Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 804. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_IRC_DA_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; -------------- EX3_IRC_DA_EXO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87021 0.07375 0. C 0.28307 -0.34173 0.57561 C 1.26385 0.60733 1.09735 C 0.9628 2.02918 0.96482 C -0.28244 2.41082 0.30785 C -1.16241 1.48488 -0.14163 H 2.73833 -0.88161 1.57646 H -1.60915 -0.63575 -0.37286 H 0.51193 -1.40083 0.68697 C 2.48014 0.16956 1.55665 C 1.89091 2.97962 1.3018 H -0.48013 3.47829 0.20334 H -2.09952 1.76606 -0.6168 H 2.71564 2.80684 1.98357 S 3.83238 1.04486 -0.15265 O 3.30735 2.39978 -0.10372 O 5.10351 0.56287 0.28411 H 3.09558 0.74521 2.24021 H 1.78114 4.01904 1.01522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870206 0.073746 0.000000 2 6 0 0.283070 -0.341732 0.575614 3 6 0 1.263852 0.607325 1.097345 4 6 0 0.962805 2.029179 0.964823 5 6 0 -0.282441 2.410824 0.307853 6 6 0 -1.162408 1.484875 -0.141634 7 1 0 2.738331 -0.881609 1.576460 8 1 0 -1.609150 -0.635752 -0.372863 9 1 0 0.511934 -1.400835 0.686972 10 6 0 2.480143 0.169559 1.556649 11 6 0 1.890915 2.979622 1.301798 12 1 0 -0.480132 3.478293 0.203339 13 1 0 -2.099523 1.766061 -0.616795 14 1 0 2.715642 2.806837 1.983570 15 16 0 3.832383 1.044862 -0.152650 16 8 0 3.307347 2.399780 -0.103716 17 8 0 5.103515 0.562870 0.284105 18 1 0 3.095585 0.745207 2.240213 19 1 0 1.781138 4.019042 1.015222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461111 0.000000 4 C 2.848602 2.496947 1.459404 0.000000 5 C 2.429439 2.822776 2.503383 1.458732 0.000000 6 C 1.448008 2.437282 2.862150 2.457040 1.354165 7 H 4.052094 2.705821 2.149550 3.463998 4.644840 8 H 1.090162 2.136949 3.458452 3.937793 3.391925 9 H 2.134627 1.089256 2.183230 3.470660 3.911970 10 C 3.695561 2.459874 1.371847 2.471995 3.770230 11 C 4.214568 3.760838 2.462276 1.370504 2.456610 12 H 3.432848 3.913267 3.476087 2.182168 1.090640 13 H 2.180731 3.397261 3.948827 3.456675 2.138336 14 H 4.925712 4.220573 2.780457 2.171413 3.457362 15 S 4.804239 3.879515 2.889858 3.232971 4.360011 16 O 4.782587 4.138071 2.971753 2.603075 3.613321 17 O 6.000442 4.913245 3.925092 4.445100 5.694209 18 H 4.604010 3.444208 2.163424 2.797133 4.233126 19 H 4.860624 4.631826 3.451687 2.152153 2.710183 6 7 8 9 10 6 C 0.000000 7 H 4.875229 0.000000 8 H 2.179473 4.770838 0.000000 9 H 3.437635 2.453085 2.491505 0.000000 10 C 4.228759 1.082593 4.592805 2.663892 0.000000 11 C 3.693311 3.962658 5.303383 4.633358 2.882463 12 H 2.134999 5.590412 4.304888 5.002398 4.641379 13 H 1.087671 5.935095 2.463468 4.306826 5.314698 14 H 4.615555 3.710915 6.008995 4.923616 2.681969 15 S 5.014147 2.810349 5.699407 4.208537 2.348704 16 O 4.562587 3.730186 5.784361 4.783743 2.900856 17 O 6.347688 3.057907 6.850414 5.010095 2.942132 18 H 4.934654 1.792966 5.556055 3.700447 1.085080 19 H 4.052750 5.024698 5.923507 5.576172 3.949718 11 12 13 14 15 11 C 0.000000 12 H 2.660291 0.000000 13 H 4.591005 2.495353 0.000000 14 H 1.083901 3.719280 5.570541 0.000000 15 S 3.102904 4.964484 5.993586 2.985817 0.000000 16 O 2.077972 3.949996 5.468006 2.207391 1.453912 17 O 4.146949 6.299470 7.358196 3.691274 1.427882 18 H 2.706374 4.940078 6.016127 2.111999 2.521598 19 H 1.083776 2.462703 4.774823 1.811198 3.797009 16 17 18 19 16 O 0.000000 17 O 2.598242 0.000000 18 H 2.876883 2.809161 0.000000 19 H 2.490652 4.849520 3.734484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0115195 0.6908313 0.5919261 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.644451926262 0.139360329211 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.534923869367 -0.645779305028 1.087752818255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.388333245431 1.147678509470 2.073681523291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.819436862304 3.834593170418 1.823251236709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.533737045767 4.555797700403 0.581757859187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.196633681744 2.806007677384 -0.267649471105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.174694744122 -1.665998980472 2.979077659449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.040853713801 -1.201396582619 -0.704608955086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.967414151044 -2.647193921546 1.298188940961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.686790133325 0.320420659181 2.941640295030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.573310583497 5.630670145336 2.460041700338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -0.907318894703 6.573021765748 0.384255022135 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -3.967524386763 3.337372209785 -1.165573630133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.131818747893 5.304153815465 3.748404065408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 7.242153399258 1.974503612474 -0.288466694185 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 6.249979149352 4.534927564991 -0.195994835598 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 