047 -0.001690 -0.103355 3 8 0 -1.753652 -0.004455 2.125871 4 6 0 1.926932 -1.416454 -0.150212 5 6 0 0.863440 -0.743274 -0.915743 6 6 0 0.864093 0.744956 -0.915076 7 6 0 1.928060 1.416513 -0.148782 8 6 0 2.869685 0.728467 0.524663 9 6 0 2.869120 -0.729842 0.523907 10 1 0 1.914027 -2.506597 -0.159050 11 1 0 1.916023 2.506670 -0.156513 12 1 0 3.655809 1.227753 1.089571 13 1 0 3.654871 -1.230328 1.088272 14 6 0 -0.056511 -1.469367 -1.573053 15 1 0 -0.856736 -1.040836 -2.160464 16 1 0 -0.065718 -2.549438 -1.581386 17 6 0 -0.055110 1.472440 -1.571896 18 1 0 -0.063368 2.552518 -1.579273 19 1 0 -0.855584 1.045101 -2.159830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406038 0.000000 3 O 1.404459 2.635259 0.000000 4 C 4.310718 5.279293 4.552032 0.000000 5 C 3.432262 4.170171 4.080006 1.473169 0.000000 6 C 3.432148 4.171573 4.081858 2.527121 1.488230 7 C 4.310405 5.281290 4.555019 2.832968 2.527118 8 C 4.971075 6.105173 4.947351 2.438222 2.875032 9 C 4.971232 6.104298 4.945957 1.346696 2.468912 10 H 4.772447 5.658068 4.993340 1.090255 2.187607 11 H 4.771945 5.661363 4.998154 3.923145 3.499500 12 H 5.838754 7.026867 5.643981 3.393804 3.962771 13 H 5.838992 7.025596 5.641941 2.134071 3.470646 14 C 3.393001 3.733606 4.325309 2.441582 1.343717 15 H 3.312530 3.257630 4.500135 3.454130 2.144033 16 H 3.982323 4.271332 4.803105 2.702326 2.137439 17 C 3.392947 3.736856 4.328943 3.780924 2.486696 18 H 3.982136 4.276159 4.808666 4.664360 3.487333 19 H 3.312700 3.260491 4.502813 4.223768 2.775082 6 7 8 9 10 6 C 0.000000 7 C 1.473167 0.000000 8 C 2.468910 1.346697 0.000000 9 C 2.875036 2.438226 1.458309 0.000000 10 H 3.499504 3.923149 3.441857 2.129669 0.000000 11 H 2.187604 1.090250 2.129666 3.441856 5.013268 12 H 3.470646 2.134072 1.089220 2.184269 4.305604 13 H 3.962776 3.393810 2.184273 1.089219 2.493033 14 C 2.486699 3.780923 4.218235 3.674704 2.637853 15 H 2.775121 4.223804 4.922047 4.602670 3.719038 16 H 3.487341 4.664363 4.878185 4.044312 2.438086 17 C 1.343719 2.441587 3.674708 4.218241 4.659009 18 H 2.137434 2.702332 4.044318 4.878191 5.614425 19 H 2.144012 3.454118 4.602649 4.922020 4.928328 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.305605 2.458081 0.000000 14 C 4.659007 5.305218 4.573198 0.000000 15 H 4.928368 6.006021 5.562804 1.081227 0.000000 16 H 5.614427 5.937251 4.765491 1.080143 1.799145 17 C 2.637860 4.573205 5.305225 2.941808 2.702882 18 H 2.438102 4.765502 5.937257 4.021896 3.725508 19 H 3.719041 5.562790 6.005992 2.702846 2.085937 16 17 18 19 16 H 0.000000 17 C 4.021903 0.000000 18 H 5.101958 1.080135 0.000000 19 H 3.725480 1.081223 1.799155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4933247 0.5927257 0.5764126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4033553329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000376 0.000001 -0.000491 Rot= 1.000000 0.000001 0.000064 0.000000 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) = -0.124951157435E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.21D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-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 16 -0.000459741 0.000016886 0.000787458 2 8 0.000019086 -0.000008104 0.000106997 3 8 -0.000653849 -0.000010410 0.000444309 4 6 0.000082416 0.000007028 -0.000087518 5 6 0.000172359 -0.000004291 -0.000219830 6 6 0.000173008 0.000004995 -0.000220918 7 6 0.000083148 -0.000006805 -0.000088179 8 6 -0.000015588 0.000004350 0.000031650 9 6 -0.000015791 -0.000004275 0.000031876 10 1 0.000007210 0.000000738 -0.000008238 11 1 0.000007314 -0.000000722 -0.000008319 12 1 -0.000010272 -0.000001011 0.000008995 13 1 -0.000010285 0.000001006 0.000009010 14 6 0.000258381 0.000006990 -0.000329291 15 1 0.000028665 0.000000241 -0.000033648 16 1 0.000021784 0.000000490 -0.000028908 17 6 0.000261085 -0.000006466 -0.000332240 18 1 0.000022119 -0.000000458 -0.000029279 19 1 0.000028951 -0.000000180 -0.000033926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787458 RMS 0.000188172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553620 at pt 143 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.74704 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.048038 0.001843 0.760597 2 8 0 -3.158959 -0.001891 -0.101272 3 8 0 -1.768910 -0.004715 2.137071 4 6 0 1.929432 -1.416441 -0.153023 5 6 0 0.868857 -0.743253 -0.922599 6 6 0 0.869537 0.744951 -0.921963 7 6 0 1.930583 1.416508 -0.151615 8 6 0 2.869400 0.728468 0.525744 9 6 0 2.868827 -0.729842 0.524995 10 1 0 1.916720 -2.506581 -0.162149 11 1 0 1.918755 2.506662 -0.159647 12 1 0 3.653275 1.227744 1.093769 13 1 0 3.652328 -1.230324 1.092473 14 6 0 -0.048551 -1.469297 -1.583471 15 1 0 -0.846908 -1.040525 -2.173232 16 1 0 -0.057695 -2.549346 -1.592132 17 6 0 -0.047068 1.472392 -1.582416 18 1 0 -0.055222 2.552448 -1.590169 19 1 0 -0.845660 1.044814 -2.172718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406050 0.000000 3 O 1.404506 2.634848 0.000000 4 C 4.320474 5.281605 4.573318 0.000000 5 C 3.449144 4.177020 4.106682 1.473175 0.000000 6 C 3.448980 4.178527 4.108661 2.527105 1.488204 7 C 4.320051 5.283732 4.576485 2.832949 2.527102 8 C 4.976378 6.104727 4.964661 2.438216 2.875036 9 C 4.976589 6.103796 4.963185 1.346696 2.468925 10 H 4.781522 5.660361 5.012945 1.090252 2.187607 11 H 4.780839 5.663870 5.018048 3.923122 3.499476 12 H 5.841131 7.024718 5.657520 3.393794 3.962771 13 H 5.841451 7.023369 5.655363 2.134074 3.470658 14 C 3.414214 3.744974 4.352824 2.441596 1.343700 15 H 3.337154 3.273738 4.527881 3.454073 2.143899 16 H 4.000671 4.281358 4.828081 2.702440 2.137463 17 C 3.414104 3.748488 4.356739 3.780882 2.486637 18 H 4.000376 4.286565 4.834059 4.664366 3.487294 19 H 3.337340 3.276863 4.530804 4.223514 2.774807 6 7 8 9 10 6 C 0.000000 7 C 1.473174 0.000000 8 C 2.468923 1.346697 0.000000 9 C 2.875041 2.438221 1.458310 0.000000 10 H 3.499481 3.923127 3.441851 2.129666 0.000000 11 H 2.187604 1.090248 2.129662 3.441850 5.013243 12 H 3.470657 2.134076 1.089215 2.184263 4.305593 13 H 3.962776 3.393801 2.184267 1.089214 2.493039 14 C 2.486639 3.780880 4.218223 3.674714 2.637879 15 H 2.774848 4.223553 4.921865 4.602569 3.719061 16 H 3.487303 4.664369 4.878253 4.044423 2.438236 17 C 1.343702 2.441601 3.674718 4.218230 4.658954 18 H 2.137457 2.702447 4.044429 4.878259 5.614407 19 H 2.143876 3.454061 4.602548 4.921836 4.928035 11 12 13 14 15 11 H 0.000000 12 H 2.493038 0.000000 13 H 4.305594 2.458069 0.000000 14 C 4.658951 5.305202 4.573215 0.000000 15 H 4.928078 6.005829 5.562732 1.081220 0.000000 16 H 5.614409 5.937321 4.765627 1.080122 1.799188 17 C 2.637887 4.573222 5.305209 2.941690 2.702510 18 H 2.438253 4.765639 5.937328 4.021756 3.725074 19 H 3.719065 5.562716 6.005799 2.702471 2.085339 16 17 18 19 16 H 0.000000 17 C 4.021764 0.000000 18 H 5.101795 1.080114 0.000000 19 H 3.725044 1.081216 1.799198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854751 0.5909031 0.5735127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1294525910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 0.000001 -0.000490 Rot= 1.000000 0.000001 0.000063 0.000000 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) = -0.125773958059E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.21D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.32D-09 Max=6.51D-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 16 -0.000442866 0.000017984 0.000759455 2 8 0.000025470 -0.000008553 0.000101275 3 8 -0.000636295 -0.000011007 0.000423791 4 6 0.000079707 0.000006845 -0.000084713 5 6 0.000165507 -0.000004199 -0.000210080 6 6 0.000166187 0.000004899 -0.000211233 7 6 0.000080472 -0.000006630 -0.000085425 8 6 -0.000013858 0.000004245 0.000027637 9 6 -0.000014066 -0.000004158 0.000027887 10 1 0.000006959 0.000000718 -0.000007948 11 1 0.000007067 -0.000000704 -0.000008036 12 1 -0.000009759 -0.000000983 0.000008240 13 1 -0.000009772 0.000000980 0.000008258 14 6 0.000247491 0.000006756 -0.000313276 15 1 0.000027544 0.000000192 -0.000031942 16 1 0.000020833 0.000000470 -0.000027447 17 6 0.000250347 -0.000006279 -0.000316373 18 1 0.000021186 -0.000000441 -0.000027837 19 1 0.000027845 -0.000000135 -0.000032233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759455 RMS 0.000181164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905833 at pt 143 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 10.99132 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.053343 0.002077 0.769716 2 8 0 -3.158725 -0.002112 -0.099267 3 8 0 -1.784353 -0.005001 2.148254 4 6 0 1.931948 -1.416427 -0.155856 5 6 0 0.874269 -0.743232 -0.929413 6 6 0 0.874979 0.744946 -0.928812 7 6 0 1.933124 1.416502 -0.154473 8 6 0 2.869157 0.728469 0.526737 9 6 0 2.868575 -0.729842 0.525995 10 1 0 1.919427 -2.506564 -0.165262 11 1 0 1.921504 2.506654 -0.162798 12 1 0 3.650802 1.227736 1.097825 13 1 0 3.649846 -1.230320 1.096534 14 6 0 -0.040625 -1.469229 -1.593782 15 1 0 -0.837115 -1.040225 -2.185884 16 1 0 -0.049715 -2.549256 -1.602745 17 6 0 -0.039051 1.472345 -1.592838 18 1 0 -0.047106 2.552379 -1.600947 19 1 0 -0.835761 1.044538 -2.185501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406065 0.000000 3 O 1.404554 2.634437 0.000000 4 C 4.330286 5.283790 4.594773 0.000000 5 C 3.466041 4.183712 4.133436 1.473182 0.000000 6 C 3.465822 4.185332 4.135554 2.527088 1.488178 7 C 4.329740 5.286061 4.598137 2.832930 2.527085 8 C 4.981736 6.104178 4.982214 2.438211 2.875040 9 C 4.982006 6.103187 4.980649 1.346697 2.468937 10 H 4.790654 5.662532 5.032709 1.090250 2.187606 11 H 4.789770 5.666275 5.038130 3.923100 3.499451 12 H 5.843558 7.022479 5.671328 3.393784 3.962769 13 H 5.843969 7.021045 5.669042 2.134078 3.470668 14 C 3.435389 3.756136 4.380341 2.441610 1.343684 15 H 3.361722 3.289608 4.555623 3.454019 2.143772 16 H 4.019005 4.291193 4.853061 2.702550 2.137486 17 C 3.435218 3.759939 4.384564 3.780841 2.486578 18 H 4.018590 4.296817 4.859499 4.664371 3.487254 19 H 3.361924 3.293024 4.558814 4.223271 2.774542 6 7 8 9 10 6 C 0.000000 7 C 1.473181 0.000000 8 C 2.468935 1.346698 0.000000 9 C 2.875046 2.438216 1.458311 0.000000 10 H 3.499457 3.923106 3.441844 2.129663 0.000000 11 H 2.187603 1.090245 2.129659 3.441843 5.013219 12 H 3.470668 2.134080 1.089209 2.184257 4.305583 13 H 3.962775 3.393791 2.184261 1.089209 2.493046 14 C 2.486581 3.780838 4.218211 3.674724 2.637904 15 H 2.774587 4.223312 4.921691 4.602474 3.719084 16 H 3.487264 4.664374 4.878318 4.044530 2.438381 17 C 1.343686 2.441616 3.674728 4.218220 4.658898 18 H 2.137480 2.702557 4.044537 4.878325 5.614388 19 H 2.143748 3.454006 4.602451 4.921661 4.927754 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.305584 2.458056 0.000000 14 C 4.658895 5.305186 4.573232 0.000000 15 H 4.927799 6.005646 5.562663 1.081215 0.000000 16 H 5.614390 5.937388 4.765758 1.080103 1.799229 17 C 2.637913 4.573239 5.305194 2.941574 2.702151 18 H 2.438399 4.765771 5.937395 4.021619 3.724657 19 H 3.719089 5.562647 6.005614 2.702109 2.084764 16 17 18 19 16 H 0.000000 17 C 4.021628 0.000000 18 H 5.101636 1.080094 0.000000 19 H 3.724625 1.081210 1.799240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4778093 0.5890592 0.5706268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8580266199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 0.000001 -0.000488 Rot= 1.000000 0.000001 0.000061 0.000000 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) = -0.126564122081E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.20D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.39D-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 16 -0.000425860 0.000019124 0.000731385 2 8 0.000031932 -0.000009018 0.000095601 3 8 -0.000618434 -0.000011634 0.000403153 4 6 0.000076983 0.000006658 -0.000081890 5 6 0.000158585 -0.000004093 -0.000200332 6 6 0.000159297 0.000004792 -0.000201556 7 6 0.000077786 -0.000006449 -0.000082656 8 6 -0.000012144 0.000004139 0.000023768 9 6 -0.000012359 -0.000004039 0.000024045 10 