9.644244758005 1.063670734232 0.536880642983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.849806964000 1.408237728124 4.233389049330 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 3.365862117807 7.594889282380 1.918491544080 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 337.3157748382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372775787213E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44364 -0.43622 -0.42760 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29052 -0.16772 0.37551 -0.14891 2 1PX 0.00532 0.08268 -0.03727 0.01593 -0.09564 3 1PY 0.00230 0.06408 -0.03367 0.06207 0.10130 4 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 5 2 C 1S 0.02046 0.31364 -0.15210 0.15299 -0.36894 6 1PX 0.01011 -0.00939 0.02581 -0.16208 -0.04616 7 1PY 0.00879 0.11236 -0.04603 0.01497 -0.01342 8 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 9 3 C 1S 0.06754 0.38700 -0.10575 -0.27094 -0.31979 10 1PX 0.02937 -0.04243 0.05032 -0.15110 -0.04399 11 1PY 0.00788 0.04432 0.00591 -0.07191 0.19087 12 1PZ -0.00165 -0.03436 0.01762 -0.06424 -0.00616 13 4 C 1S 0.04706 0.38669 -0.09357 -0.29621 0.27748 14 1PX 0.02076 -0.01406 0.05368 -0.17128 -0.05061 15 1PY -0.01161 -0.05885 0.02780 -0.02854 0.20611 16 1PZ 0.00198 -0.02347 0.01595 -0.07348 -0.03551 17 5 C 1S 0.01236 0.31342 -0.14618 0.12575 0.39191 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02509 19 1PY -0.00487 -0.10199 0.05329 -0.09074 0.00509 20 1PZ 0.00258 0.01686 0.00184 -0.06990 0.01299 21 6 C 1S 0.00693 0.28459 -0.16322 0.35599 0.19450 22 1PX 0.00476 0.10057 -0.04682 0.03779 0.05230 23 1PY -0.00079 -0.01981 0.01450 -0.06049 0.13277 24 1PZ 0.00206 0.05062 -0.02430 0.01930 0.02719 25 7 H 1S 0.03376 0.05444 -0.01880 -0.10070 -0.13834 26 8 H 1S 0.00148 0.08380 -0.05249 0.14490 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09255 0.17712 -0.02926 -0.29954 -0.30795 29 1PX 0.01509 -0.09348 0.01906 0.07321 0.10421 30 1PY 0.02792 0.04495 0.00933 -0.06393 0.01432 31 1PZ -0.02723 -0.03525 0.00455 0.01836 0.03989 32 11 C 1S 0.03905 0.20247 0.00430 -0.35193 0.29786 33 1PX 0.00704 -0.05694 0.03663 0.04904 -0.08987 34 1PY -0.02376 -0.08028 0.00039 0.08845 -0.01656 35 1PZ -0.00395 -0.02785 -0.00590 0.00472 -0.03657 36 12 H 1S 0.00349 0.09746 -0.04396 0.02714 0.18067 37 13 H 1S 0.00116 0.08090 -0.05032 0.13529 0.07826 38 14 H 1S 0.03052 0.07828 0.01721 -0.15474 0.09023 39 15 S 1S 0.62414 -0.03492 0.04112 0.03670 -0.00783 40 1PX 0.15310 -0.15545 -0.28736 0.00747 0.03911 41 1PY 0.12486 0.09511 0.32005 0.08973 0.01919 42 1PZ 0.11727 -0.01010 -0.05796 -0.04709 -0.01500 43 1D 0 -0.05503 0.00333 -0.01130 -0.01131 -0.00328 44 1D+1 0.02971 -0.01633 -0.02718 0.00321 0.00485 45 1D-1 -0.01119 0.00662 0.01356 0.00004 0.00207 46 1D+2 0.00549 -0.02475 -0.07264 -0.01773 0.00298 47 1D-2 -0.07476 0.00615 -0.00823 -0.01075 -0.00621 48 16 O 1S 0.40308 0.17185 0.59212 0.15135 0.03342 49 1PX 0.10529 -0.01917 0.04839 0.06493 -0.01661 50 1PY -0.21446 -0.04564 -0.17579 -0.05216 0.01444 51 1PZ 0.01648 0.01605 -0.00712 -0.04660 0.01548 52 17 O 1S 0.47643 -0.24380 -0.49721 -0.03434 0.04953 53 1PX -0.23623 0.07408 0.13664 0.01027 -0.00386 54 1PY 0.11696 -0.02565 -0.02510 0.01213 0.00986 55 1PZ -0.06841 0.03244 0.05110 -0.00948 -0.00914 56 18 H 1S 0.05523 0.06381 -0.00558 -0.13606 -0.09489 57 19 H 1S 0.00920 0.06774 0.00094 -0.12344 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30813 0.26580 0.10555 0.14551 -0.19168 2 1PX 0.08564 -0.18386 -0.14766 -0.00137 0.05206 3 1PY -0.16065 0.08735 0.17030 -0.11658 0.12761 4 1PZ 0.04253 -0.09415 -0.07204 -0.00372 0.02522 5 2 C 1S 0.26838 -0.20908 -0.29714 -0.04884 0.12723 6 1PX -0.17804 -0.11900 -0.02561 -0.16431 0.19331 7 1PY -0.03354 -0.05231 0.20081 -0.04609 0.03847 8 1PZ -0.08744 -0.06516 -0.00809 -0.09065 0.09382 9 3 C 1S -0.15301 -0.16662 0.20036 -0.16257 0.13009 10 1PX -0.14893 0.23832 -0.02322 0.05166 -0.10681 11 1PY 0.04238 -0.03086 0.31802 0.09759 -0.10786 12 1PZ -0.06096 0.10570 0.00153 0.00068 -0.07649 13 4 C 1S 0.10524 -0.20149 0.22706 0.14006 -0.15573 14 1PX 0.14441 0.18323 0.10347 -0.08952 0.12488 15 1PY 0.13547 0.11260 -0.28264 0.08277 -0.05999 16 1PZ 0.06289 0.08340 0.06119 -0.03758 0.06828 17 5 C 1S -0.29641 -0.17201 -0.28258 0.08106 -0.10915 18 1PX 0.14325 -0.15731 0.06828 0.15550 -0.19418 19 1PY 0.05007 -0.02313 -0.18797 0.05882 -0.06541 20 1PZ 0.07048 -0.08482 0.03761 0.08286 -0.10087 21 6 C 1S -0.25346 0.30961 0.09798 -0.16786 0.18864 22 1PX -0.03502 -0.12677 -0.06209 0.05794 -0.07495 23 1PY -0.20858 -0.13704 -0.22853 -0.06917 0.10486 24 1PZ -0.01928 -0.06664 -0.03098 0.02955 -0.03900 25 7 H 1S -0.14470 0.15785 -0.17707 0.06743 -0.15039 26 8 H 1S 0.15550 0.17759 0.05641 0.11274 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02162 0.06547 28 10 C 1S -0.32730 0.32713 -0.16772 0.10093 -0.24091 29 1PX 0.03946 0.09168 -0.07842 0.16438 -0.11434 30 1PY 0.00042 0.01059 0.15467 0.00913 0.03071 31 1PZ 0.01142 0.05288 -0.03179 0.01546 -0.11704 32 11 C 1S 0.37818 0.26306 -0.15396 -0.11666 0.20953 33 1PX -0.01657 0.09875 -0.03082 -0.14316 0.11429 34 1PY 0.00053 0.04047 -0.18316 -0.06429 0.09305 35 1PZ -0.00079 0.05373 0.00332 -0.01976 0.09777 36 12 H 1S -0.12272 -0.06709 -0.24896 0.04947 -0.06185 37 13 H 1S -0.12193 0.19835 0.04971 -0.12436 0.15270 38 14 H 1S 0.16101 0.18876 -0.07481 -0.11680 0.17100 39 15 S 1S -0.03709 0.01423 0.00771 0.41377 0.31717 40 1PX 0.04399 -0.04529 0.00504 -0.07478 -0.00702 41 1PY 0.01870 -0.04690 0.01638 -0.03761 -0.00535 42 1PZ -0.01791 0.06680 -0.02189 0.00020 -0.04350 43 1D 0 -0.00343 0.01118 -0.00361 0.00862 -0.00014 44 1D+1 0.00512 -0.00718 0.00104 -0.00661 -0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00528 0.00476 0.00185 -0.00833 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 48 16 O 1S 0.05050 -0.04624 -0.03645 -0.41130 -0.30369 49 1PX -0.03117 -0.04676 0.00915 0.08624 0.05612 50 1PY 0.03596 0.02004 -0.03574 -0.24647 -0.16222 51 1PZ 0.03217 0.06662 -0.02034 -0.03944 0.01669 52 17 O 1S 0.06761 -0.04552 0.01005 -0.41200 -0.29660 53 1PX 0.00663 -0.01565 0.00529 -0.19163 -0.15656 54 1PY 0.00848 -0.01254 0.00730 0.05146 0.06845 55 1PZ -0.00958 0.02529 -0.01152 -0.04639 -0.07760 56 18 H 1S -0.12883 0.21032 -0.07594 0.10792 -0.17714 57 19 H 1S 0.17363 0.12870 -0.17566 -0.08357 0.13060 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 1 1 C 1S -0.03271 -0.03112 -0.18268 -0.00433 -0.02843 2 1PX 0.27512 0.12706 0.10992 0.00958 -0.16935 3 1PY 0.18989 -0.27658 0.12772 -0.00343 -0.10032 4 1PZ 0.14156 0.06502 0.05643 0.09739 -0.02907 5 2 C 1S -0.00750 0.07970 0.17719 0.00429 0.00149 6 1PX -0.12533 -0.20475 0.06602 -0.09702 0.06599 7 1PY 0.25008 -0.18303 -0.20867 -0.02395 -0.07534 8 1PZ -0.05736 -0.09878 0.03367 0.08265 0.11053 9 3 C 1S -0.10300 -0.02734 -0.21072 -0.00376 0.03523 10 1PX -0.15027 0.07584 -0.14924 -0.06069 -0.17283 11 1PY 0.07298 0.27017 0.03601 0.01858 0.08679 12 1PZ -0.06405 0.05657 -0.06079 0.23580 0.05435 13 4 C 1S -0.09592 -0.01552 0.21245 0.01729 0.06745 14 1PX -0.11843 0.18837 0.11583 -0.07684 -0.14056 15 1PY -0.14139 -0.20248 0.13186 0.00399 -0.14873 16 1PZ -0.05573 0.10833 0.04895 0.23942 0.02296 17 5 C 1S -0.00207 0.07565 -0.17456 -0.00564 0.01409 18 1PX -0.00473 -0.25137 0.03368 -0.08443 0.05764 19 1PY -0.27971 0.06204 -0.22371 -0.04700 0.00860 20 1PZ -0.00074 -0.12398 0.01621 0.08634 0.08622 21 6 C 1S -0.04181 -0.02306 0.19245 0.01166 -0.01734 22 1PX 0.32495 0.00220 -0.13985 0.00294 -0.14068 23 1PY -0.04227 0.31661 0.03663 0.02910 0.02757 24 1PZ 0.16625 0.00456 -0.07114 0.09385 -0.02227 25 7 H 1S 0.07760 -0.20236 0.17715 0.01972 0.04171 26 8 H 1S -0.25365 0.03097 -0.21557 -0.02960 0.12441 27 9 H 1S -0.17875 0.11329 0.24420 0.01035 0.07227 28 10 C 1S 0.07090 -0.06152 0.02575 0.06333 -0.01161 29 1PX 0.25879 0.06934 0.28167 -0.06734 0.09050 30 1PY -0.00763 0.30597 -0.17534 0.00298 -0.04051 31 1PZ 0.12400 0.06832 0.11826 0.26274 0.15586 32 11 C 1S 0.05908 -0.05713 -0.02333 0.05247 -0.03553 33 1PX 0.23426 0.18044 -0.20852 -0.08212 0.13033 34 1PY 0.11906 -0.26768 -0.27728 0.01637 0.03451 35 1PZ 0.09843 0.13155 -0.07996 0.24754 0.06107 36 12 H 1S -0.17840 0.10808 -0.25042 -0.03115 0.00029 37 13 H 1S -0.25656 0.03837 0.20748 -0.01923 0.09054 38 14 H 1S 0.18784 0.15702 -0.12325 0.08713 0.08517 39 15 S 1S -0.00367 -0.03346 -0.02008 -0.07731 -0.01236 40 1PX -0.01565 -0.05014 -0.02917 0.20621 0.31386 41 1PY -0.03571 0.00330 -0.01845 0.30786 -0.12367 42 1PZ 0.10652 0.12515 0.02468 -0.27386 0.02542 43 1D 0 0.01296 0.00983 0.00223 -0.01956 0.00905 44 1D+1 -0.00111 -0.00387 0.00300 -0.01030 0.02041 45 1D-1 0.00620 0.01344 -0.00595 -0.00230 -0.00231 46 1D+2 0.00128 0.00340 -0.00628 -0.03313 0.04809 47 1D-2 0.00734 -0.00049 -0.00742 0.03782 0.02847 48 16 O 1S 0.01708 -0.02839 0.01994 -0.12502 0.22118 49 1PX -0.02630 -0.04995 -0.03865 0.42054 0.07946 50 1PY 0.04993 -0.03373 -0.02338 -0.08958 0.47008 51 1PZ 0.11500 0.14718 -0.01691 -0.27907 0.06477 52 17 O 1S -0.03594 0.03198 0.02076 0.06344 -0.31537 53 1PX -0.04655 0.01045 0.00237 0.27827 -0.38455 54 1PY -0.00607 -0.00697 -0.03695 0.20128 0.17782 55 1PZ 0.05935 0.09071 0.04092 -0.17397 -0.18972 56 18 H 1S 0.18724 0.13682 0.10469 0.11348 0.08608 57 19 H 1S 0.06893 -0.22914 -0.17243 -0.00519 -0.01017 16 17 18 19 20 O O O O O Eigenvalues -- -0.54016 -0.53153 -0.51863 -0.51313 -0.49682 1 1 C 1S -0.02333 0.02695 0.03760 -0.05883 0.00801 2 1PX -0.20276 0.22868 0.12232 0.10154 -0.11283 3 1PY 0.01522 0.07479 0.17693 -0.02853 0.30324 4 1PZ -0.07555 0.13373 0.05219 0.03694 0.10509 5 2 C 1S 0.02212 0.06663 0.00123 0.05273 0.06194 6 1PX 0.19059 -0.11527 -0.05715 -0.08151 0.08328 7 1PY -0.00732 0.43535 -0.00580 -0.11342 -0.10033 8 1PZ 0.12503 -0.02579 -0.03849 -0.04605 0.21003 9 3 C 1S 0.02185 0.05035 -0.03269 0.02935 -0.03622 10 1PX -0.19939 -0.19939 0.21613 0.09589 -0.00942 11 1PY -0.03162 -0.01136 -0.16552 0.11225 -0.15907 12 1PZ -0.06475 -0.05137 0.09517 0.05435 0.16801 13 4 C 1S 0.02500 -0.03892 -0.03188 -0.00672 -0.05850 14 1PX -0.20664 0.13900 0.14148 -0.08183 -0.13450 15 1PY -0.06149 0.03767 0.26101 -0.05185 0.17096 16 1PZ -0.04429 0.09126 0.04438 -0.11533 0.11269 17 5 C 1S 0.02198 -0.06572 -0.00336 -0.07175 