1 0.000006709 0.000000699 -0.000007661 11 1 0.000006823 -0.000000686 -0.000007756 12 1 -0.000009245 -0.000000954 0.000007505 13 1 -0.000009259 0.000000953 0.000007526 14 6 0.000236472 0.000006515 -0.000297332 15 1 0.000026390 0.000000147 -0.000030243 16 1 0.000019875 0.000000451 -0.000026004 17 6 0.000239491 -0.000006082 -0.000300590 18 1 0.000020248 -0.000000426 -0.000026413 19 1 0.000026710 -0.000000096 -0.000030549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731385 RMS 0.000174138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303859 at pt 143 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.23559 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.058646 0.002337 0.778855 2 8 0 -3.158332 -0.002355 -0.097349 3 8 0 -1.799991 -0.005318 2.159418 4 6 0 1.934481 -1.416413 -0.158711 5 6 0 0.879673 -0.743211 -0.936183 6 6 0 0.880416 0.744940 -0.935621 7 6 0 1.935685 1.416497 -0.157356 8 6 0 2.868958 0.728470 0.527638 9 6 0 2.868366 -0.729841 0.526905 10 1 0 1.922149 -2.506548 -0.168390 11 1 0 1.924272 2.506646 -0.165969 12 1 0 3.648395 1.227728 1.101734 13 1 0 3.647428 -1.230316 1.100449 14 6 0 -0.032738 -1.469160 -1.603980 15 1 0 -0.827368 -1.039936 -2.198407 16 1 0 -0.041782 -2.549168 -1.613222 17 6 0 -0.031064 1.472299 -1.603158 18 1 0 -0.039025 2.552311 -1.611604 19 1 0 -0.825898 1.044272 -2.198167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406082 0.000000 3 O 1.404605 2.634027 0.000000 4 C 4.340154 5.285836 4.616404 0.000000 5 C 3.482946 4.190226 4.160268 1.473188 0.000000 6 C 3.482667 4.191973 4.162539 2.527071 1.488152 7 C 4.339472 5.288266 4.619987 2.832910 2.527068 8 C 4.987149 6.103519 5.000024 2.438205 2.875043 9 C 4.987485 6.102461 4.998359 1.346697 2.468949 10 H 4.799844 5.664567 5.052640 1.090248 2.187606 11 H 4.798738 5.668567 5.058410 3.923078 3.499427 12 H 5.846036 7.020145 5.685420 3.393774 3.962768 13 H 5.846549 7.018617 5.682993 2.134082 3.470678 14 C 3.456517 3.767067 4.407855 2.441624 1.343669 15 H 3.386217 3.305210 4.583347 3.453969 2.143652 16 H 4.037319 4.300815 4.878041 2.702656 2.137508 17 C 3.456278 3.771189 4.412418 3.780800 2.486520 18 H 4.036772 4.306898 4.884985 4.664375 3.487215 19 H 3.386437 3.308944 4.586834 4.223037 2.774288 6 7 8 9 10 6 C 0.000000 7 C 1.473186 0.000000 8 C 2.468947 1.346698 0.000000 9 C 2.875050 2.438211 1.458311 0.000000 10 H 3.499433 3.923084 3.441837 2.129660 0.000000 11 H 2.187602 1.090243 2.129656 3.441836 5.013195 12 H 3.470678 2.134084 1.089204 2.184250 4.305573 13 H 3.962774 3.393782 2.184255 1.089204 2.493052 14 C 2.486523 3.780797 4.218200 3.674734 2.637929 15 H 2.774336 4.223081 4.921525 4.602384 3.719108 16 H 3.487225 4.664378 4.878381 4.044633 2.438520 17 C 1.343671 2.441631 3.674739 4.218209 4.658844 18 H 2.137502 2.702664 4.044641 4.878388 5.614368 19 H 2.143625 3.453955 4.602359 4.921492 4.927482 11 12 13 14 15 11 H 0.000000 12 H 2.493051 0.000000 13 H 4.305574 2.458044 0.000000 14 C 4.658840 5.305170 4.573248 0.000000 15 H 4.927532 6.005471 5.562598 1.081210 0.000000 16 H 5.614371 5.937451 4.765884 1.080085 1.799268 17 C 2.637940 4.573257 5.305179 2.941460 2.701804 18 H 2.438540 4.765898 5.937460 4.021484 3.724254 19 H 3.719113 5.562580 6.005436 2.701760 2.084209 16 17 18 19 16 H 0.000000 17 C 4.021494 0.000000 18 H 5.101480 1.080075 0.000000 19 H 3.724219 1.081204 1.799280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4703285 0.5871945 0.5677557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5891586048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 0.000001 -0.000486 Rot= 1.000000 0.000001 0.000060 0.000000 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) = -0.127321567896E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.20D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.10D-09 Max=6.21D-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 16 -0.000408765 0.000020307 0.000703210 2 8 0.000038481 -0.000009501 0.000089976 3 8 -0.000600250 -0.000012293 0.000382364 4 6 0.000074241 0.000006464 -0.000079036 5 6 0.000151583 -0.000003980 -0.000190570 6 6 0.000152327 0.000004683 -0.000191873 7 6 0.000075088 -0.000006262 -0.000079861 8 6 -0.000010424 0.000004030 0.000020022 9 6 -0.000010645 -0.000003917 0.000020326 10 1 0.000006458 0.000000679 -0.000007374 11 1 0.000006578 -0.000000667 -0.000007476 12 1 -0.000008727 -0.000000924 0.000006790 13 1 -0.000008741 0.000000926 0.000006813 14 6 0.000225317 0.000006264 -0.000281437 15 1 0.000025205 0.000000108 -0.000028553 16 1 0.000018910 0.000000432 -0.000024573 17 6 0.000228514 -0.000005878 -0.000284868 18 1 0.000019305 -0.000000412 -0.000025006 19 1 0.000025545 -0.000000058 -0.000028873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703210 RMS 0.000167088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007757601 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.47987 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.063945 0.002626 0.788016 2 8 0 -3.157766 -0.002623 -0.095527 3 8 0 -1.815833 -0.005667 2.170563 4 6 0 1.937032 -1.416399 -0.161590 5 6 0 0.885065 -0.743190 -0.942906 6 6 0 0.885844 0.744935 -0.942387 7 6 0 1.938267 1.416492 -0.160266 8 6 0 2.868808 0.728471 0.528443 9 6 0 2.868205 -0.729840 0.527720 10 1 0 1.924887 -2.506532 -0.171536 11 1 0 1.927060 2.506638 -0.169163 12 1 0 3.646060 1.227720 1.105490 13 1 0 3.645082 -1.230311 1.104212 14 6 0 -0.024897 -1.469093 -1.614057 15 1 0 -0.817680 -1.039657 -2.210785 16 1 0 -0.033905 -2.549081 -1.623555 17 6 0 -0.023113 1.472254 -1.613371 18 1 0 -0.030982 2.552246 -1.622137 19 1 0 -0.816081 1.044016 -2.210704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404658 2.633620 0.000000 4 C 4.350080 5.287730 4.638221 0.000000 5 C 3.499856 4.196543 4.187181 1.473193 0.000000 6 C 3.499510 4.198428 4.189620 2.527054 1.488125 7 C 4.349248 5.290334 4.642044 2.832891 2.527051 8 C 4.992622 6.102739 5.018105 2.438200 2.875045 9 C 4.993032 6.101607 5.016331 1.346698 2.468960 10 H 4.809094 5.666453 5.072744 1.090246 2.187605 11 H 4.807742 5.670738 5.078902 3.923057 3.499402 12 H 5.848573 7.017709 5.699816 3.393764 3.962765 13 H 5.849197 7.016077 5.697232 2.134086 3.470688 14 C 3.477589 3.777743 4.435359 2.441639 1.343655 15 H 3.410621 3.320506 4.611036 3.453921 2.143537 16 H 4.055606 4.310200 4.903014 2.702758 2.137530 17 C 3.477277 3.782216 4.440298 3.780760 2.486463 18 H 4.054915 4.316789 4.910518 4.664377 3.487175 19 H 3.410862 3.324593 4.614850 4.222812 2.774043 6 7 8 9 10 6 C 0.000000 7 C 1.473192 0.000000 8 C 2.468958 1.346699 0.000000 9 C 2.875053 2.438206 1.458311 0.000000 10 H 3.499408 3.923063 3.441831 2.129658 0.000000 11 H 2.187602 1.090240 2.129653 3.441830 5.013171 12 H 3.470688 2.134088 1.089199 2.184243 4.305562 13 H 3.962772 3.393772 2.184248 1.089198 2.493059 14 C 2.486466 3.780757 4.218189 3.674744 2.637954 15 H 2.774095 4.222859 4.921366 4.602298 3.719131 16 H 3.487187 4.664381 4.878441 4.044733 2.438654 17 C 1.343658 2.441646 3.674750 4.218200 4.658790 18 H 2.137523 2.702767 4.044741 4.878449 5.614347 19 H 2.143509 3.453906 4.602271 4.921331 4.927220 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.305564 2.458032 0.000000 14 C 4.658786 5.305154 4.573265 0.000000 15 H 4.927274 6.005303 5.562536 1.081206 0.000000 16 H 5.614351 5.937513 4.766006 1.080067 1.799306 17 C 2.637965 4.573274 5.305165 2.941347 2.701469 18 H 2.438676 4.766022 5.937522 4.021351 3.723864 19 H 3.719136 5.562517 6.005266 2.701421 2.083674 16 17 18 19 16 H 0.000000 17 C 4.021362 0.000000 18 H 5.101328 1.080056 0.000000 19 H 3.723827 1.081200 1.799319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4630347 0.5853094 0.5649001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3229369870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 0.000001 -0.000483 Rot= 1.000000 0.000001 0.000059 0.000000 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) = -0.128046202493E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.19D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.90D-09 Max=6.07D-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 16 -0.000391627 0.000021534 0.000674923 2 8 0.000045100 -0.000010001 0.000084414 3 8 -0.000581744 -0.000012986 0.000361413 4 6 0.000071479 0.000006263 -0.000076145 5 6 0.000144503 -0.000003861 -0.000180794 6 6 0.000145283 0.000004561 -0.000182183 7 6 0.000072375 -0.000006063 -0.000077031 8 6 -0.000008677 0.000003918 0.000016390 9 6 -0.000008908 -0.000003789 0.000016724 10 1 0.000006208 0.000000659 -0.000007086 11 1 0.000006335 -0.000000645 -0.000007196 12 1 -0.000008201 -0.000000893 0.000006090 13 1 -0.000008215 0.000000897 0.000006117 14 6 0.000214028 0.000006004 -0.000265587 15 1 0.000023993 0.000000068 -0.000026872 16 1 0.000017936 0.000000414 -0.000023154 17 6 0.000217423 -0.000005659 -0.000269203 18 1 0.000018356 -0.000000395 -0.000023611 19 1 0.000024353 -0.000000027 -0.000027209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674923 RMS 0.000160019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008276269 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.72414 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.069239 0.002947 0.797200 2 8 0 -3.157011 -0.002918 -0.093809 3 8 0 -1.831892 -0.006054 2.181686 4 6 0 1.939602 -1.416384 -0.164494 5 6 0 0.890442 -0.743168 -0.949578 6 6 0 0.891262 0.744930 -0.949105 7 6 0 1.940872 1.416487 -0.163205 8 6 0 2.868711 0.728472 0.529147 9 6 0 2.868097 -0.729839 0.528435 10 1 0 1.927642 -2.506515 -0.174699 11 1 0 1.929871 2.506630 -0.172382 12 1 0 3.643807 1.227712 1.109085 13 1 0 3.642818 -1.230307 1.107815 14 6 0 -0.017110 -1.469026 -1.624005 15 1 0 -0.808063 -1.039387 -2.223005 16 1 0 -0.026090 -2.548996 -1.633738 17 6 0 -0.015205 1.472209 -1.623468 18 1 0 -0.022984 2.552182 -1.632542 19 1 0 -0.806322 1.043769 -2.223099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406122 0.000000 3 O 1.404712 2.633216 0.000000 4 C 4.360065 5.289456 4.660232 0.000000 5 C 3.516765 4.202640 4.214173 1.473198 0.000000 6 C 3.516346 4.204678 4.216800 2.527036 1.488098 7 C 4.359067 5.292253 4.664321 2.832872 2.527033 8 C 4.998159 6.101830 5.036476 2.438194 2.875047 9 C 4.998649 6.100617 5.034581 1.346699 2.468971 10 H 4.818407 5.668177 5.093030 1.090244 2.187604 11 H 4.816783 5.672774 5.099616 3.923035 3.499376 12 H 5.851173 7.015164 5.714537 3.393754 3.962762 13 H 5.851922 7.013419 5.711781 2.134089 3.470697 14 C 3.498595 3.788132 4.462847 2.441653 1.343642 15 H 3.434918 3.335460 4.638675 3.453876 2.143428 16 H 4.073859 4.319324 4.927975 2.702857 2.137551 17 C 3.498203 3.792994 4.468201 3.780720 2.486407 18 H 4.073009 4.326472 4.936098 4.664379 3.487136 19 H 3.435182 3.339935 4.642850 4.222594 2.773807 6 7 8 9 10 6 C 0.000000 7 C 1.473197 0.000000 8 C 2.468969 1.346700 0.000000 9 C 2.875056 2.438202 1.458311 0.000000 10 H 3.499383 3.923041 3.441824 2.129656 0.000000 11 H 2.187600 1.090237 2.129650 3.441823 5.013147 12 H 3.470697 2.134092 1.089194 2.184236 4.305552 13 H 3.962769 3.393763 2.184242 1.089193 2.493066 14 C 2.486409 3.780717 4.218178 3.674754 2.637978 15 H 2.773862 4.222646 4.921213 4.602216 3.719154 16 H 3.487149 4.664382 4.878498 4.044829 2.438784 17 C 1.343645 2.441661 3.674760 4.218190 4.658737 18 H 2.137543 2.702866 4.044839 4.878507 5.614327 19 H 2.143397 3.453861 4.602188 4.921176 4.926968 11 12 13 14 15 11 H 0.000000 12 H 2.493064 0.000000 13 H 4.305553 2.458019 0.000000 14 C 4.658733 5.305139 4.573281 0.000000 15 H 4.927025 6.005141 5.562477 1.081202 0.000000 16 H 5.614330 5.937571 4.766124 1.080051 1.799343 17 C 2.637991 4.573291 5.305151 2.941236 2.701145 18 H 2.438808 4.766141 5.937582 4.021221 3.723488 19 H 3.719160 5.562457 6.005101 2.701094 2.083156 16 17 18 19 16 H 0.000000 17 C 4.021233 0.000000 18 H 5.101179 1.080039 0.000000 19 H 3.723448 1.081196 1.799356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559305 0.5834041 0.5620607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0594554888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000377 