0.04173 18 1PX 0.15975 -0.05998 -0.04436 0.07661 0.06094 19 1PY 0.09070 0.44761 -0.00640 -0.10645 0.13168 20 1PZ 0.11875 -0.02126 -0.03977 -0.00669 0.19121 21 6 C 1S -0.02293 -0.03167 0.03747 0.05232 0.02147 22 1PX -0.17126 -0.28855 0.16320 -0.09460 -0.01669 23 1PY -0.10719 -0.03481 -0.10623 0.05673 -0.30625 24 1PZ -0.05837 -0.13629 0.06918 -0.07940 0.14958 25 7 H 1S -0.00245 0.02397 -0.09965 -0.26710 -0.26881 26 8 H 1S 0.10220 -0.16881 -0.14372 -0.08173 -0.11735 27 9 H 1S 0.05573 -0.28769 -0.01029 0.08346 0.13061 28 10 C 1S -0.04925 0.01754 0.00551 0.03638 -0.03577 29 1PX 0.14357 0.15043 -0.23120 0.02175 -0.04184 30 1PY 0.00296 0.00566 0.08271 0.42871 0.35483 31 1PZ 0.06615 0.12164 -0.08405 0.12047 0.14590 32 11 C 1S -0.02893 -0.02075 -0.01282 -0.02967 -0.03298 33 1PX 0.12087 -0.11893 -0.16001 -0.17500 0.02617 34 1PY 0.07128 -0.04015 -0.19318 0.42924 -0.11923 35 1PZ 0.10502 -0.05699 -0.09976 -0.26521 0.13875 36 12 H 1S 0.04869 0.29746 -0.00164 -0.11615 0.09895 37 13 H 1S 0.09387 0.19808 -0.12674 0.12681 -0.08608 38 14 H 1S 0.11003 -0.09515 -0.11406 -0.27049 0.09147 39 15 S 1S -0.08458 -0.01276 -0.09969 -0.00935 0.04071 40 1PX -0.06224 0.02724 0.21426 0.00931 -0.10214 41 1PY 0.22112 -0.00729 0.14144 0.03311 -0.15848 42 1PZ 0.34431 0.01216 0.26342 0.04881 -0.04000 43 1D 0 0.02513 0.00339 0.01994 0.01324 -0.00743 44 1D+1 0.00730 0.00589 0.02282 0.00836 -0.00141 45 1D-1 0.03561 -0.00642 0.02988 -0.00828 -0.01531 46 1D+2 -0.04134 0.00033 0.02521 0.00631 -0.00600 47 1D-2 0.03911 0.00124 0.06343 0.01583 -0.05737 48 16 O 1S -0.16497 0.02510 0.01457 -0.00369 0.05783 49 1PX 0.19823 0.01104 0.20878 0.02404 -0.17660 50 1PY -0.20244 0.03684 0.17334 0.03483 -0.02641 51 1PZ 0.33144 -0.03092 0.28048 -0.05421 -0.05900 52 17 O 1S 0.08948 -0.02421 -0.14033 -0.00536 0.01104 53 1PX 0.13438 -0.03729 -0.13305 -0.00433 -0.10323 54 1PY 0.13583 0.01135 0.36551 0.06484 -0.26224 55 1PZ 0.40538 0.00888 0.15461 0.07289 -0.04528 56 18 H 1S 0.08142 0.12168 -0.09406 0.22147 0.17223 57 19 H 1S 0.00436 -0.01012 -0.11649 0.35520 -0.13457 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44364 -0.43622 -0.42760 1 1 C 1S 0.00769 0.02965 0.00484 0.01693 -0.00620 2 1PX -0.10783 -0.27338 0.09013 -0.02552 0.01663 3 1PY -0.15891 -0.04015 0.02188 0.30215 -0.04325 4 1PZ 0.29505 -0.12323 -0.25714 0.06160 0.02584 5 2 C 1S -0.04254 0.00916 0.00404 -0.02363 0.00197 6 1PX -0.21462 0.27133 0.14767 -0.06130 -0.02133 7 1PY 0.06235 0.09380 -0.01143 -0.31831 0.04174 8 1PZ 0.22214 0.18775 -0.20597 0.01903 -0.00888 9 3 C 1S 0.03789 0.05387 0.01220 0.00552 -0.01498 10 1PX -0.07121 -0.27057 0.02507 0.03310 0.02914 11 1PY 0.00978 -0.07312 0.01611 0.36168 -0.06461 12 1PZ 0.21222 -0.05713 -0.09263 0.02028 -0.01202 13 4 C 1S 0.01851 -0.06403 0.00569 0.01658 -0.00820 14 1PX -0.05921 0.29427 0.00110 0.14423 -0.08574 15 1PY 0.00135 0.02072 0.00606 -0.33076 0.04493 16 1PZ 0.28378 0.05596 0.14460 0.07581 -0.03818 17 5 C 1S -0.03160 -0.00259 -0.00446 -0.01522 0.01766 18 1PX -0.24002 -0.26192 -0.01327 -0.13281 0.06597 19 1PY -0.11462 -0.01806 0.01552 0.26986 -0.04029 20 1PZ 0.21780 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9 3 C 1S 1.08878 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87187 13 4 C 1S 1.08699 14 1PX 0.99500 15 1PY 0.97829 16 1PZ 1.08211 17 5 C 1S 1.10997 18 1PX 0.96137 19 1PY 1.05514 20 1PZ 0.94335 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06145 25 7 H 1S 0.82330 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08291 30 1PY 1.17448 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96667 34 1PY 1.06760 35 1PZ 0.91754 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85239 39 15 S 1S 1.88044 40 1PX 0.80198 41 1PY 0.82774 42 1PZ 0.81831 43 1D 0 0.07273 44 1D+1 0.05381 45 1D-1 0.04772 46 1D+2 0.09634 47 1D-2 0.20276 48 16 O 1S 1.88482 49 1PX 1.62243 50 1PY 1.50563 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49490 54 1PY 1.62564 55 1PZ 1.63782 56 18 H 1S 0.82140 57 19 H 1S 0.85223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142395 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069820 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823302 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543446 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852388 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801811 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638854 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633256 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821396 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852230 Mulliken charges: 1 1 C -0.055102 2 C -0.259790 3 C 0.204504 4 C -0.142395 5 C -0.069820 6 C -0.221103 7 H 0.176698 8 H 0.141278 9 H 0.160588 10 C -0.543446 11 C -0.089297 12 H 0.143331 13 H 0.154489 14 H 0.147612 15 S 1.198189 16 O -0.638854 17 O -0.633256 18 H 0.178604 19 H 0.147770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099202 3 C 0.204504 4 C -0.142395 5 C 0.073511 6 C -0.066614 10 C -0.188144 11 C 0.206085 15 S 1.198189 16 O -0.638854 17 O -0.633256 APT charges: 1 1 C -0.055102 2 C -0.259790 3 C 0.204504 4 C -0.142395 5 C -0.069820 6 C -0.221103 7 H 0.176698 8 H 0.141278 9 H 0.160588 10 C -0.543446 11 C -0.089297 12 H 0.143331 13 H 0.154489 14 H 0.147612 15 S 1.198189 16 O -0.638854 17 O -0.633256 18 H 0.178604 19 H 0.147770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099202 3 C 0.204504 4 C -0.142395 5 C 0.073511 6 C -0.066614 10 C -0.188144 11 C 0.206085 15 S 1.198189 16 O -0.638854 17 O -0.633256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8224 Y= 0.5563 Z= -0.3797 Tot= 2.9016 N-N= 3.373157748382D+02 E-N=-6.031482854943D+02 KE=-3.430468928764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168731 -0.903651 2 O -1.101678 -1.079918 3 O -1.080547 -0.892974 4 O -1.018459 -1.014051 5 O -0.992451 -1.003340 6 O -0.905697 -0.908857 7 O -0.848912 -0.859785 8 O -0.775905 -0.777240 9 O -0.747659 -0.660511 10 O -0.716776 -0.679309 11 O -0.636864 -0.621377 12 O -0.613542 -0.578999 13 O -0.593770 -0.609628 14 O -0.561388 -0.453705 15 O -0.544885 -0.420901 16 O -0.540161 -0.425636 17 O -0.531530 -0.525539 18 O -0.518628 -0.427082 19 O -0.513130 -0.530830 20 O -0.496817 -0.469472 21 O -0.481657 -0.445784 22 O -0.457812 -0.442664 23 O -0.443642 -0.332465 24 O -0.436223 -0.436656 25 O -0.427602 -0.277494 26 O -0.401422 -0.384018 27 O -0.380409 -0.366197 28 O -0.343871 -0.288743 29 O -0.312848 -0.335516 30 V -0.038846 -0.289047 31 V -0.013094 -0.178057 32 V 0.022840 -0.163741 33 V 0.030632 -0.238799 34 V 0.040725 -0.195616 35 V 0.088657 -0.205983 36 V 0.100925 -0.068773 37 V 0.138629 -0.214494 38 V 0.140100 -0.210252 39 V 0.156046 -0.225807 40 V 0.165476 -0.197079 41 V 0.179576 -0.216174 42 V 0.185497 -0.207831 43 V 0.189855 -0.214361 44 V 0.203137 -0.217406 45 V 0.205690 -0.238996 46 V 0.209837 -0.244520 47 V 0.210876 -0.255960 48 V 0.212351 -0.238416 49 V 0.219685 -0.221981 50 V 0.221216 -0.212588 51 V 0.222674 -0.224492 52 V 0.234439 -0.256051 53 V 0.279241 -0.063823 54 V 0.288639 -0.119637 55 V 0.294537 -0.095707 56 V 0.299875 -0.102750 57 V 0.331084 -0.035807 Total kinetic energy from orbitals=-3.430468928764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.267 -14.937 106.580 18.822 -1.840 37.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001589 0.000002302 -0.000000682 2 6 0.000001085 0.000000966 0.000002141 3 6 -0.000011969 0.000002721 0.000000094 4 6 -0.000008303 -0.000012846 -0.000007064 5 6 0.000002874 0.000001769 0.000002997 6 6 -0.000000849 -0.000003297 -0.000000580 7 1 -0.000000827 -0.000004894 0.000006281 8 1 -0.000000076 -0.000000095 -0.000000132 9 1 0.000000068 -0.000000238 -0.000000161 10 6 -0.000001574 -0.000002469 0.000011694 11 6 0.000006055 -0.000005824 -0.000011722 12 1 -0.000000104 0.000000179 -0.000000074 13 1 -0.000000169 -0.000000014 -0.000000055 14 1 0.000001108 0.000001040 0.000002885 15 16 0.000005797 0.000001102 -0.000019970 16 8 0.000003741 0.000016376 0.000007072 17 8 0.000001404 -0.000000442 0.000000357 18 1 0.000001010 0.000000202 0.000002448 19 1 0.000002317 0.000003461 0.000004471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019970 RMS 0.000005497 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 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765745 -1.139990 -0.433517 2 6 0 -1.613748 -1.555174 0.141543 3 6 0 -0.631866 -0.606462 0.667609 4 6 0 -0.934364 0.819851 0.535318 5 6 0 -2.181138 1.198739 -0.125616 6 6 0 -3.058656 0.272894 -0.575450 7 1 0 0.834878 -2.097214 1.157318 8 1 0 -3.505213 -1.848500 -0.807065 9 1 0 -1.384195 -2.614249 0.252636 10 6 0 0.573675 -1.046972 1.138063 11 6 0 -0.021337 1.772636 0.884523 12 1 0 -2.378712 2.266259 -0.230492 13 1 0 -3.995664 0.552234 -1.052083 14 1 0 0.820981 1.596410 1.543408 15 16 0 1.942620 -0.165759 -0.591527 16 8 0 1.423873 1.184330 -0.549109 17 8 0 3.208660 -0.652454 -0.149745 18 1 0 1.201734 -0.464278 1.803864 19 1 0 -0.135381 2.813831 0.607547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352837 0.000000 3 C 2.459792 1.463179 0.000000 4 C 2.851942 2.501472 1.464027 0.000000 5 C 2.430272 2.824419 2.507629 1.461108 0.000000 6 C 1.449891 2.437964 2.864921 2.458777 1.352618 7 H 4.051114 2.705805 2.147905 3.467906 4.648180 8 H 1.090109 2.136243 3.460267 3.940984 3.391639 9 H 2.133759 1.089347 2.183898 3.474953 3.913703 10 C 3.691916 2.456856 1.367005 2.474370 3.772147 11 C 4.213360 3.763259 2.465747 1.365051 2.452444 12 H 3.434173 3.914962 3.480026 2.182819 1.090703 13 H 2.181501 3.396974 3.951589 3.458759 2.137478 14 H 4.925518 4.222040 2.780366 2.168070 3.457818 15 S 4.810697 3.887882 2.899589 3.243185 4.368559 16 O 4.792570 4.148377 2.985532 2.621090 3.629830 17 O 6.000978 4.914812 3.926808 4.449904 5.698897 18 H 4.604710 3.446782 2.161800 2.796625 4.234659 19 H 4.861619 4.635832 3.456662 2.149314 2.707614 6 7 8 9 10 6 C 0.000000 7 H 4.876424 0.000000 8 H 2.180223 4.770436 0.000000 9 H 3.438770 2.451542 2.491597 0.000000 10 C 4.227529 1.082408 4.589477 2.659622 0.000000 11 C 3.688639 3.972816 5.302028 4.636963 2.892838 12 H 2.134203 5.594021 4.304960 5.004181 4.644031 13 H 1.087747 5.935922 2.462540 4.306818 5.313478 14 H 4.614416 3.713774 6.009000 