0.000001 -0.000481 Rot= 1.000000 0.000001 0.000057 0.000000 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) = -0.128737967514E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.19D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.91D-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 16 -0.000374519 0.000022810 0.000646547 2 8 0.000051778 -0.000010520 0.000078949 3 8 -0.000562933 -0.000013714 0.000340300 4 6 0.000068703 0.000006047 -0.000073219 5 6 0.000137352 -0.000003720 -0.000171003 6 6 0.000138175 0.000004438 -0.000172487 7 6 0.000069652 -0.000005854 -0.000074174 8 6 -0.000006895 0.000003801 0.000012866 9 6 -0.000007134 -0.000003656 0.000013234 10 1 0.000005956 0.000000636 -0.000006796 11 1 0.000006090 -0.000000625 -0.000006914 12 1 -0.000007664 -0.000000860 0.000005409 13 1 -0.000007679 0.000000866 0.000005439 14 6 0.000202632 0.000005729 -0.000249800 15 1 0.000022753 0.000000036 -0.000025202 16 1 0.000016957 0.000000394 -0.000021746 17 6 0.000206235 -0.000005431 -0.000253618 18 1 0.000017403 -0.000000382 -0.000022231 19 1 0.000023138 0.000000005 -0.000025555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646547 RMS 0.000152942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008873217 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 11.96841 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.074527 0.003304 0.806408 2 8 0 -3.156049 -0.003245 -0.092207 3 8 0 -1.848181 -0.006484 2.192787 4 6 0 1.942194 -1.416370 -0.167423 5 6 0 0.895800 -0.743146 -0.956192 6 6 0 0.896665 0.744925 -0.955773 7 6 0 1.943502 1.416483 -0.166174 8 6 0 2.868675 0.728474 0.529743 9 6 0 2.868048 -0.729837 0.529044 10 1 0 1.930415 -2.506498 -0.177882 11 1 0 1.932706 2.506623 -0.175627 12 1 0 3.641647 1.227705 1.112508 13 1 0 3.640644 -1.230302 1.111248 14 6 0 -0.009387 -1.468961 -1.633813 15 1 0 -0.798533 -1.039126 -2.235048 16 1 0 -0.018347 -2.548913 -1.643762 17 6 0 -0.007345 1.472166 -1.633443 18 1 0 -0.015037 2.552120 -1.642813 19 1 0 -0.796631 1.043530 -2.235336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406144 0.000000 3 O 1.404768 2.632817 0.000000 4 C 4.370111 5.290998 4.682446 0.000000 5 C 3.533666 4.208492 4.241246 1.473203 0.000000 6 C 3.533167 4.210700 4.244080 2.527019 1.488071 7 C 4.368930 5.294007 4.686831 2.832853 2.527014 8 C 5.003765 6.100782 5.055156 2.438188 2.875049 9 C 5.004346 6.099478 5.053127 1.346700 2.468981 10 H 4.827784 5.669721 5.113504 1.090242 2.187603 11 H 4.825860 5.674665 5.120566 3.923013 3.499351 12 H 5.853845 7.012506 5.729610 3.393743 3.962758 13 H 5.854732 7.010635 5.726661 2.134093 3.470705 14 C 3.519524 3.798204 4.490308 2.441666 1.343630 15 H 3.459086 3.350030 4.666243 3.453834 2.143324 16 H 4.092069 4.328155 4.952912 2.702952 2.137571 17 C 3.519044 3.803496 4.496122 3.780682 2.486352 18 H 4.091045 4.335923 4.961723 4.664380 3.487097 19 H 3.459378 3.354935 4.670819 4.222385 2.773580 6 7 8 9 10 6 C 0.000000 7 C 1.473202 0.000000 8 C 2.468979 1.346701 0.000000 9 C 2.875058 2.438197 1.458311 0.000000 10 H 3.499358 3.923020 3.441818 2.129654 0.000000 11 H 2.187599 1.090235 2.129648 3.441816 5.013123 12 H 3.470705 2.134095 1.089189 2.184229 4.305542 13 H 3.962766 3.393754 2.184235 1.089188 2.493073 14 C 2.486354 3.780677 4.218167 3.674764 2.638002 15 H 2.773639 4.222440 4.921066 4.602139 3.719176 16 H 3.487111 4.664384 4.878553 4.044923 2.438909 17 C 1.343633 2.441676 3.674771 4.218181 4.658685 18 H 2.137563 2.702963 4.044933 4.878564 5.614305 19 H 2.143291 3.453817 4.602108 4.921027 4.926723 11 12 13 14 15 11 H 0.000000 12 H 2.493071 0.000000 13 H 4.305543 2.458007 0.000000 14 C 4.658680 5.305123 4.573296 0.000000 15 H 4.926785 6.004985 5.562421 1.081200 0.000000 16 H 5.614309 5.937627 4.766238 1.080035 1.799379 17 C 2.638015 4.573308 5.305137 2.941127 2.700832 18 H 2.438936 4.766257 5.937639 4.021094 3.723124 19 H 3.719183 5.562400 6.004943 2.700776 2.082656 16 17 18 19 16 H 0.000000 17 C 4.021107 0.000000 18 H 5.101033 1.080022 0.000000 19 H 3.723081 1.081193 1.799393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4490192 0.5814786 0.5592384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7988186369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 0.000056 0.000000 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) = -0.129396860229E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.18D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=6.17D-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 16 -0.000357504 0.000024135 0.000618113 2 8 0.000058485 -0.000011056 0.000073627 3 8 -0.000543856 -0.000014484 0.000319041 4 6 0.000065914 0.000005820 -0.000070258 5 6 0.000130151 -0.000003573 -0.000161221 6 6 0.000131018 0.000004307 -0.000162803 7 6 0.000066920 -0.000005630 -0.000071286 8 6 -0.000005065 0.000003673 0.000009452 9 6 -0.000005314 -0.000003511 0.000009854 10 1 0.000005703 0.000000612 -0.000006503 11 1 0.000005846 -0.000000602 -0.000006631 12 1 -0.000007114 -0.000000825 0.000004747 13 1 -0.000007130 0.000000833 0.000004779 14 6 0.000191147 0.000005443 -0.000234095 15 1 0.000021492 0.000000005 -0.000023547 16 1 0.000015974 0.000000373 -0.000020352 17 6 0.000194983 -0.000005188 -0.000238133 18 1 0.000016448 -0.000000366 -0.000020865 19 1 0.000021903 0.000000033 -0.000023919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618113 RMS 0.000145871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009563073 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.21268 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.079809 0.003702 0.815641 2 8 0 -3.154862 -0.003606 -0.090733 3 8 0 -1.864713 -0.006962 2.203860 4 6 0 1.944808 -1.416355 -0.170378 5 6 0 0.901134 -0.743124 -0.962744 6 6 0 0.902049 0.744920 -0.962384 7 6 0 1.946158 1.416478 -0.169175 8 6 0 2.868708 0.728475 0.530226 9 6 0 2.868066 -0.729835 0.529542 10 1 0 1.933209 -2.506482 -0.181084 11 1 0 1.935569 2.506616 -0.178900 12 1 0 3.639592 1.227698 1.115747 13 1 0 3.638573 -1.230296 1.114499 14 6 0 -0.001736 -1.468896 -1.643470 15 1 0 -0.789103 -1.038873 -2.246896 16 1 0 -0.010684 -2.548831 -1.653616 17 6 0 0.000458 1.472124 -1.643286 18 1 0 -0.007146 2.552059 -1.652943 19 1 0 -0.787024 1.043300 -2.247400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406167 0.000000 3 O 1.404824 2.632423 0.000000 4 C 4.380222 5.292338 4.704875 0.000000 5 C 3.550553 4.214072 4.268399 1.473208 0.000000 6 C 3.549966 4.216467 4.271464 2.527001 1.488044 7 C 4.378837 5.295584 4.709588 2.832834 2.526996 8 C 5.009449 6.099585 5.074170 2.438182 2.875049 9 C 5.010130 6.098182 5.071991 1.346701 2.468991 10 H 4.837230 5.671069 5.134176 1.090241 2.187602 11 H 4.834972 5.676396 5.141767 3.922991 3.499325 12 H 5.856601 7.009730 5.745063 3.393733 3.962753 13 H 5.857642 7.007719 5.741900 2.134096 3.470713 14 C 3.540362 3.807923 4.517730 2.441680 1.343618 15 H 3.483105 3.364169 4.693720 3.453794 2.143225 16 H 4.110224 4.336662 4.977815 2.703044 2.137591 17 C 3.539788 3.813693 4.524058 3.780644 2.486298 18 H 4.109010 4.345117 4.987392 4.664380 3.487059 19 H 3.483429 3.369553 4.698743 4.222183 2.773360 6 7 8 9 10 6 C 0.000000 7 C 1.473207 0.000000 8 C 2.468989 1.346702 0.000000 9 C 2.875060 2.438192 1.458310 0.000000 10 H 3.499333 3.922999 3.441811 2.129653 0.000000 11 H 2.187598 1.090232 2.129646 3.441810 5.013099 12 H 3.470713 2.134099 1.089183 2.184221 4.305532 13 H 3.962763 3.393744 2.184228 1.089182 2.493081 14 C 2.486300 3.780639 4.218157 3.674774 2.638024 15 H 2.773424 4.222242 4.920925 4.602064 3.719198 16 H 3.487073 4.664384 4.878607 4.045013 2.439029 17 C 1.343621 2.441690 3.674782 4.218172 4.658633 18 H 2.137582 2.703056 4.045024 4.878618 5.614284 19 H 2.143189 3.453776 4.602031 4.920883 4.926487 11 12 13 14 15 11 H 0.000000 12 H 2.493078 0.000000 13 H 4.305533 2.457994 0.000000 14 C 4.658628 5.305108 4.573312 0.000000 15 H 4.926554 6.004835 5.562368 1.081198 0.000000 16 H 5.614288 5.937681 4.766348 1.080020 1.799414 17 C 2.638039 4.573325 5.305123 2.941021 2.700529 18 H 2.439059 4.766369 5.937694 4.020971 3.722772 19 H 3.719206 5.562345 6.004790 2.700470 2.082174 16 17 18 19 16 H 0.000000 17 C 4.020984 0.000000 18 H 5.100892 1.080005 0.000000 19 H 3.722726 1.081190 1.799429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4423047 0.5795331 0.5564340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5411422738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 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) = -0.130022960202E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.18D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.27D-09 Max=5.58D-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 16 -0.000340666 0.000025518 0.000589681 2 8 0.000065195 -0.000011617 0.000068501 3 8 -0.000524559 -0.000015294 0.000297656 4 6 0.000063121 0.000005576 -0.000067272 5 6 0.000122923 -0.000003409 -0.000151465 6 6 0.000123839 0.000004167 -0.000153158 7 6 0.000064193 -0.000005389 -0.000068377 8 6 -0.000003185 0.000003535 0.000006152 9 6 -0.000003445 -0.000003353 0.000006593 10 1 0.000005451 0.000000586 -0.000006208 11 1 0.000005603 -0.000000578 -0.000006346 12 1 -0.000006553 -0.000000787 0.000004105 13 1 -0.000006570 0.000000798 0.000004141 14 6 0.000179611 0.000005143 -0.000218514 15 1 0.000020213 -0.000000022 -0.000021909 16 1 0.000014988 0.000000352 -0.000018973 17 6 0.000183696 -0.000004933 -0.000222788 18 1 0.000015493 -0.000000350 -0.000019516 19 1 0.000020653 0.000000058 -0.000022303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589681 RMS 0.000138829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010364850 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.45696 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.085083 0.004146 0.824900 2 8 0 -3.153431 -0.004007 -0.089399 3 8 0 -1.881505 -0.007496 2.214904 4 6 0 1.947447 -1.416340 -0.173360 5 6 0 0.906439 -0.743101 -0.969227 6 6 0 0.907410 0.744915 -0.968933 7 6 0 1.948845 1.416474 -0.172208 8 6 0 2.868818 0.728477 0.530586 9 6 0 2.868160 -0.729832 0.529918 10 1 0 1.936024 -2.506464 -0.184306 11 1 0 1.938461 2.506609 -0.182203 12 1 0 3.637656 1.227691 1.118788 13 1 0 3.636621 -1.230290 1.117554 14 6 0 0.005830 -1.468833 -1.652963 15 1 0 -0.779792 -1.038629 -2.258528 16 1 0 -0.003114 -2.548752 -1.663286 17 6 0 0.008196 1.472084 -1.652987 18 1 0 0.000680 2.552002 -1.662922 19 1 0 -0.777513 1.043078 -2.259274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406192 0.000000 3 O 1.404881 2.632037 0.000000 4 C 4.390399 5.293458 4.727528 0.000000 5 C 3.567418 4.219349 4.295629 1.473212 0.000000 6 C 3.566734 4.221954 4.298952 2.526983 1.488017 7 C 4.388790 5.296966 4.732608 2.832815 2.526978 8 C 5.015219 6.098230 5.093540 2.438176 2.875050 9 C 5.016011 6.096716 5.091195 1.346702 2.469000 10 H 4.846748 5.672200 5.155053 1.090239 2.187600 11 H 4.844119 5.677955 5.163234 3.922970 3.499299 12 H 5.859452 7.006830 5.760928 3.393722 3.962748 13 H 5.860664 7.004664 5.757527 2.134099 3.470720 14 C 3.561094 3.817248 4.545100 2.441692 1.343607 15 H 3.506948 3.377828 4.721079 3.453756 2.143131 16 H 4.128311 4.344807 5.002668 2.703133 2.137611 17 C 3.560419 3.823551 4.552000 3.780607 2.486245 18 H 4.126891 4.354030 5.013101 4.664379 3.487021 19 H 3.507313 3.383746 4.726602 4.221988 2.773148 6 7 8 9 10 6 C 0.000000 7 C 1.473211 0.000000 8 C 2.468998 1.346704 0.000000 9 C 2.875062 2.438187 1.458309 0.000000 10 H 3.499308 3.922978 3.441805 2.129652 0.000000 11 H 2.187596 1.090230 2.129645 3.441803 5.013074 12 H 3.470720 2.134102 1.089178 2.184213 4.305522 13 H 3.962759 3.393735 2.184221 1.089176 2.493088 14 C 2.486247 3.780601 4.218147 3.674783 2.638045 15 H 2.773217 4.222052 4.920790 4.601994 3.719220 16 H 3.487037 4.664384 4.878658 4.045100 2.439145 17 C 1.343610 2.441704 3.674793 4.218164 4.658583 18 H 2.137601 2.703146 4.045113 4.878670 5.614262 19 H 2.143092 3.453736 4.601958 4.920745 4.926259 11 12 13 14 15 11 H 0.000000 12 H 2.493085 0.000000 13 H 4.305523 2.457982 0.000000 14 C 4.658577 5.305093 4.573326 0.000000 15 H 4.926331 6.004691 5.562317 1.081197 0.000000 16 H 5.614267 5.937733 4.766454 1.080005 1.799448 17 C 2.638062 4.573341 5.305110 2.940918 2.700238 18 H 2.439177 4.766477 5.937747 4.020850 3.722433 19 H 3.719228 5.562293 6.004643 2.700173 2.081708 16 17 18 19 16 H 0.000000 17 C 4.020865 0.000000 18 H 5.100755 1.079989 0.000000 19 H 3.722383 1.081188 1.799464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357921 0.5775676 0.5536484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2865567880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000375 0.000001 -0.000471 Rot= 1.000000 0.000001 0.000053 0.000000 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) = -0.130616446600E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.17D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.12D-09 Max=5.56D-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 16 -0.000324095 0.000026961 0.000561327 2 8 0.000071876 -0.000012198 0.000063630 3 8 -0.000505092 -0.000016154 0.000276165 4 6 0.000060331 0.000005318 -0.000064274 5 6 0.000115698 -0.000003234 -0.000141760 6 6 0.000116664 0.000004016 -0.000143573 7 6 0.000061476 -0.000005131 -0.000065462 8 6 -0.000001248 0.000003386 0.000002973 9 6 -0.000001524 -0.000003183 0.000003459 10 1 0.000005199 0.000000559 -0.000005912 11 1 0.000005362 -0.000000551 -0.000006061 12 1 -0.000005980 -0.000000746 0.000003487 13 1 -0.000005998 0.000000760 0.000003528 14 6 0.000168056 0.000004832 -0.000203096 15 1 0.000018920 -0.000000046 -0.000020296 16 1 0.000014005 0.000000331 -0.000017612 17 6 0.000172418 -0.000004665 -0.000207626 18 1 0.000014544 -0.000000333 -0.000018190 19 1 0.000019389 0.000000078 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561327 RMS 0.000131839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011303214 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.70123 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.090349 0.004644 0.834182 2 8 0 -3.151735 -0.004453 -0.088219 3 8 0 -1.898572 -0.008093 2.225912 4 6 0 1.950114 -1.416325 -0.176369 5 6 0 0.911709 -0.743078 -0.975631 6 6 0 0.912743 0.744911 -0.975413 7 6 0 1.951565 1.416471 -0.175277 8 6 0 2.869017 0.728479 0.530814 9 6 0 2.868340 -0.729829 0.530166 10 1 0 1.938862 -2.506447 -0.187547 11 1 0 1.941387 2.506603 -0.185538 12 1 0 3.635856 1.227684 1.121616 13 1 0 3.634802 -1.230284 1.120398 14 6 0 0.013299 -1.468771 -1.662276 15 1 0 -0.770620 -1.038393 -2.269919 16 1 0 0.004350 -2.548675 -1.672758 17 6 0 0.015859 1.472046 -1.662534 18 1 0 0.008433 2.551947 -1.672741 19 1 0 -0.768115 1.042865 -2.270937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406216 0.000000 3 O 1.404938 2.631659 0.000000 4 C 4.400649 5.294337 4.750416 0.000000 5 C 3.584253 4.224292 4.322935 1.473216 0.000000 6 C 3.583462 4.227132 4.326546 2.526965 1.487990 7 C 4.398788 5.298139 4.755907 2.832796 2.526959 8 C 5.021084 6.096707 5.113297 2.438170 2.875050 9 C 5.022000 6.095070 5.110764 1.346703 2.469010 10 H 4.856342 5.673096 5.176143 1.090237 2.187599 11 H 4.853300 5.679327 5.184985 3.922948 3.499273 12 H 5.862413 7.003803 5.777241 3.393711 3.962743 13 H 5.863815 7.001464 5.773573 2.134102 3.470727 14 C 3.581703 3.826137 4.572399 2.441705 1.343597 15 H 3.530589 3.390952 4.748293 3.453720 2.143041 16 H 4.146317 4.352550 5.027453 2.703219 2.137631 17 C 3.580918 3.833036 4.579942 3.780571 2.486194 18 H 4.144672 4.362631 5.038846 4.664379 3.486984 19 H 3.531001 3.397466 4.754376 4.221800 2.772944 6 7 8 9 10 6 C 0.000000 7 C 1.473215 0.000000 8 C 2.469007 1.346705 0.000000 9 C 2.875063 2.438182 1.458308 0.000000 10 H 3.499283 3.922957 3.441798 2.129651 0.000000 11 H 2.187594 1.090227 2.129643 3.441797 5.013050 12 H 3.470727 2.134106 1.089172 2.184205 4.305512 13 H 3.962755 3.393725 2.184214 1.089171 2.493095 14 C 2.486196 3.780564 4.218136 3.674792 2.638065 15 H 2.773019 4.221869 4.920661 4.601926 3.719240 16 H 3.487001 4.664384 4.878707 4.045184 2.439256 17 C 1.343600 2.441717 3.674803 4.218156 4.658533 18 H 2.137620 2.703233 4.045198 4.878721 5.614241 19 H 2.142998 3.453699 4.601888 4.920613 4.926038 11 12 13 14 15 11 H 0.000000 12 H 2.493092 0.000000 13 H 4.305513 2.457969 0.000000 14 C 4.658527 5.305077 4.573340 0.000000 15 H 4.926116 6.004553 5.562268 1.081196 0.000000 16 H 5.614247 5.937782 4.766556 1.079991 1.799481 17 C 2.638083 4.573356 5.305097 2.940819 2.699958 18 H 2.439291 4.766581 5.937798 4.020734 3.722107 19 H 3.719250 5.562242 6.004502 2.699888 2.081260 16 17 18 19 16 H 0.000000 17 C 4.020750 0.000000 18 H 5.100623 1.079974 0.000000 19 H 3.722053 1.081187 1.799498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294873 0.5755820 0.5508823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0352083574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000002 0.000051 0.000001 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) = -0.131177611227E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.94D-09 Max=6.15D-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 16 -0.000307879 0.000028469 0.000533132 2 8 0.000078501 -0.000012802 0.000059089 3 8 -0.000485521 -0.000017066 0.000254585 4 6 0.000057555 0.000005038 -0.000061266 5 6 0.000108508 -0.000003038 -0.000132141 6 6 0.000109534 0.000003854 -0.000134085 7 6 0.000058783 -0.000004852 -0.000062550 8 6 0.000000737 0.000003216 -0.000000073 9 6 0.000000446 -0.000002990 0.000000457 10 1 0.000004950 0.000000531 -0.000005617 11 1 0.000005124 -0.000000525 -0.000005777 12 1 -0.000005395 -0.000000702 0.000002896 13 1 -0.000005414 0.000000719 0.000002938 14 6 0.000156526 0.000004502 -0.000187881 15 1 0.000017617 -0.000000063 -0.000018714 16 1 0.000013022 0.000000308 -0.000016268 17 6 0.000161187 -0.000004378 -0.000192691 18 1 0.000013599 -0.000000315 -0.000016882 19 1 0.000018120 0.000000093 -0.000019152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533132 RMS 0.000124930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012407449 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 12.94550 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.095607 0.005202 0.843489 2 8 0 -3.149750 -0.004950 -0.087207 3 8 0 -1.915933 -0.008764 2.236878 4 6 0 1.952810 -1.416309 -0.179406 5 6 0 0.916938 -0.743054 -0.981949 6 6 0 0.918045 0.744908 -0.981817 7 6 0 1.954323 1.416468 -0.178382 8 6 0 2.869316 0.728482 0.530900 9 6 0 2.868618 -0.729825 0.530275 10 1 0 1.941726 -2.506428 -0.190809 11 1 0 1.944350 2.506597 -0.188905 12 1 0 3.634212 1.227679 1.124212 13 1 0 3.633136 -1.230277 1.123015 14 6 0 0.020657 -1.468711 -1.671390 15 1 0 -0.761609 -1.038165 -2.281044 16 1 0 0.011693 -2.548599 -1.682011 17 6 0 0.023435 1.472011 -1.671912 18 1 0 0.016103 2.551894 -1.682387 19 1 0 -0.758848 1.042661 -2.282367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406242 0.000000 3 O 1.404995 2.631291 0.000000 4 C 4.410974 5.294956 4.773551 0.000000 5 C 3.601047 4.228867 4.350310 1.473220 0.000000 6 C 3.600139 4.231970 4.354245 2.526947 1.487963 7 C 4.408835 5.299085 4.779503 2.832778 2.526940 8 C 5.027057 6.095009 5.133468 2.438164 2.875049 9 C 5.028111 6.093233 5.130726 1.346704 2.469019 10 H 4.866016 5.673733 5.197453 1.090236 2.187597 11 H 4.862516 5.680498 5.207038 3.922926 3.499246 12 H 5.865499 7.000646 5.794042 3.393700 3.962736 13 H 5.867115 6.998114 5.790073 2.134105 3.470733 14 C 3.602167 3.834542 4.599607 2.441716 1.343587 15 H 3.553994 3.403479 4.775327 3.453685 2.142955 16 H 4.164224 4.359847 5.052147 2.703301 2.137650 17 C 3.601265 3.842110 4.607872 3.780536 2.486144 18 H 4.162332 4.370890 5.064620 4.664377 3.486948 19 H 3.554465 3.410664 4.782041 4.221619 2.772747 6 7 8 9 10 6 C 0.000000 7 C 1.473219 0.000000 8 C 2.469016 1.346706 0.000000 9 C 2.875065 2.438176 1.458307 0.000000 10 H 3.499258 3.922937 3.441791 2.129651 0.000000 11 H 2.187592 1.090225 2.129642 3.441790 5.013026 12 H 3.470733 2.134108 1.089166 2.184196 4.305501 13 H 3.962750 3.393715 2.184206 1.089165 2.493103 14 C 2.486146 3.780528 4.218126 3.674801 2.638083 15 H 2.772828 4.221694 4.920536 4.601862 3.719260 16 H 3.486966 4.664383 4.878754 4.045265 2.439362 17 C 1.343591 2.441730 3.674813 4.218148 4.658485 18 H 2.137638 2.703316 4.045280 4.878770 5.614219 19 H 2.142909 3.453663 4.601821 4.920485 4.925825 11 12 13 14 15 11 H 0.000000 12 H 2.493099 0.000000 13 H 4.305503 2.457956 0.000000 14 C 4.658478 5.305062 4.573352 0.000000 15 H 4.925910 6.004419 5.562221 1.081197 0.000000 16 H 5.614226 5.937828 4.766654 1.079978 1.799513 17 C 2.638103 4.573370 5.305084 2.940723 2.699689 18 H 2.439400 4.766682 5.937846 4.020622 3.721794 19 H 3.719270 5.562193 6.004365 2.699613 2.080828 16 17 18 19 16 H 0.000000 17 C 4.020640 0.000000 18 H 5.100495 1.079959 0.000000 19 H 3.721735 1.081187 1.799531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233973 0.5735763 0.5481370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7872652244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000373 0.000001 -0.000463 Rot= 1.000000 0.000002 0.000049 0.000001 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) = -0.131706866090E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.17D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.51D-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 16 -0.000292106 0.000030053 0.000505145 2 8 0.000085028 -0.000013433 0.000054936 3 8 -0.000465899 -0.000018038 0.000232988 4 6 0.000054825 0.000004741 -0.000058255 5 6 0.000101367 -0.000002822 -0.000122643 6 6 0.000102452 0.000003678 -0.000124731 7 6 0.000056143 -0.000004554 -0.000059638 8 6 0.000002762 0.000003051 -0.000002986 9 6 0.000002453 -0.000002801 -0.000002405 10 1 0.000004703 0.000000499 -0.000005321 11 1 0.000004890 -0.000000493 -0.000005493 12 1 -0.000004799 -0.000000656 0.000002328 13 1 -0.000004820 0.000000677 0.000002377 14 6 0.000145067 0.000004171 -0.000172923 15 1 0.000016310 -0.000000081 -0.000017159 16 1 0.000012052 0.000000284 -0.000014953 17 6 0.000150055 -0.000004090 -0.000178034 18 1 0.000012669 -0.000000296 -0.000015607 19 1 0.000016849 0.000000110 -0.000017624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505145 RMS 0.000118127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013703874 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.18976 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.100855 0.005829 0.852817 2 8 0 -3.147454 -0.005506 -0.086379 3 8 0 -1.933604 -0.009519 2.247795 4 6 0 1.955540 -1.416292 -0.182472 5 6 0 0.922120 -0.743030 -0.988170 6 6 0 0.923307 0.744905 -0.988134 7 6 0 1.957122 1.416466 -0.181525 8 6 0 2.869728 0.728485 0.530832 9 6 0 2.869007 -0.729820 0.530234 10 1 0 1.944617 -2.506409 -0.194089 11 1 0 1.947354 2.506591 -0.192308 12 1 0 3.632744 1.227673 1.126557 13 1 0 3.631643 -1.230269 1.125384 14 6 0 0.027887 -1.468652 -1.680284 15 1 0 -0.752782 -1.037945 -2.291870 16 1 0 0.018898 -2.548526 -1.691024 17 6 0 0.030913 1.471978 -1.681106 18 1 0 0.023680 2.551845 -1.691847 19 1 0 -0.749732 1.042465 -2.293540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406267 0.000000 3 O 1.405052 2.630934 0.000000 4 C 4.421380 5.295290 4.796942 0.000000 5 C 3.617790 4.233037 4.377747 1.473224 0.000000 6 C 3.616752 4.236435 4.382047 2.526929 1.487936 7 C 4.418930 5.299789 4.803414 2.832759 2.526921 8 C 5.033151 6.093125 5.154087 2.438157 2.875049 9 C 5.034359 6.091194 5.151109 1.346705 2.469027 10 H 4.875777 5.674091 5.218990 1.090234 2.187595 11 H 4.871765 5.681454 5.229412 3.922904 3.499220 12 H 5.868731 6.997359 5.811373 3.393689 3.962730 13 H 5.870585 6.994610 5.807066 2.134107 3.470739 14 C 3.622463 3.842411 4.626696 2.441726 1.343577 15 H 3.577126 3.415344 4.802141 3.453653 2.142873 16 H 4.182011 4.366649 5.076723 2.703380 2.137669 17 C 3.621436 3.850732 4.635777 3.780502 2.486096 18 H 4.179852 4.378774 5.090415 4.664376 3.486912 19 H 3.577669 3.423284 4.809568 4.221445 2.772558 6 7 8 9 10 6 C 0.000000 7 C 1.473223 0.000000 8 C 2.469025 1.346708 