4.925296 2.685690 15 S 5.020502 2.831266 5.705871 4.216090 2.375295 16 O 4.574328 3.745309 5.793142 4.791372 2.923712 17 O 6.349547 3.070926 6.851182 5.010475 2.959264 18 H 4.935127 1.794181 5.557731 3.703473 1.085026 19 H 4.049862 5.036071 5.924038 5.581178 3.961061 11 12 13 14 15 11 C 0.000000 12 H 2.654080 0.000000 13 H 4.586404 2.495481 0.000000 14 H 1.083828 3.719335 5.570183 0.000000 15 S 3.129413 4.971817 5.999237 2.986848 0.000000 16 O 2.118971 3.966326 5.479408 2.216284 1.446941 17 O 4.169371 6.304295 7.359876 3.691229 1.426499 18 H 2.710143 4.941055 6.016866 2.111693 2.525058 19 H 1.083424 2.456558 4.771894 1.809027 3.825418 16 17 18 19 16 O 0.000000 17 O 2.592051 0.000000 18 H 2.881620 2.807089 0.000000 19 H 2.534640 4.875576 3.736984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975711 0.6881735 0.5905067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9626128761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -3.582829 -2.291346 -0.817998 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387189182771E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079290 0.000011362 -0.000124536 2 6 0.000056876 -0.000052404 -0.000014146 3 6 -0.000398955 0.000075874 0.000135475 4 6 -0.000492470 -0.000084382 0.000202161 5 6 -0.000122121 0.000083246 0.000063104 6 6 -0.000090932 -0.000132908 -0.000125955 7 1 -0.000088738 -0.000038162 0.000162589 8 1 0.000001532 -0.000001368 -0.000015754 9 1 -0.000000471 -0.000007462 -0.000016684 10 6 -0.000568802 -0.000328628 0.001391224 11 6 -0.000913138 0.000619515 0.001392439 12 1 -0.000022713 0.000002505 -0.000011763 13 1 0.000001050 -0.000012100 -0.000024895 14 1 -0.000163162 0.000090724 -0.000069083 15 16 0.001742967 0.000019887 -0.001584536 16 8 0.001260674 0.000181925 -0.001498872 17 8 0.000162034 -0.000419184 -0.000114228 18 1 -0.000079808 -0.000061549 -0.000017054 19 1 -0.000204535 0.000053108 0.000270514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742967 RMS 0.000528684 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 = 0.000003285 at pt 18 Maximum DWI gradient std dev = 0.070731232 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.26911 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765611 -1.141092 -0.434605 2 6 0 -1.614625 -1.555910 0.140492 3 6 0 -0.632676 -0.607291 0.670714 4 6 0 -0.936603 0.822391 0.538743 5 6 0 -2.184198 1.199012 -0.125706 6 6 0 -3.059289 0.272946 -0.576680 7 1 0 0.825588 -2.100015 1.174166 8 1 0 -3.505004 -1.849008 -0.809280 9 1 0 -1.384230 -2.614950 0.250845 10 6 0 0.563339 -1.050249 1.152987 11 6 0 -0.036475 1.777682 0.899676 12 1 0 -2.381899 2.266494 -0.231181 13 1 0 -3.995813 0.550778 -1.055296 14 1 0 0.819840 1.599411 1.538850 15 16 0 1.949459 -0.164147 -0.598173 16 8 0 1.435803 1.182885 -0.561624 17 8 0 3.210077 -0.656176 -0.150801 18 1 0 1.201358 -0.461836 1.803398 19 1 0 -0.157750 2.821055 0.635190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460912 1.464663 0.000000 4 C 2.854460 2.504923 1.467577 0.000000 5 C 2.430956 2.825751 2.510824 1.462815 0.000000 6 C 1.451184 2.438464 2.866926 2.460052 1.351577 7 H 4.050233 2.705397 2.146676 3.471244 4.651027 8 H 1.090059 2.135768 3.461577 3.943377 3.391493 9 H 2.133147 1.089415 2.184449 3.478300 3.915105 10 C 3.689257 2.454459 1.363544 2.476673 3.774016 11 C 4.212806 3.765602 2.469004 1.361280 2.449282 12 H 3.435150 3.916328 3.483079 2.183368 1.090747 13 H 2.181989 3.396778 3.953597 3.460275 2.136889 14 H 4.925478 4.223515 2.780827 2.165425 3.457645 15 S 4.817993 3.896835 2.910991 3.255025 4.378190 16 O 4.803008 4.159216 3.000333 2.639901 3.646189 17 O 6.002044 4.916515 3.929888 4.456073 5.704433 18 H 4.605094 3.448481 2.160512 2.796331 4.235782 19 H 4.862510 4.639508 3.461268 2.147223 2.704898 6 7 8 9 10 6 C 0.000000 7 H 4.877363 0.000000 8 H 2.180700 4.769810 0.000000 9 H 3.439559 2.449689 2.491629 0.000000 10 C 4.226823 1.082234 4.586930 2.656158 0.000000 11 C 3.685277 3.981838 5.301331 4.640328 2.901921 12 H 2.133649 5.597264 4.304988 5.005616 4.646627 13 H 1.087815 5.936591 2.461786 4.306763 5.312785 14 H 4.613309 3.717362 6.009125 4.927243 2.689867 15 S 5.027829 2.855145 5.712660 4.223831 2.402721 16 O 4.586292 3.763344 5.802179 4.799609 2.947537 17 O 6.352133 3.086420 6.851916 5.010566 2.976638 18 H 4.935361 1.794649 5.558793 3.705616 1.084588 19 H 4.047272 5.047214 5.924532 5.585886 3.971785 11 12 13 14 15 11 C 0.000000 12 H 2.649300 0.000000 13 H 4.582965 2.495509 0.000000 14 H 1.083328 3.718755 5.569537 0.000000 15 S 3.155660 4.980297 6.005526 2.992164 0.000000 16 O 2.157959 3.982242 5.490513 2.228205 1.442107 17 O 4.191333 6.310203 7.362045 3.695379 1.425270 18 H 2.713740 4.941966 6.017318 2.112884 2.532946 19 H 1.083183 2.450505 4.768923 1.806847 3.856545 16 17 18 19 16 O 0.000000 17 O 2.588237 0.000000 18 H 2.890225 2.809201 0.000000 19 H 2.579802 4.904200 3.740221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830977 0.6852683 0.5889534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5795348305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000382 0.000089 0.000340 Rot= 1.000000 -0.000049 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422911282124E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044024 -0.000074213 -0.000187393 2 6 -0.000024101 -0.000081066 -0.000083811 3 6 -0.000354145 0.000023720 0.000339990 4 6 -0.000532777 0.000119502 0.000421623 5 6 -0.000332488 0.000066442 0.000061218 6 6 -0.000119401 -0.000099895 -0.000188704 7 1 -0.000125670 -0.000038290 0.000225265 8 1 0.000004207 -0.000005089 -0.000028227 9 1 0.000000395 -0.000007868 -0.000022876 10 6 -0.001166304 -0.000416714 0.002064328 11 6 -0.001747397 0.000801565 0.002080378 12 1 -0.000038528 0.000001808 -0.000009389 13 1 0.000000989 -0.000018427 -0.000038922 14 1 -0.000129114 0.000086820 -0.000062318 15 16 0.002646925 0.000342939 -0.002448228 16 8 0.002054119 -0.000004676 -0.002296934 17 8 0.000258157 -0.000715215 -0.000193180 18 1 -0.000066190 -0.000028728 -0.000001199 19 1 -0.000284653 0.000047387 0.000368380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646925 RMS 0.000819987 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 = 0.000002060 at pt 14 Maximum DWI gradient std dev = 0.038888898 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53822 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765499 -1.142151 -0.435905 2 6 0 -1.615440 -1.556498 0.139524 3 6 0 -0.633872 -0.607821 0.673864 4 6 0 -0.939288 0.824710 0.542357 5 6 0 -2.187429 1.199202 -0.125486 6 6 0 -3.060031 0.272804 -0.578019 7 1 0 0.815710 -2.102473 1.191890 8 1 0 -3.504525 -1.849657 -0.811937 9 1 0 -1.384082 -2.615480 0.248987 10 6 0 0.553212 -1.052998 1.167874 11 6 0 -0.051170 1.782503 0.914663 12 1 0 -2.385406 2.266611 -0.231558 13 1 0 -3.995909 0.549246 -1.058841 14 1 0 0.817584 1.602898 1.535745 15 16 0 1.956607 -0.162642 -0.604958 16 8 0 1.447482 1.181884 -0.574169 17 8 0 3.211638 -0.660358 -0.151866 18 1 0 1.199965 -0.459569 1.804274 19 1 0 -0.180718 2.827934 0.663453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461896 1.465941 0.000000 4 C 2.856675 2.507909 1.470619 0.000000 5 C 2.431555 2.826886 2.513530 1.464279 0.000000 6 C 1.452255 2.438865 2.868617 2.461178 1.350716 7 H 4.049321 2.704821 2.145605 3.474236 4.653534 8 H 1.090011 2.135383 3.462717 3.945478 3.391386 9 H 2.132625 1.089473 2.184955 3.481209 3.916299 10 C 3.686990 2.452359 1.360660 2.478834 3.775751 11 C 4.212507 3.767852 2.472079 1.358209 2.446580 12 H 3.435969 3.917488 3.485688 2.183868 1.090783 13 H 2.182379 3.396596 3.955296 3.461596 2.136398 14 H 4.925564 4.225023 2.781518 2.163098 3.457276 15 S 4.825589 3.905971 2.923038 3.267630 4.388342 16 O 4.813467 4.170082 3.015404 2.659112 3.662539 17 O 6.003247 4.918197 3.933514 4.462909 5.710392 18 H 4.605348 3.449805 2.159343 2.796107 4.236736 19 H 4.863256 4.642862 3.465526 2.145459 2.702236 6 7 8 9 10 6 C 0.000000 7 H 4.878104 0.000000 8 H 2.181086 4.769033 0.000000 9 H 3.440193 2.447719 2.491650 0.000000 10 C 4.226277 1.082072 4.584707 2.653075 0.000000 11 C 3.682464 3.990159 5.300886 4.643493 2.910233 12 H 2.133171 5.600200 4.304989 5.006833 4.649052 13 H 1.087877 5.937094 2.461129 4.306685 5.312244 14 H 4.612272 3.721292 6.009357 4.929279 2.694254 15 S 5.035574 2.879801 5.719512 4.231529 2.430059 16 O 4.598273 3.782208 5.811123 4.807838 2.971385 17 O 6.355016 3.102555 6.852515 5.010372 2.993845 18 H 4.935511 1.794937 5.559599 3.707313 1.084184 19 H 4.044798 5.057768 5.924891 5.590225 3.981799 11 12 13 14 15 11 C 0.000000 12 H 2.645154 0.000000 13 H 4.580023 2.495488 0.000000 14 H 1.082928 3.717932 5.568821 0.000000 15 S 3.181824 4.989366 6.012091 2.999519 0.000000 16 O 2.196206 3.998130 5.501422 2.241821 1.438021 17 O 4.213189 6.316676 7.364406 3.701602 1.424119 18 H 2.717284 4.942829 6.017661 2.114732 2.542650 19 H 1.082966 2.444745 4.765963 1.805051 3.888517 16 17 18 19 16 O 0.000000 17 O 2.585428 0.000000 18 H 2.900452 2.813117 0.000000 19 H 2.625304 4.933660 3.743719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9686727 0.6822676 0.5873552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1896565549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470573134527E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031511 -0.000112826 -0.000254023 2 6 -0.000059862 -0.000075876 -0.000105849 3 6 -0.000397751 0.000033128 0.000457468 4 6 -0.000626685 0.000190728 0.000555344 5 6 -0.000470896 0.000047553 0.000108663 6 6 -0.000154247 -0.000113728 -0.000238948 7 1 -0.000152175 -0.000034752 0.000273133 8 1 0.000009050 -0.000008880 -0.000040674 9 1 0.000002922 -0.000006243 -0.000027032 10 6 -0.001458017 -0.000391619 0.002445915 11 6 -0.002114023 0.000855139 0.002418331 12 1 -0.000051273 0.000000142 -0.000003964 13 1 0.000001289 -0.000022795 -0.000050514 14 1 -0.000128585 0.000088570 -0.000041822 15 16 0.003260085 0.000471348 -0.002991687 16 8 0.002433889 0.000012181 -0.002715982 17 8 0.000339123 -0.000963996 -0.000238360 18 1 -0.000072364 -0.000012352 0.000022795 19 1 -0.000328970 0.000044279 0.000427206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260085 RMS 0.000986568 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021710818 