0.000000 9 C 2.875066 2.438171 1.458305 0.000000 10 H 3.499232 3.922916 3.441785 2.129650 0.000000 11 H 2.187589 1.090222 2.129641 3.441783 5.013002 12 H 3.470739 2.134111 1.089160 2.184188 4.305491 13 H 3.962746 3.393706 2.184198 1.089158 2.493110 14 C 2.486098 3.780494 4.218116 3.674809 2.638100 15 H 2.772645 4.221525 4.920418 4.601801 3.719279 16 H 3.486933 4.664383 4.878799 4.045343 2.439463 17 C 1.343582 2.441742 3.674823 4.218141 4.658438 18 H 2.137656 2.703397 4.045360 4.878817 5.614197 19 H 2.142823 3.453628 4.601756 4.920363 4.925619 11 12 13 14 15 11 H 0.000000 12 H 2.493106 0.000000 13 H 4.305493 2.457943 0.000000 14 C 4.658431 5.305047 4.573363 0.000000 15 H 4.925712 6.004291 5.562176 1.081198 0.000000 16 H 5.614205 5.937873 4.766747 1.079965 1.799544 17 C 2.638122 4.573384 5.305071 2.940632 2.699431 18 H 2.439505 4.766778 5.937893 4.020515 3.721494 19 H 3.719289 5.562146 6.004233 2.699349 2.080414 16 17 18 19 16 H 0.000000 17 C 4.020535 0.000000 18 H 5.100373 1.079944 0.000000 19 H 3.721430 1.081187 1.799563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4175307 0.5715504 0.5454136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5429164638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000371 0.000001 -0.000458 Rot= 1.000000 0.000002 0.000047 0.000001 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) = -0.132204747408E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.57D-09 Max=5.71D-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 16 -0.000276873 0.000031725 0.000477464 2 8 0.000091436 -0.000014095 0.000051248 3 8 -0.000446298 -0.000019078 0.000211381 4 6 0.000052129 0.000004425 -0.000055266 5 6 0.000094328 -0.000002593 -0.000113295 6 6 0.000095477 0.000003484 -0.000115534 7 6 0.000053548 -0.000004232 -0.000056754 8 6 0.000004836 0.000002866 -0.000005753 9 6 0.000004502 -0.000002586 -0.000005115 10 1 0.000004461 0.000000467 -0.000005027 11 1 0.000004663 -0.000000459 -0.000005214 12 1 -0.000004194 -0.000000606 0.000001791 13 1 -0.000004217 0.000000630 0.000001847 14 6 0.000133713 0.000003826 -0.000158260 15 1 0.000015004 -0.000000094 -0.000015645 16 1 0.000011091 0.000000262 -0.000013664 17 6 0.000139062 -0.000003783 -0.000163703 18 1 0.000011752 -0.000000274 -0.000014360 19 1 0.000015580 0.000000117 -0.000016142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477464 RMS 0.000111461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015235395 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.43403 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.106095 0.006537 0.862165 2 8 0 -3.144822 -0.006130 -0.085750 3 8 0 -1.951606 -0.010373 2.258651 4 6 0 1.958307 -1.416274 -0.185567 5 6 0 0.927245 -0.743005 -0.994281 6 6 0 0.928526 0.744904 -0.994356 7 6 0 1.959969 1.416465 -0.184709 8 6 0 2.870271 0.728488 0.530598 9 6 0 2.869522 -0.729815 0.530031 10 1 0 1.947538 -2.506390 -0.197388 11 1 0 1.950405 2.506586 -0.195748 12 1 0 3.631478 1.227668 1.128629 13 1 0 3.630347 -1.230261 1.127483 14 6 0 0.034970 -1.468594 -1.688934 15 1 0 -0.744170 -1.037734 -2.302364 16 1 0 0.025945 -2.548455 -1.699773 17 6 0 0.038280 1.471949 -1.690097 18 1 0 0.031151 2.551799 -1.701103 19 1 0 -0.740790 1.042279 -2.304428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406292 0.000000 3 O 1.405108 2.630589 0.000000 4 C 4.431873 5.295318 4.820600 0.000000 5 C 3.634467 4.236761 4.405235 1.473227 0.000000 6 C 3.633287 4.240493 4.409950 2.526911 1.487909 7 C 4.429076 5.300232 4.827659 2.832740 2.526903 8 C 5.039381 6.091050 5.175188 2.438150 2.875048 9 C 5.040762 6.088943 5.171943 1.346707 2.469036 10 H 4.885631 5.674143 5.240759 1.090233 2.187593 11 H 4.881046 5.682180 5.252128 3.922882 3.499194 12 H 5.872129 6.993941 5.829281 3.393677 3.962723 13 H 5.874251 6.990948 5.824592 2.134109 3.470744 14 C 3.642564 3.849685 4.653635 2.441736 1.343568 15 H 3.599942 3.426473 4.828688 3.453621 2.142795 16 H 4.199655 4.372899 5.101146 2.703456 2.137688 17 C 3.641403 3.858858 4.663640 3.780469 2.486049 18 H 4.197204 4.386247 5.116220 4.664374 3.486878 19 H 3.600573 3.435267 4.836925 4.221277 2.772375 6 7 8 9 10 6 C 0.000000 7 C 1.473226 0.000000 8 C 2.469033 1.346709 0.000000 9 C 2.875067 2.438166 1.458303 0.000000 10 H 3.499207 3.922895 3.441778 2.129650 0.000000 11 H 2.187587 1.090219 2.129640 3.441776 5.012977 12 H 3.470745 2.134114 1.089154 2.184179 4.305480 13 H 3.962741 3.393696 2.184190 1.089152 2.493118 14 C 2.486052 3.780460 4.218106 3.674817 2.638114 15 H 2.772470 4.221364 4.920304 4.601743 3.719296 16 H 3.486901 4.664382 4.878842 4.045418 2.439560 17 C 1.343573 2.441753 3.674832 4.218134 4.658393 18 H 2.137673 2.703474 4.045436 4.878862 5.614176 19 H 2.142740 3.453595 4.601694 4.920245 4.925421 11 12 13 14 15 11 H 0.000000 12 H 2.493113 0.000000 13 H 4.305482 2.457930 0.000000 14 C 4.658385 5.305031 4.573374 0.000000 15 H 4.925522 6.004169 5.562132 1.081201 0.000000 16 H 5.614185 5.937914 4.766837 1.079953 1.799575 17 C 2.638138 4.573396 5.305058 2.940545 2.699186 18 H 2.439605 4.766871 5.937937 4.020413 3.721207 19 H 3.719308 5.562101 6.004106 2.699096 2.080016 16 17 18 19 16 H 0.000000 17 C 4.020434 0.000000 18 H 5.100257 1.079930 0.000000 19 H 3.721137 1.081188 1.799595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118973 0.5695041 0.5427133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3023815537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 0.000044 0.000001 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) = -0.132671917013E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.72D-09 Max=5.77D-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 16 -0.000262275 0.000033499 0.000450173 2 8 0.000097697 -0.000014793 0.000048095 3 8 -0.000426773 -0.000020197 0.000189793 4 6 0.000049493 0.000004084 -0.000052306 5 6 0.000087412 -0.000002333 -0.000104123 6 6 0.000088639 0.000003289 -0.000106536 7 6 0.000051023 -0.000003890 -0.000053920 8 6 0.000006940 0.000002665 -0.000008363 9 6 0.000006588 -0.000002356 -0.000007665 10 1 0.000004223 0.000000430 -0.000004735 11 1 0.000004440 -0.000000427 -0.000004936 12 1 -0.000003581 -0.000000553 0.000001290 13 1 -0.000003608 0.000000580 0.000001348 14 6 0.000122514 0.000003467 -0.000143936 15 1 0.000013700 -0.000000098 -0.000014177 16 1 0.000010143 0.000000234 -0.000012404 17 6 0.000128251 -0.000003470 -0.000149748 18 1 0.000010853 -0.000000257 -0.000013149 19 1 0.000014323 0.000000124 -0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450173 RMS 0.000104962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017050832 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67830 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.111324 0.007339 0.871527 2 8 0 -3.141828 -0.006831 -0.085338 3 8 0 -1.969956 -0.011342 2.269435 4 6 0 1.961116 -1.416256 -0.188691 5 6 0 0.932306 -0.742979 -1.000268 6 6 0 0.933694 0.744903 -1.000469 7 6 0 1.962869 1.416464 -0.187936 8 6 0 2.870960 0.728493 0.530183 9 6 0 2.870179 -0.729808 0.529651 10 1 0 1.950493 -2.506369 -0.200704 11 1 0 1.953509 2.506582 -0.199229 12 1 0 3.630440 1.227664 1.130401 13 1 0 3.629276 -1.230251 1.129290 14 6 0 0.041885 -1.468538 -1.697311 15 1 0 -0.735803 -1.037530 -2.312483 16 1 0 0.032810 -2.548386 -1.708226 17 6 0 0.045520 1.471923 -1.698865 18 1 0 0.038502 2.551757 -1.710138 19 1 0 -0.732045 1.042101 -2.314997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406317 0.000000 3 O 1.405162 2.630258 0.000000 4 C 4.442460 5.295016 4.844532 0.000000 5 C 3.651065 4.239997 4.432761 1.473231 0.000000 6 C 3.649727 4.244107 4.437945 2.526893 1.487883 7 C 4.439274 5.300399 4.852259 2.832721 2.526884 8 C 5.045764 6.088775 5.196809 2.438143 2.875046 9 C 5.047340 6.086472 5.193260 1.346708 2.469044 10 H 4.895587 5.673864 5.262762 1.090231 2.187590 11 H 4.890358 5.682664 5.275208 3.922860 3.499167 12 H 5.875718 6.990394 5.847817 3.393665 3.962716 13 H 5.878143 6.987126 5.842694 2.134111 3.470749 14 C 3.662438 3.856303 4.680384 2.441744 1.343560 15 H 3.622392 3.436782 4.854912 3.453592 2.142721 16 H 4.217128 4.378538 5.125373 2.703529 2.137706 17 C 3.661133 3.866441 4.691441 3.780438 2.486005 18 H 4.214358 4.393273 5.142021 4.664372 3.486845 19 H 3.623131 3.446548 4.864071 4.221115 2.772199 6 7 8 9 10 6 C 0.000000 7 C 1.473230 0.000000 8 C 2.469042 1.346711 0.000000 9 C 2.875068 2.438161 1.458301 0.000000 10 H 3.499182 3.922874 3.441771 2.129651 0.000000 11 H 2.187584 1.090217 2.129639 3.441769 5.012953 12 H 3.470750 2.134116 1.089148 2.184169 4.305470 13 H 3.962736 3.393686 2.184182 1.089145 2.493125 14 C 2.486007 3.780427 4.218097 3.674824 2.638126 15 H 2.772303 4.221210 4.920196 4.601687 3.719312 16 H 3.486870 4.664380 4.878883 4.045489 2.439651 17 C 1.343565 2.441764 3.674841 4.218128 4.658349 18 H 2.137690 2.703549 4.045510 4.878906 5.614155 19 H 2.142661 3.453563 4.601635 4.920133 4.925230 11 12 13 14 15 11 H 0.000000 12 H 2.493120 0.000000 13 H 4.305472 2.457916 0.000000 14 C 4.658340 5.305015 4.573382 0.000000 15 H 4.925339 6.004051 5.562091 1.081204 0.000000 16 H 5.614166 5.937954 4.766922 1.079941 1.799605 17 C 2.638153 4.573408 5.305046 2.940463 2.698952 18 H 2.439700 4.766959 5.937979 4.020316 3.720933 19 H 3.719325 5.562057 6.003984 2.698854 2.079636 16 17 18 19 16 H 0.000000 17 C 4.020340 0.000000 18 H 5.100146 1.079915 0.000000 19 H 3.720856 1.081190 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4065088 0.5674371 0.5400377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0659122757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000368 0.000001 -0.000446 Rot= 1.000000 0.000003 0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109160295E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.16D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000248399 0.000035390 0.000423354 2 8 0.000103788 -0.000015532 0.000045543 3 8 -0.000407391 -0.000021406 0.000168249 4 6 0.000046919 0.000003727 -0.000049385 5 6 0.000080652 -0.000002060 -0.000095159 6 6 0.000081962 0.000003069 -0.000097761 7 6 0.000048574 -0.000003524 -0.000051129 8 6 0.000009078 0.000002451 -0.000010816 9 6 0.000008699 -0.000002109 -0.000010053 10 1 0.000003994 0.000000392 -0.000004450 11 1 0.000004228 -0.000000389 -0.000004667 12 1 -0.000002962 -0.000000496 0.000000819 13 1 -0.000002992 0.000000527 0.000000884 14 6 0.000111507 0.000003104 -0.000129996 15 1 0.000012407 -0.000000099 -0.000012753 16 1 0.000009212 0.000000209 -0.000011177 17 6 0.000117673 -0.000003142 -0.000136211 18 1 0.000009977 -0.000000235 -0.000011976 19 1 0.000013076 0.000000123 -0.000013316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423354 RMS 0.000098662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019209296 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 13.92256 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.116545 0.008249 0.880897 2 8 0 -3.138445 -0.007623 -0.085160 3 8 0 -1.988673 -0.012446 2.280130 4 6 0 1.963971 -1.416236 -0.191843 5 6 0 0.937291 -0.742952 -1.006114 6 6 0 0.938803 0.744904 -1.006461 7 6 0 1.965831 1.416465 -0.191209 8 6 0 2.871818 0.728498 0.529571 9 6 0 2.871000 -0.729800 0.529081 10 1 0 1.953486 -2.506347 -0.204037 11 1 0 1.956673 2.506579 -0.202752 12 1 0 3.629662 1.227661 1.131847 13 1 0 3.628460 -1.230241 1.130775 14 6 0 0.048606 -1.468482 -1.705382 15 1 0 -0.727719 -1.037333 -2.322181 16 1 0 0.039467 -2.548318 -1.716350 17 6 0 0.052615 1.471901 -1.707384 18 1 0 0.045719 2.551718 -1.718930 19 1 0 -0.723526 1.041933 -2.325212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406342 0.000000 3 O 1.405216 2.629942 0.000000 4 C 4.453149 5.294357 4.868744 0.000000 5 C 3.667564 4.242698 4.460303 1.473234 0.000000 6 C 3.666051 4.247239 4.466025 2.526875 1.487857 7 C 4.449525 5.300274 4.877233 2.832702 2.526865 8 C 5.052321 6.086298 5.218987 2.438136 2.875045 9 C 5.054116 6.083769 5.215093 1.346709 2.469053 10 H 4.905652 5.673227 5.285002 1.090230 2.187588 11 H 4.899700 5.682893 5.298675 3.922837 3.499140 12 H 5.879527 6.986723 5.867036 3.393652 3.962708 13 H 5.882293 6.983143 5.861418 2.134112 3.470754 14 C 3.682045 3.862192 4.706894 2.441752 1.343552 15 H 3.644419 3.446181 4.880744 3.453564 2.142651 16 H 4.234396 4.383496 5.149354 2.703598 2.137725 17 C 3.680589 3.873430 4.719154 3.780408 2.485962 18 H 4.231280 4.399810 5.167802 4.664370 3.486813 19 H 3.645290 3.457055 4.890960 4.220960 2.772030 6 7 8 9 10 6 C 0.000000 7 C 1.473234 0.000000 8 C 2.469050 1.346712 0.000000 9 C 2.875070 2.438156 1.458299 0.000000 10 H 3.499157 3.922853 3.441764 2.129651 0.000000 11 H 2.187581 1.090214 2.129638 3.441762 5.012928 12 H 3.470755 2.134118 1.089141 2.184159 4.305459 13 H 3.962730 3.393675 2.184174 1.089139 2.493133 14 C 2.485964 3.780396 4.218087 3.674830 2.638136 15 H 2.772144 4.221063 4.920092 4.601635 3.719327 16 H 3.486840 4.664379 4.878923 4.045558 2.439737 17 C 1.343558 2.441773 3.674850 4.218123 4.658307 18 H 2.137707 2.703620 4.045581 4.878948 5.614134 19 H 2.142584 3.453532 4.601578 4.920025 4.925045 11 12 13 14 15 11 H 0.000000 12 H 2.493126 0.000000 13 H 4.305461 2.457903 0.000000 14 C 4.658297 5.304999 4.573390 0.000000 15 H 4.925165 6.003939 5.562051 1.081209 0.000000 16 H 5.614147 5.937991 4.767002 1.079930 1.799634 17 C 2.638165 4.573419 5.305034 2.940387 2.698731 18 H 2.439791 4.767044 5.938019 4.020225 3.720673 19 H 3.719341 5.562014 6.003866 2.698623 2.079272 16 17 18 19 16 H 0.000000 17 C 4.020250 0.000000 18 H 5.100041 1.079901 0.000000 19 H 3.720588 1.081193 1.799657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013790 0.5653494 0.5373885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8338019672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000366 0.000002 -0.000439 Rot= 1.000000 0.000003 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517384130E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.16D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=5.89D-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 16 -0.000235352 0.000037412 0.000397090 2 8 0.000109703 -0.000016312 0.000043658 3 8 -0.000388202 -0.000022721 0.000146766 4 6 0.000044423 0.000003350 -0.000046512 5 6 0.000074076 -0.000001766 -0.000086438 6 6 0.000075477 0.000002830 -0.000089242 7 6 0.000046222 -0.000003135 -0.000048401 8 6 0.000011244 0.000002226 -0.000013110 9 6 0.000010832 -0.000001847 -0.000012278 10 1 0.000003771 0.000000354 -0.000004169 11 1 0.000004025 -0.000000347 -0.000004403 12 1 -0.000002342 -0.000000436 0.000000382 13 1 -0.000002371 0.000000472 0.000000455 14 6 0.000100723 0.000002734 -0.000116469 15 1 0.000011129 -0.000000099 -0.000011378 16 1 0.000008304 0.000000185 -0.000009988 17 6 0.000107367 -0.000002805 -0.000123133 18 1 0.000009126 -0.000000211 -0.000010844 19 1 0.000011846 0.000000115 -0.000011986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397090 RMS 0.000092592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021781693 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 14.16682 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.121757 0.009287 0.890268 2 8 0 -3.134645 -0.008520 -0.085235 3 8 0 -2.007776 -0.013711 2.290717 4 6 0 1.966879 -1.416214 -0.195023 5 6 0 0.942191 -0.742923 -1.011799 6 6 0 0.943846 0.744907 -1.012316 7 6 0 1.968862 1.416467 -0.194529 8 6 0 2.872865 0.728505 0.528743 9 6 0 2.872004 -0.729791 0.528302 10 1 0 1.956520 -2.506324 -0.207385 11 1 0 1.959908 2.506578 -0.206322 12 1 0 3.629181 1.227659 1.132934 13 1 0 3.627933 -1.230230 1.131909 14 6 0 0.055106 -1.468428 -1.713107 15 1 0 -0.719961 -1.037142 -2.331402 16 1 0 0.045885 -2.548251 -1.724101 17 6 0 0.059546 1.471883 -1.715628 18 1 0 0.052784 2.551684 -1.727455 19 1 0 -0.715266 1.041774 -2.335030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406366 0.000000 3 O 1.405268 2.629640 0.000000 4 C 4.463950 5.293316 4.893240 0.000000 5 C 3.683946 4.244816 4.487836 1.473237 0.000000 6 C 3.682238 4.249848 4.494174 2.526858 1.487831 7 C 4.459832 5.299840 4.902602 2.832682 2.526846 8 C 5.059074 6.083613 5.241765 2.438128 2.875043 9 C 5.061117 6.080830 5.237474 1.346710 2.469061 10 H 4.915839 5.672204 5.307473 1.090229 2.187585 11 H 4.909069 5.682855 5.322553 3.922814 3.499114 12 H 5.883588 6.982937 5.886998 3.393639 3.962700 13 H 5.886741 6.979002 5.880814 2.134113 3.470758 14 C 3.701342 3.867274 4.733106 2.441758 1.343544 15 H 3.665952 3.454566 4.906105 3.453537 2.142584 16 H 4.251423 4.387697 5.173025 2.703665 2.137744 17 C 3.699725 3.879772 4.746747 3.780379 2.485922 18 H 4.247927 4.405818 5.193540 4.664368 3.486782 19 H 3.666986 3.466711 4.917536 4.220810 2.771867 6 7 8 9 10 6 C 0.000000 7 C 1.473237 0.000000 8 C 2.469058 1.346714 0.000000 9 C 2.875071 2.438151 1.458296 0.000000 10 H 3.499132 3.922832 3.441757 2.129652 0.000000 11 H 2.187577 1.090211 2.129637 3.441755 5.012903 12 H 3.470760 2.134119 1.089135 2.184149 4.305448 13 H 3.962725 3.393665 2.184165 1.089132 2.493140 14 C 2.485924 3.780365 4.218077 3.674836 2.638144 15 H 2.771992 4.220924 4.919994 4.601586 3.719341 16 H 3.486813 4.664378 4.878960 4.045623 2.439818 17 C 1.343551 2.441782 3.674858 4.218118 4.658266 18 H 2.137723 2.703689 4.045649 4.878988 5.614114 19 H 2.142511 3.453503 4.601524 4.919921 4.924867 11 12 13 14 15 11 H 0.000000 12 H 2.493133 0.000000 13 H 4.305450 2.457889 0.000000 14 C 4.658255 5.304983 4.573396 0.000000 15 H 4.924999 6.003831 5.562013 1.081214 0.000000 16 H 5.614128 5.938026 4.767079 1.079919 1.799663 17 C 2.638176 4.573428 5.305023 2.940316 2.698522 18 H 2.439878 4.767125 5.938057 4.020138 3.720425 19 H 3.719355 5.561973 6.003752 2.698402 2.078925 16 17 18 19 16 H 0.000000 17 C 4.020167 0.000000 18 H 5.099941 1.079887 0.000000 19 H 3.720332 1.081197 1.799688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3965238 0.5632407 0.5347678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6063932634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000363 0.000002 -0.000430 Rot= 1.000000 0.000003 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133897612858E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.16D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.83D-09 Max=5.91D-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 16 -0.000223225 0.000039587 0.000371433 2 8 0.000115430 -0.000017143 0.000042516 3 8 -0.000369256 -0.000024155 0.000125364 4 6 0.000042033 0.000002950 -0.000043707 5 6 0.000067691 -0.000001426 -0.000077971 6 6 0.000069225 0.000002595 -0.000081003 7 6 0.000043967 -0.000002728 -0.000045761 8 6 0.000013420 0.000001983 -0.000015242 9 6 0.000012979 -0.000001571 -0.000014323 10 1 0.000003559 0.000000307 -0.000003894 11 1 0.000003832 -0.000000312 -0.000004149 12 1 -0.000001718 -0.000000374 -0.000000013 13 1 -0.000001756 0.000000414 0.000000060 14 6 0.000090221 0.000002351 -0.000103381 15 1 0.000009864 -0.000000082 -0.000010062 16 1 0.000007418 0.000000152 -0.000008835 17 6 0.000097365 -0.000002466 -0.000110562 18 1 0.000008305 -0.000000196 -0.000009761 19 1 0.000010646 0.000000113 -0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371433 RMS 0.000086785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024853291 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 14.41108 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.126961 0.010475 0.899627 2 8 0 -3.130400 -0.009539 -0.085584 3 8 0 -2.027279 -0.015164 2.301171 4 6 0 1.969845 -1.416191 -0.198230 5 6 0 0.946992 -0.742893 -1.017302 6 6 0 0.948812 0.744912 -1.018015 7 6 0 1.971971 1.416471 -0.197899 8 6 0 2.874130 0.728513 0.527680 9 6 0 2.873218 -0.729781 0.527297 10 1 0 1.959600 -2.506299 -0.210743 11 1 0 1.963221 2.506577 -0.209940 12 1 0 3.629035 1.227658 1.133626 13 1 0 3.627734 -1.230217 1.132658 14 6 0 0.061350 -1.468374 -1.720442 15 1 0 -0.712577 -1.036958 -2.340085 16 1 0 0.052028 -2.548186 -1.731433 17 6 0 0.066292 1.471870 -1.723565 18 1 0 0.059678 2.551655 -1.735684 19 1 0 -0.707300 1.041624 -2.344404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406389 0.000000 3 O 1.405319 2.629355 0.000000 4 C 4.474872 5.291867 4.918016 0.000000 5 C 3.700184 4.246296 4.515323 1.473241 0.000000 6 C 3.698260 4.251893 4.522370 2.526840 1.487806 7 C 4.470194 5.299086 4.928381 2.832663 2.526827 8 C 5.066046 6.080723 5.265181 2.438120 2.875042 9 C 5.068372 6.077648 5.260435 1.346711 2.469070 10 H 4.926160 5.670765 5.330166 1.090228 2.187582 11 H 4.918461 5.682542 5.346864 3.922791 3.499087 12 H 5.887935 6.979047 5.907763 3.393625 3.962691 13 H 5.891530 6.974707 5.900927 2.134114 3.470762 14 C 3.720276 3.871463 4.758945 2.441763 1.343537 15 H 3.686913 3.461825 4.930899 3.453512 2.142522 16 H 4.268162 4.391058 5.196307 2.703728 2.137762 17 C 3.718491 3.885409 4.774182 3.780352 2.485883 18 H 4.264252 4.411252 5.219209 4.664365 3.486752 19 H 3.688149 3.475432 4.943735 4.220666 2.771711 6 7 8 9 10 6 C 0.000000 7 C 1.473240 0.000000 8 C 2.469067 1.346715 0.000000 9 C 2.875073 2.438145 1.458294 0.000000 10 H 3.499107 3.922811 3.441750 2.129652 0.000000 11 H 2.187573 1.090208 2.129636 3.441747 5.012877 12 H 3.470764 2.134121 1.089128 2.184139 4.305436 13 H 3.962720 3.393654 2.184156 1.089124 2.493147 14 C 2.485885 3.780336 4.218067 3.674841 2.638149 15 H 2.771848 4.220791 4.919901 4.601539 3.719353 16 H 3.486786 4.664377 4.878996 4.045686 2.439894 17 C 1.343544 2.441790 3.674866 4.218113 4.658226 18 H 2.137739 2.703755 4.045714 4.879028 5.614093 19 H 2.142440 3.453474 4.601471 4.919822 4.924695 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 4.305438 2.457876 0.000000 14 C 4.658215 5.304967 4.573400 0.000000 15 H 4.924841 6.003728 5.561977 1.081221 0.000000 16 H 5.614110 5.938059 4.767151 1.079908 1.799691 17 C 2.638185 4.573436 5.305012 2.940250 2.698324 18 H 2.439960 4.767203 5.938094 4.020058 3.720191 19 H 3.719369 5.561933 6.003643 2.698192 2.078594 16 17 18 19 16 H 0.000000 17 C 4.020089 0.000000 18 H 5.099848 1.079873 0.000000 19 H 3.720087 1.081201 1.799718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3919619 0.5611110 0.5321782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.3840845656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_RIC_test1.chk" B after Tr= 0.000360 0.000002 -0.000420 Rot= 1.000000 0.000004 0.000032 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134250984544E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.34D-06 Max=4.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.22D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.83D-09 Max=5.92D-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 16 -0.000212114 0.000041950 0.000346475 2 8 0.000120979 -0.000018035 0.000042168 3 8 -0.000350603 -0.000025736 0.000104040 4 6 0.000039729 0.000002546 -0.000040977 5 6 0.000061561 -0.000001105 -0.000069796 6 6 0.000063210 0.000002325 -0.000073069 7 6 0.000041839 -0.000002301 -0.000043206 8 6 0.000015611 0.000001742 -0.000017213 9 6 0.000015125 -0.000001286 -0.000016214 10 1 0.000003352 0.000000267 -0.000003624 11 1 0.000003650 -0.000000266 -0.000003901 12 1 -0.000001098 -0.000000309 -0.000000381 13 1 -0.000001139 0.000000353 -0.000000295 14 6 0.000080005 0.000001980 -0.000090763 15 1 0.000008627 -0.000000072 -0.000008787 16 1 0.000006553 0.000000132 -0.000007720 17 6 0.000087731 -0.000002111 -0.000098519 18 1 0.000007515 -0.000000169 -0.000008722 19 1 0.000009466 0.000000095 -0.000009497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350603 RMS 0.000081277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 179 Maximum DWI gradient std dev = 0.028524874 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 14.65533 # OF POINTS ALONG THE PATH = 145 # 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 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01743 -14.65533 2 -0.01739 -14.41108 3 -0.01735 -14.16682 4 -0.01731 -13.92256 5 -0.01727 -13.67830 6 -0.01722 -13.43403 7 -0.01717 -13.18976 8 -0.01712 -12.94550 9 -0.01706 -12.70123 10 -0.01700 -12.45696 11 -0.01694 -12.21268 12 -0.01688 -11.96841 13 -0.01681 -11.72414 14 -0.01673 -11.47987 15 -0.01666 -11.23559 16 -0.01658 -10.99132 17 -0.01650 -10.74704 18 -0.01641 -10.50277 19 -0.01632 -10.25850 20 -0.01623 -10.01422 21 -0.01614 -9.76995 22 -0.01604 -9.52567 23 -0.01593 -9.28140 24 -0.01583 -9.03712 25 -0.01572 -8.79285 26 -0.01560 -8.54857 27 -0.01548 -8.30430 28 -0.01536 -8.06003 29 -0.01523 -7.81575 30 -0.01509 -7.57148 31 -0.01495 -7.32721 32 -0.01480 -7.08294 33 -0.01464 -6.83867 34 -0.01447 -6.59439 35 -0.01429 -6.35012 36 -0.01409 -6.10585 37 -0.01388 -5.86158 38 -0.01366 -5.61730 39 -0.01341 -5.37303 40 -0.01315 -5.12877 41 -0.01286 -4.88451 42 -0.01255 -4.64025 43 -0.01221 -4.39601 44 -0.01184 -4.15178 45 -0.01143 -3.90755 46 -0.01098 -3.66333 47 -0.01049 -3.41912 48 -0.00994 -3.17491 49 -0.00934 -2.93070 50 -0.00869 -2.68649 51 -0.00797 -2.44227 52 -0.00718 -2.19805 53 -0.00633 -1.95382 54 -0.00543 -1.70959 55 -0.00448 -1.46535 56 -0.00350 -1.22111 57 -0.00253 -0.97687 58 -0.00162 -0.73263 59 -0.00082 -0.48840 60 -0.00023 -0.24421 61 0.00000 0.00000 62 -0.00031 0.24422 63 -0.00137 0.48841 64 -0.00340 0.73264 65 -0.00648 0.97689 66 -0.01053 1.22114 67 -0.01537 1.46538 68 -0.02078 1.70962 69 -0.02656 1.95387 70 -0.03253 2.19811 71 -0.03855 2.44235 72 -0.04449 2.68659 73 -0.05025 2.93083 74 -0.05573 3.17507 75 -0.06083 3.41930 76 -0.06549 3.66351 77 -0.06965 3.90768 78 -0.07326 4.15179 79 -0.07631 4.39578 80 -0.07885 4.63962 81 -0.08094 4.88336 82 -0.08268 5.12716 83 -0.08415 5.37111 84 -0.08541 5.61513 85 -0.08648 5.85914 86 -0.08741 6.10309 87 -0.08823 6.34701 88 -0.08896 6.59095 89 -0.08963 6.83497 90 -0.09027 7.07908 91 -0.09087 7.32325 92 -0.09146 7.56748 93 -0.09202 7.81172 94 -0.09257 8.05598 95 -0.09311 8.30025 96 -0.09363 8.54451 97 -0.09413 8.78879 98 -0.09462 9.03306 99 -0.09510 9.27733 100 -0.09557 9.52160 101 -0.09602 9.76588 102 -0.09645 10.01015 103 -0.09688 10.25442 104 -0.09729 10.49870 105 -0.09769 10.74297 106 -0.09808 10.98724 107 -0.09845 11.23152 108 -0.09881 11.47579 109 -0.09916 11.72006 110 -0.09950 11.96434 111 -0.09983 12.20861 112 -0.10015 12.45288 113 -0.10045 12.69716 114 -0.10075 12.94143 115 -0.10103 13.18571 116 -0.10131 13.42998 117 -0.10157 13.67425 118 -0.10182 13.91853 119 -0.10207 14.16280 120 -0.10230 14.40707 121 -0.10253 14.65135 122 -0.10274 14.89562 123 -0.10295 15.13990 124 -0.10315 15.38417 125 -0.10334 15.62844 126 -0.10352 15.87272 127 -0.10369 16.11699 128 -0.10385 16.36126 129 -0.10401 16.60554 130 -0.10415 16.84981 131 -0.10429 17.09408 132 -0.10443 17.33836 133 -0.10455 17.58263 134 -0.10467 17.82690 135 -0.10478 18.07118 136 -0.10488 18.31545 137 -0.10498 18.55972 138 -0.10507 18.80400 139 -0.10515 19.04827 140 -0.10523 19.29255 141 -0.10530 19.53682 142 -0.10536 19.78110 143 -0.10542 20.02537 144 -0.10547 20.26965 145 -0.10551 20.51393 146 -0.10555 20.75820 -------------------------------------------------------------------------- Total number of points: 145 Total number of gradient calculations: 146 Total number of Hessian calculations: 146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.126961 0.010475 0.899627 2 8 0 -3.130400 -0.009539 -0.085584 3 8 0 -2.027279 -0.015164 2.301171 4 6 0 1.969845 -1.416191 -0.198230 5 6 0 0.946992 -0.742893 -1.017302 6 6 0 0.948812 0.744912 -1.018015 7 6 0 1.971971 1.416471 -0.197899 8 6 0 2.874130 0.728513 0.527680 9 6 0 2.873218 -0.729781 0.527297 10 1 0 1.959600 -2.506299 -0.210743 11 1 0 1.963221 2.506577 -0.209940 12 1 0 3.629035 1.227658 1.133626 13 1 0 3.627734 -1.230217 1.132658 14 6 0 0.061350 -1.468374 -1.720442 15 1 0 -0.712577 -1.036958 -2.340085 16 1 0 0.052028 -2.548186 -1.731433 17 6 0 0.066292 1.471870 -1.723565 18 1 0 0.059678 2.551655 -1.735684 19 1 0 -0.707300 1.041624 -2.344404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406389 0.000000 3 O 1.405319 2.629355 0.000000 4 C 4.474872 5.291867 4.918016 0.000000 5 C 3.700184 4.246296 4.515323 1.473241 0.000000 6 C 3.698260 4.251893 4.522370 2.526840 1.487806 7 C 4.470194 5.299086 4.928381 2.832663 2.526827 8 C 5.066046 6.080723 5.265181 2.438120 2.875042 9 C 5.068372 6.077648 5.260435 1.346711 2.469070 10 H 4.926160 5.670765 5.330166 1.090228 2.187582 11 H 4.918461 5.682542 5.346864 3.922791 3.499087 12 H 5.887935 6.979047 5.907763 3.393625 3.962691 13 H 5.891530 6.974707 5.900927 2.134114 3.470762 14 C 3.720276 3.871463 4.758945 2.441763 1.343537 15 H 3.686913 3.461825 4.930899 3.453512 2.142522 16 H 4.268162 4.391058 5.196307 2.703728 2.137762 17 C 3.718491 3.885409 4.774182 3.780352 2.485883 18 H 4.264252 4.411252 5.219209 4.664365 3.486752 19 H 3.688149 3.475432 4.943735 4.220666 2.771711 6 7 8 9 10 6 C 0.000000 7 C 1.473240 0.000000 8 C 2.469067 1.346715 0.000000 9 C 2.875073 2.438145 1.458294 0.000000 10 H 3.499107 3.922811 3.441750 2.129652 0.000000 11 H 2.187573 1.090208 2.129636 3.441747 5.012877 12 H 3.470764 2.134121 1.089128 2.184139 4.305436 13 H 3.962720 3.393654 2.184156 1.089124 2.493147 14 C 2.485885 3.780336 4.218067 3.674841 2.638149 15 H 2.771848 4.220791 4.919901 4.601539 3.719353 16 H 3.486786 4.664377 4.878996 4.045686 2.439894 17 C 1.343544 2.441790 3.674866 4.218113 4.658226 18 H 2.137739 2.703755 4.045714 4.879028 5.614093 19 H 2.142440 3.453474 4.601471 4.919822 4.924695 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 4.305438 2.457876 0.000000 14 C 4.658215 5.304967 4.573400 0.000000 15 H 4.924841 6.003728 5.561977 1.081221 0.000000 16 H 5.614110 5.938059 4.767151 1.079908 1.799691 17 C 2.638185 4.573436 5.305012 2.940250 2.698324 18 H 2.439960 4.767203 5.938094 4.020058 3.720191 19 H 3.719369 5.561933 6.003643 2.698192 2.078594 16 17 18 19 16 H 0.000000 17 C 4.020089 0.000000 18 H 5.099848 1.079873 0.000000 19 H 3.720087 1.081201 1.799718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3919619 0.5611110 0.5321782 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18914 -1.12188 -1.09408 -1.01710 -0.99458 Alpha occ. eigenvalues -- -0.90687 -0.84005 -0.77165 -0.73770 -0.72368 Alpha occ. eigenvalues -- -0.63246 -0.60965 -0.59663 -0.56237 -0.54735 Alpha occ. eigenvalues -- -0.54257 -0.53170 -0.52813 -0.51043 -0.49749 Alpha occ. eigenvalues -- -0.49083 -0.45233 -0.44296 -0.44197 -0.43084 Alpha occ. eigenvalues -- -0.40436 -0.40325 -0.35296 -0.32372 Alpha virt. eigenvalues -- -0.03304 -0.01618 0.01395 0.03369 0.03440 Alpha virt. eigenvalues -- 0.08987 0.11218 0.13546 0.13859 0.14956 Alpha virt. eigenvalues -- 0.16356 0.18504 0.19258 0.19417 0.20743 Alpha virt. eigenvalues -- 0.21042 0.21345 0.21546 0.21859 0.22038 Alpha virt. eigenvalues -- 0.22272 0.22375 0.23574 0.30576 0.31302 Alpha virt. eigenvalues -- 0.31573 0.32826 0.35384 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18914 -1.12188 -1.09408 -1.01710 -0.99458 1 1 S 1S 0.63466 0.00546 0.00202 -0.00318 -0.00010 2 1PX -0.18470 -0.20896 0.00925 -0.00967 0.00001 3 1PY -0.00944 0.00098 -0.00002 0.00000 -0.00292 4 1PZ 0.09007 -0.44884 0.00486 0.00037 -0.00001 5 1D 0 0.09102 -0.04954 0.00080 -0.00049 -0.00001 6 1D+1 0.07360 0.04995 -0.00125 0.00120 -0.00001 7 1D-1 -0.00098 0.00322 -0.00006 0.00004 0.00011 8 1D+2 0.03050 0.02925 -0.00058 0.00053 -0.00001 9 1D-2 0.00092 0.00132 -0.00003 0.00003 -0.00007 10 2 O 1S 0.44528 0.58838 -0.01262 0.01054 -0.00003 11 1PX 0.16227 0.14184 -0.00144 -0.00081 0.00000 12 1PY 0.00235 0.00336 -0.00007 0.00005 -0.00098 13 1PZ 0.20081 0.11433 -0.00336 0.00360 -0.00002 14 3 O 1S 0.45508 -0.58104 0.00942 -0.00465 -0.00005 15 1PX -0.04778 -0.00556 0.00124 -0.00175 0.00000 16 1PY 0.00349 -0.00399 0.00005 -0.00001 -0.00071 17 1PZ -0.25673 0.17744 -0.00307 0.00164 0.00002 18 4 C 1S 0.00002 0.00427 0.34882 0.14038 0.37640 19 1PX -0.00023 -0.00096 -0.00408 0.14013 -0.03194 20 1PY 0.00002 0.00142 0.11782 0.05626 0.00125 21 1PZ -0.00003 -0.00082 -0.00265 0.11225 -0.02495 22 5 C 1S 0.00102 0.00953 0.39471 -0.29817 0.30599 23 1PX -0.00113 -0.00195 0.03840 0.14441 0.00058 24 1PY 0.00018 0.00095 0.04474 -0.01649 -0.20498 25 1PZ 0.00017 -0.00090 0.03226 0.11393 0.00202 26 6 C 1S 0.00096 0.00955 0.39478 -0.29826 -0.30582 27 1PX -0.00109 -0.00196 0.03829 0.14435 -0.00112 28 1PY -0.00022 -0.00094 -0.04476 0.01618 -0.20501 29 1PZ 0.00016 -0.00090 0.03231 0.11408 -0.00181 30 7 C 1S -0.00002 0.00428 0.34893 0.14039 -0.37634 31 1PX -0.00022 -0.00097 -0.00423 0.14005 0.03183 32 1PY -0.00002 -0.00142 -0.11782 -0.05651 0.00115 33 1PZ -0.00003 -0.00083 -0.00272 0.11236 0.02503 34 8 C 1S -0.00012 0.00286 0.33138 0.37175 -0.17161 35 1PX -0.00001 -0.00107 -0.09014 -0.02335 0.06544 36 1PY 0.00000 -0.00040 -0.04635 -0.06090 -0.11836 37 1PZ 0.00002 -0.00092 -0.07225 -0.01878 0.05255 38 9 C 1S -0.00012 0.00285 0.33131 0.37168 0.17164 39 1PX -0.00002 -0.00106 -0.09009 -0.02328 -0.06567 40 1PY -0.00001 0.00041 0.04655 0.06098 -0.11823 41 1PZ 0.00002 -0.00092 -0.07218 -0.01875 -0.05257 42 10 H 1S 0.00005 0.00143 0.10907 0.03288 0.17372 43 11 H 1S 0.00003 0.00143 0.10913 0.03288 -0.17373 44 12 H 1S -0.00005 0.00071 0.09730 0.14311 -0.06875 45 13 H 1S -0.00005 0.00071 0.09726 0.14307 0.06874 46 14 C 1S 0.00150 0.00842 0.19134 -0.33305 0.30878 47 1PX -0.00073 0.00001 0.06940 -0.05140 0.08708 48 1PY 0.00064 0.00271 0.06271 -0.08562 0.00877 49 1PZ 0.00063 0.00157 0.05571 -0.04147 0.06998 50 15 H 1S 0.00161 0.00528 0.06849 -0.14795 0.09074 51 16 H 1S 0.00057 0.00278 0.06342 -0.11310 0.13993 52 17 C 1S 0.00140 0.00844 0.19141 -0.33319 -0.30868 53 1PX -0.00071 0.00001 0.06917 -0.05110 -0.08690 54 1PY -0.00063 -0.00271 -0.06283 0.08570 0.00886 55 1PZ 0.00059 0.00158 0.05591 -0.04171 -0.07011 56 18 H 1S 0.00052 0.00278 0.06346 -0.11318 -0.13994 57 19 H 1S 0.00155 0.00527 0.06851 -0.14802 -0.09071 6 7 8 9 10 O O O O O Eigenvalues -- -0.90687 -0.84005 -0.77165 -0.73770 -0.72368 1 1 S 1S -0.00009 0.00409 0.00518 -0.51897 0.00013 2 1PX 0.00002 0.00497 0.00287 -0.05959 0.00009 3 1PY -0.00322 0.00001 0.00000 -0.00305 -0.00358 4 1PZ -0.00001 -0.00274 -0.00120 0.02764 -0.00004 5 1D 0 -0.00001 0.00044 -0.00026 0.01513 -0.00001 6 1D+1 -0.00001 -0.00069 -0.00010 0.01146 -0.00001 7 1D-1 0.00016 -0.00001 0.00000 -0.00022 0.00021 8 1D+2 -0.00001 -0.00051 0.00012 0.00639 -0.00002 9 1D-2 -0.00004 -0.00002 0.00000 0.00027 0.00015 10 2 O 1S -0.00001 -0.00742 -0.00347 0.52100 -0.00017 11 1PX 0.00002 0.00356 0.00176 -0.22464 0.00015 12 1PY -0.00143 -0.00001 0.00003 -0.00484 -0.00292 13 1PZ -0.00003 -0.00257 0.00146 -0.20338 0.00001 14 3 O 1S -0.00003 0.00022 -0.00453 0.52038 -0.00019 15 1PX 0.00001 0.00125 0.00092 0.00892 0.00002 16 1PY -0.00089 -0.00001 0.00003 -0.00603 -0.00152 17 1PZ 0.00000 -0.00101 -0.00228 0.30235 -0.00013 18 4 C 1S -0.28567 -0.20998 -0.27556 -0.00406 -0.14160 19 1PX -0.15015 0.12356 -0.02779 -0.00001 0.22313 20 1PY -0.01414 -0.01256 0.20766 0.00204 0.01734 21 1PZ -0.12048 0.09884 -0.02213 -0.00218 0.17858 22 5 C 1S 0.14321 -0.16681 0.22391 0.00395 -0.19709 23 1PX -0.13034 -0.19221 -0.02854 0.00199 -0.12810 24 1PY -0.09479 -0.07092 0.31051 0.00074 0.11175 25 1PZ -0.10309 -0.15375 -0.02180 -0.00593 -0.10296 26 6 C 1S -0.14314 -0.16689 0.22403 0.00411 0.19697 27 1PX 0.12978 -0.19185 -0.02923 0.00207 0.12792 28 1PY -0.09502 0.07119 -0.31038 -0.00066 0.11170 29 1PZ 0.10346 -0.15410 -0.02155 -0.00591 0.10323 30 7 C 1S 0.28562 -0.21004 -0.27553 -0.00398 0.14161 31 1PX 0.14999 0.12366 -0.02817 -0.00015 -0.22301 32 1PY -0.01435 0.01234 -0.20770 -0.00204 0.01782 33 1PZ 0.12060 0.09892 -0.02221 -0.00231 -0.17863 34 8 C 1S 0.28992 0.28515 0.09207 0.00195 -0.23896 35 1PX -0.05685 0.14765 0.08370 0.00289 -0.06623 36 1PY 0.19030 -0.12371 -0.20396 -0.00357 -0.14433 37 1PZ -0.04573 0.11859 0.06750 0.00129 -0.05306 38 9 C 1S -0.29006 0.28505 0.09207 0.00210 0.23908 39 1PX 0.05712 0.14780 0.08401 0.00293 0.06615 40 1PY 0.19014 0.12352 0.20381 0.00347 -0.14441 41 1PZ 0.04584 0.11860 0.06757 0.00133 0.05300 42 10 H 1S -0.11755 -0.08615 -0.24979 -0.00309 -0.07749 43 11 H 1S 0.11756 -0.08619 -0.24985 -0.00305 0.07757 44 12 H 1S 0.14194 0.19280 0.04377 0.00158 -0.19525 45 13 H 1S -0.14198 0.19271 0.04377 0.00169 0.19533 46 14 C 1S 0.34720 0.29640 -0.17158 0.00331 0.25739 47 1PX 0.02863 -0.08549 0.04451 0.00460 -0.16896 48 1PY 0.00952 -0.00997 0.17978 0.00004 -0.06820 49 1PZ 0.02344 -0.06780 0.03549 -0.00250 -0.13433 50 15 H 1S 0.13694 0.19887 -0.07616 -0.00023 0.21161 51 16 H 1S 0.15404 0.14377 -0.18700 0.00125 0.16767 52 17 C 1S -0.34713 0.29647 -0.17162 0.00321 -0.25725 53 1PX -0.02857 -0.08543 0.04409 0.00477 0.16845 54 1PY 0.00951 0.01016 -0.17995 -0.00010 -0.06847 55 1PZ -0.02344 -0.06798 0.03581 -0.00243 0.13484 56 18 H 1S -0.15406 0.14384 -0.18710 0.00117 -0.16762 57 19 H 1S -0.13692 0.19895 -0.07620 -0.00037 -0.21156 11 12 13 14 15 O O O O O Eigenvalues -- -0.63246 -0.60965 -0.59663 -0.56237 -0.54735 1 1 S 1S -0.00026 0.00187 0.00000 0.00008 0.11915 2 1PX -0.00403 0.01647 -0.00011 -0.02485 0.50244 3 1PY 0.00009 -0.00043 0.00356 0.61398 0.02540 4 1PZ 0.00389 -0.01260 0.00004 0.01293 -0.22894 5 1D 0 -0.00095 0.00215 0.00000 0.00069 0.07551 6 1D+1 -0.00020 0.00118 0.00000 -0.00164 0.08896 7 1D-1 0.00000 0.00001 -0.00006 0.01927 0.00132 8 1D+2 0.00049 -0.00088 0.00002 0.00374 -0.02231 9 1D-2 0.00001 -0.00002 -0.00035 -0.04152 -0.00368 10 2 O 1S 0.00089 0.00084 0.00001 0.00002 0.08828 11 1PX -0.00531 0.01385 -0.00012 -0.02257 0.36623 12 1PY 0.00007 -0.00032 0.00394 0.55660 0.02412 13 1PZ 0.00553 -0.01503 0.00007 0.01168 -0.43157 14 3 O 1S -0.00366 0.01053 0.00004 0.00002 0.08319 15 1PX -0.00277 0.01277 -0.00006 -0.02246 0.56438 16 1PY 0.00013 -0.00057 0.00258 0.55556 0.02326 17 1PZ -0.00230 0.00765 0.00009 0.01179 -0.00818 18 4 C 1S 0.00933 0.07298 -0.17407 -0.00068 0.00147 19 1PX -0.04990 0.22241 0.02080 0.00286 -0.03218 20 1PY -0.28380 -0.09904 0.21907 -0.00275 -0.00466 21 1PZ -0.04034 0.17817 0.01789 -0.00156 0.00556 22 5 C 1S 0.09873 -0.02694 0.21143 -0.00131 -0.00136 23 1PX -0.10890 -0.13294 -0.11909 0.00286 -0.01248 24 1PY -0.08519 0.25954 -0.07906 0.00013 -0.00441 25 1PZ -0.08627 -0.10568 -0.09251 -0.00606 0.04735 26 6 C 1S 0.09876 -0.02688 -0.21134 0.00148 -0.00137 27 1PX -0.10882 -0.13359 0.11837 -0.00187 -0.01280 28 1PY 0.08539 -0.25929 -0.07949 -0.00088 0.00444 29 1PZ -0.08644 -0.10556 0.09315 0.00237 0.04773 30 7 C 1S 0.00917 0.07296 0.17403 0.00067 0.00144 31 1PX -0.04945 0.22235 -0.02067 -0.00026 -0.03235 32 1PY 0.28400 0.09871 0.21926 -0.00300 0.00465 33 1PZ -0.04026 0.17852 -0.01757 0.00141 0.00571 34 8 C 1S 0.03065 -0.02995 -0.18641 0.00006 -0.00132 35 1PX 0.27460 -0.08965 -0.11098 -0.00203 0.00158 36 1PY 0.13990 0.30585 -0.08131 0.00042 -0.01124 37 1PZ 0.22017 -0.07220 -0.08937 -0.00142 0.02594 38 9 C 1S 0.03058 -0.02992 0.18645 -0.00004 -0.00135 39 1PX 0.27431 -0.09001 0.11097 0.00177 0.00164 40 1PY -0.14032 -0.30571 -0.08149 -0.00090 0.01123 41 1PZ 0.21992 -0.07239 0.08949 -0.00045 0.02584 42 10 H 1S 0.18701 0.09047 -0.24362 0.00164 0.00471 43 11 H 1S 0.18703 0.09050 0.24373 -0.00188 0.00465 44 12 H 1S 0.26323 0.00800 -0.20664 -0.00136 0.00699 45 13 H 1S 0.26304 0.00803 0.20674 0.00093 0.00694 46 14 C 1S -0.09019 -0.03186 -0.03320 0.00361 -0.00703 47 1PX 0.20375 -0.14617 0.20510 0.00612 -0.02619 48 1PY 0.09696 0.28859 0.25173 -0.00598 -0.00814 49 1PZ 0.16242 -0.11615 0.16460 -0.00575 0.02084 50 15 H 1S -0.18293 0.17920 -0.10918 -0.00169 0.00289 51 16 H 1S -0.10660 -0.19686 -0.19473 0.00559 0.00259 52 17 C 1S -0.09013 -0.03182 0.03309 -0.00297 -0.00723 53 1PX 0.20322 -0.14673 -0.20431 -0.00463 -0.02664 54 1PY -0.09741 -0.28862 0.25199 -0.00696 0.00806 55 1PZ 0.16306 -0.11607 -0.16510 0.00362 0.02127 56 18 H 1S -0.10666 -0.19706 0.19466 -0.00597 0.00239 57 19 H 1S -0.18294 0.17932 0.10913 0.00206 0.00288 16 17 18 19 20 O O O O O Eigenvalues -- -0.54257 -0.53170 -0.52813 -0.51043 -0.49749 1 1 S 1S -0.00031 0.00000 0.00474 -0.00001 -0.00567 2 1PX -0.15240 -0.00018 0.01726 -0.00029 -0.02935 3 1PY 0.00096 0.00325 0.00037 0.00569 -0.00008 4 1PZ -0.33692 0.00005 -0.01376 0.00012 0.01673 5 1D 0 -0.03600 0.00000 0.00163 0.00002 -0.01029 6 1D+1 0.03677 -0.00002 0.00531 -0.00007 -0.01475 7 1D-1 0.00235 0.00035 0.00008 0.00106 -0.00008 8 1D+2 0.02116 0.00002 0.00007 0.00003 0.00116 9 1D-2 0.00093 -0.00014 -0.00009 -0.00028 0.00020 10 2 O 1S -0.33246 -0.00004 -0.00147 -0.00004 0.00085 11 1PX 0.46798 -0.00007 0.02043 -0.00016 -0.04961 12 1PY 0.01241 0.00227 0.00062 0.00351 -0.00073 13 1PZ 0.31690 0.00008 -0.00727 0.00009 0.02808 14 3 O 1S 0.33420 0.00003 0.00800 0.00002 -0.00470 15 1PX -0.05575 -0.00021 0.02592 -0.00045 -0.05985 16 1PY -0.01412 0.00392 0.00008 0.00866 -0.00032 17 1PZ 0.56070 0.00014 0.00917 0.00024 0.00502 18 4 C 1S 0.00092 0.06409 -0.02495 0.07289 -0.00163 19 1PX -0.00848 0.02193 0.15750 0.08262 -0.22258 20 1PY -0.00191 0.45710 0.05732 -0.09912 0.00395 21 1PZ -0.00339 0.01973 0.13128 0.06730 0.28416 22 5 C 1S 0.00065 0.04471 -0.05642 0.00891 0.00064 23 1PX 0.00223 0.13910 -0.24763 -0.11731 -0.25687 24 1PY -0.00102 0.01875 -0.23921 0.04442 0.00598 25 1PZ 0.00946 0.11199 -0.19028 -0.09131 0.32569 26 6 C 1S 0.00069 -0.04464 -0.05657 -0.00874 0.00108 27 1PX 0.00222 -0.13858 -0.24705 0.11560 -0.25759 28 1PY 0.00102 0.01848 0.23963 0.04351 -0.00523 29 1PZ 0.00951 -0.11159 -0.19115 0.09324 0.32518 30 7 C 1S 0.00094 -0.06408 -0.02504 -0.07305 -0.00135 31 1PX -0.00849 -0.02180 0.15759 -0.08319 -0.22291 32 1PY 0.00180 0.45724 -0.05668 -0.09933 -0.00390 33 1PZ -0.00339 -0.01960 0.13121 -0.06564 0.28416 34 8 C 1S -0.00060 -0.03061 0.05024 0.06416 -0.00096 35 1PX 0.00422 0.23827 -0.22152 0.11241 -0.21755 36 1PY -0.00414 0.02595 -0.07637 0.01768 0.01228 37 1PZ 0.00590 0.19083 -0.17363 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1S 0.00175 -0.09315 -0.18505 -0.24739 -0.00193 21 22 23 24 25 O O O O O Eigenvalues -- -0.49083 -0.45233 -0.44296 -0.44197 -0.43084 1 1 S 1S -0.00206 -0.00001 -0.00001 -0.00006 0.00062 2 1PX -0.00869 0.00009 -0.00011 0.03202 0.00052 3 1PY -0.00004 -0.00178 -0.00155 -0.00009 0.00001 4 1PZ 0.00586 -0.00001 -0.00040 0.06494 -0.00320 5 1D 0 0.00000 -0.00020 -0.00620 -0.13506 0.00436 6 1D+1 -0.00547 0.00019 0.00512 0.13356 -0.00417 7 1D-1 -0.00006 -0.00460 -0.19055 0.00764 -0.00004 8 1D+2 -0.00102 0.00008 0.00267 0.07820 -0.00251 9 1D-2 0.00004 -0.00187 -0.08794 0.00303 0.00000 10 2 O 1S 0.00088 0.00002 0.00002 -0.00205 0.00029 11 1PX -0.00976 -0.00070 -0.02593 -0.37886 0.01424 12 1PY -0.00027 0.01433 0.69082 -0.02362 0.00007 13 1PZ -0.00308 0.00048 0.01126 0.57536 -0.01916 14 3 O 1S -0.00324 0.00000 -0.00001 0.00293 0.00039 15 1PX -0.02277 0.00094 0.02411 0.68420 -0.02172 16 1PY 0.00008 -0.01822 -0.69025 0.02209 -0.00005 17 1PZ -0.00481 -0.00039 -0.01513 0.08429 -0.00131 18 4 C 1S 0.07055 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0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12551 47 1PX 0.00000 1.06511 48 1PY 0.00000 0.00000 1.12160 49 1PZ 0.00000 0.00000 0.00000 1.05615 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83598 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.84160 52 17 C 1S 0.00000 1.12545 53 1PX 0.00000 0.00000 1.06551 54 1PY 0.00000 0.00000 0.00000 1.12138 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.05661 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 0.84170 57 19 H 1S 0.00000 0.83604 Gross orbital populations: 1 1 1 S 1S 1.90413 2 1PX 0.86445 3 1PY 0.75601 4 1PZ 0.79382 5 1D 0 0.22768 6 1D+1 0.19229 7 1D-1 0.07357 8 1D+2 0.02566 9 1D-2 0.01899 10 2 O 1S 1.86927 11 1PX 1.62894 12 1PY 1.57811 13 1PZ 1.49997 14 3 O 1S 1.86912 15 1PX 1.64743 16 1PY 1.57434 17 1PZ 1.47699 18 4 C 1S 1.11366 19 1PX 0.99154 20 1PY 1.07146 21 1PZ 0.99731 22 5 C 1S 1.09015 23 1PX 0.95162 24 1PY 0.94971 25 1PZ 0.95539 26 6 C 1S 1.09013 27 1PX 0.95135 28 1PY 0.94963 29 1PZ 0.95509 30 7 C 1S 1.11364 31 1PX 0.99183 32 1PY 1.07147 33 1PZ 0.99762 34 8 C 1S 1.10787 35 1PX 1.02352 36 1PY 0.99060 37 1PZ 1.01099 38 9 C 1S 1.10786 39 1PX 1.02369 40 1PY 0.99068 41 1PZ 1.01122 42 10 H 1S 0.84758 43 11 H 1S 0.84763 44 12 H 1S 0.85170 45 13 H 1S 0.85163 46 14 C 1S 1.12551 47 1PX 1.06511 48 1PY 1.12160 49 1PZ 1.05615 50 15 H 1S 0.83598 51 16 H 1S 0.84160 52 17 C 1S 1.12545 53 1PX 1.06551 54 1PY 1.12138 55 1PZ 1.05661 56 18 H 1S 0.84170 57 19 H 1S 0.83604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.856594 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.576296 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.567887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173962 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.946872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.946206 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.174567 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132983 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.133452 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847579 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851701 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851633 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368368 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841601 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.368941 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841704 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836039 Mulliken charges: 1 1 S 1.143406 2 O -0.576296 3 O -0.567887 4 C -0.173962 5 C 0.053128 6 C 0.053794 7 C -0.174567 8 C -0.132983 9 C -0.133452 10 H 0.152421 11 H 0.152368 12 H 0.148299 13 H 0.148367 14 C -0.368368 15 H 0.164017 16 H 0.158399 17 C -0.368941 18 H 0.158296 19 H 0.163961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.143406 2 O -0.576296 3 O -0.567887 4 C -0.021541 5 C 0.053128 6 C 0.053794 7 C -0.022198 8 C 0.015316 9 C 0.014915 14 C -0.045952 17 C -0.046685 APT charges: 1 1 S 1.143406 2 O -0.576296 3 O -0.567887 4 C -0.173962 5 C 0.053128 6 C 0.053794 7 C -0.174567 8 C -0.132983 9 C -0.133452 10 H 0.152421 11 H 0.152368 12 H 0.148299 13 H 0.148367 14 C -0.368368 15 H 0.164017 16 H 0.158399 17 C -0.368941 18 H 0.158296 19 H 0.163961 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.143406 2 O -0.576296 3 O -0.567887 4 C -0.021541 5 C 0.053128 6 C 0.053794 7 C -0.022198 8 C 0.015316 9 C 0.014915 14 C -0.045952 17 C -0.046685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5082 Y= 0.0989 Z= -0.6375 Tot= 2.5898 N-N= 3.203840845656D+02 E-N=-5.693670989226D+02 KE=-3.403048741578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189143 -0.895258 2 O -1.121876 -0.872891 3 O -1.094077 -1.101045 4 O -1.017102 -1.019923 5 O -0.994577 -1.002724 6 O -0.906867 -0.907900 7 O -0.840046 -0.851591 8 O -0.771652 -0.771992 9 O -0.737700 -0.582082 10 O -0.723676 -0.732197 11 O -0.632458 -0.623052 12 O -0.609654 -0.576093 13 O -0.596634 -0.609183 14 O -0.562374 -0.375108 15 O -0.547345 -0.372054 16 O -0.542566 -0.356916 17 O -0.531702 -0.524238 18 O -0.528134 -0.496838 19 O -0.510431 -0.527040 20 O -0.497486 -0.491215 21 O -0.490828 -0.487250 22 O -0.452326 -0.442481 23 O -0.442965 -0.263977 24 O -0.441973 -0.261555 25 O -0.430842 -0.438670 26 O -0.404359 -0.419052 27 O -0.403246 -0.415525 28 O -0.352955 -0.239368 29 O -0.323722 -0.358026 30 V -0.033038 -0.311432 31 V -0.016184 -0.111488 32 V 0.013951 -0.076490 33 V 0.033688 -0.272487 34 V 0.034398 -0.267675 35 V 0.089870 -0.235952 36 V 0.112176 0.002827 37 V 0.135462 -0.217625 38 V 0.138586 -0.212044 39 V 0.149563 -0.227416 40 V 0.163559 -0.195453 41 V 0.185035 -0.199196 42 V 0.192578 -0.205248 43 V 0.194173 -0.222560 44 V 0.207434 -0.208020 45 V 0.210418 -0.221921 46 V 0.213449 -0.238156 47 V 0.215456 -0.234715 48 V 0.218586 -0.237633 49 V 0.220378 -0.200764 50 V 0.222720 -0.219858 51 V 0.223748 -0.242524 52 V 0.235744 -0.243722 53 V 0.305756 -0.036724 54 V 0.313016 -0.113380 55 V 0.315733 -0.087204 56 V 0.328264 -0.090259 57 V 0.353838 -0.037724 Total kinetic energy from orbitals=-3.403048741578D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.668 0.138 70.632 51.664 -0.217 78.358 This type of calculation cannot be archived. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:24:17 2018.