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.80735 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765394 -1.143191 -0.437475 2 6 0 -1.616225 -1.556939 0.138658 3 6 0 -0.635500 -0.608063 0.677143 4 6 0 -0.942459 0.826807 0.546155 5 6 0 -2.190911 1.199292 -0.124909 6 6 0 -3.060919 0.272459 -0.579479 7 1 0 0.805326 -2.104427 1.210637 8 1 0 -3.503712 -1.850478 -0.815173 9 1 0 -1.383762 -2.615833 0.247099 10 6 0 0.543230 -1.055102 1.182815 11 6 0 -0.065323 1.786941 0.929365 12 1 0 -2.389352 2.266595 -0.231463 13 1 0 -3.995997 0.547610 -1.062711 14 1 0 0.814198 1.606545 1.534232 15 16 0 1.964107 -0.161176 -0.611935 16 8 0 1.458958 1.181358 -0.586629 17 8 0 3.213320 -0.665079 -0.152979 18 1 0 1.197510 -0.457192 1.806517 19 1 0 -0.203709 2.834262 0.691905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467022 0.000000 4 C 2.858586 2.510430 1.473171 0.000000 5 C 2.432069 2.827816 2.515775 1.465505 0.000000 6 C 1.453122 2.439171 2.870030 2.462158 1.350025 7 H 4.048492 2.704218 2.144692 3.476841 4.655715 8 H 1.089965 2.135080 3.463704 3.947289 3.391314 9 H 2.132187 1.089521 2.185400 3.483669 3.917277 10 C 3.685118 2.450582 1.358290 2.480764 3.777296 11 C 4.212399 3.769886 2.474825 1.355756 2.444371 12 H 3.436640 3.918434 3.487867 2.184303 1.090810 13 H 2.182685 3.396429 3.956718 3.462729 2.136000 14 H 4.925664 4.226372 2.782214 2.161049 3.456774 15 S 4.833526 3.915396 2.935879 3.281068 4.399119 16 O 4.823995 4.181036 3.030825 2.678751 3.679001 17 O 6.004544 4.919855 3.937736 4.470460 5.716850 18 H 4.605508 3.450841 2.158280 2.795825 4.237422 19 H 4.863935 4.645851 3.469331 2.144031 2.699867 6 7 8 9 10 6 C 0.000000 7 H 4.878724 0.000000 8 H 2.181394 4.768249 0.000000 9 H 3.440685 2.445823 2.491661 0.000000 10 C 4.225871 1.081920 4.582828 2.650423 0.000000 11 C 3.680198 3.997485 5.300636 4.646308 2.917496 12 H 2.132767 5.602808 4.304975 5.007827 4.651225 13 H 1.087931 5.937518 2.460579 4.306593 5.311841 14 H 4.611300 3.725065 6.009581 4.931148 2.698386 15 S 5.043806 2.905299 5.726438 4.239281 2.457463 16 O 4.610362 3.801813 5.819997 4.816100 2.995204 17 O 6.358219 3.119231 6.852896 5.009857 3.010954 18 H 4.935543 1.795067 5.560215 3.708703 1.083782 19 H 4.042635 5.067335 5.925209 5.594096 3.990747 11 12 13 14 15 11 C 0.000000 12 H 2.641723 0.000000 13 H 4.577609 2.495434 0.000000 14 H 1.082573 3.716998 5.568073 0.000000 15 S 3.207702 4.999144 6.019005 3.008848 0.000000 16 O 2.233473 4.014147 5.512243 2.257111 1.434648 17 O 4.234781 6.323829 7.366986 3.709818 1.423057 18 H 2.720345 4.943477 6.017858 2.116620 2.554253 19 H 1.082783 2.439650 4.763287 1.803590 3.920724 16 17 18 19 16 O 0.000000 17 O 2.583635 0.000000 18 H 2.912104 2.818924 0.000000 19 H 2.670431 4.963396 3.746925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543588 0.6791600 0.5857110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7941168798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524150698146E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 6 -0.000017267 -0.000135063 -0.000313629 2 6 -0.000078825 -0.000057692 -0.000107270 3 6 -0.000442502 0.000056402 0.000536155 4 6 -0.000702990 0.000220672 0.000641725 5 6 -0.000570608 0.000024813 0.000165760 6 6 -0.000182507 -0.000132473 -0.000271503 7 1 -0.000165699 -0.000025757 0.000297934 8 1 0.000014897 -0.000012131 -0.000051874 9 1 0.000005729 -0.000003641 -0.000028405 10 6 -0.001586751 -0.000300765 0.002596743 11 6 -0.002240987 0.000823218 0.002520595 12 1 -0.000061416 -0.000001808 0.000004050 13 1 0.000001257 -0.000025626 -0.000057855 14 1 -0.000127519 0.000085315 -0.000015166 15 16 0.003612559 0.000542883 -0.003266797 16 8 0.002579726 0.000056267 -0.002873738 17 8 0.000383472 -0.001149795 -0.000267718 18 1 -0.000079472 0.000001515 0.000045918 19 1 -0.000341096 0.000033664 0.000445075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612559 RMS 0.001063037 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015045380 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.07651 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765253 -1.144232 -0.439336 2 6 0 -1.616987 -1.557243 0.137894 3 6 0 -0.637534 -0.608038 0.680603 4 6 0 -0.946103 0.828732 0.550164 5 6 0 -2.194681 1.199289 -0.123974 6 6 0 -3.061946 0.271930 -0.581047 7 1 0 0.794647 -2.105790 1.230075 8 1 0 -3.502523 -1.851471 -0.819037 9 1 0 -1.383275 -2.616016 0.245228 10 6 0 0.533383 -1.056533 1.197729 11 6 0 -0.078996 1.790982 0.943760 12 1 0 -2.393798 2.266458 -0.230810 13 1 0 -3.996108 0.545858 -1.066848 14 1 0 0.809804 1.610192 1.534222 15 16 0 1.971935 -0.159714 -0.619068 16 8 0 1.470295 1.181202 -0.598975 17 8 0 3.215078 -0.670332 -0.154154 18 1 0 1.194125 -0.454559 1.809930 19 1 0 -0.226337 2.839941 0.720046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463525 1.467941 0.000000 4 C 2.860246 2.512554 1.475309 0.000000 5 C 2.432508 2.828564 2.517634 1.466534 0.000000 6 C 1.453831 2.439398 2.871216 2.463019 1.349466 7 H 4.047767 2.703653 2.143904 3.479067 4.657583 8 H 1.089920 2.134839 3.464565 3.948858 3.391268 9 H 2.131816 1.089560 2.185785 3.485742 3.918066 10 C 3.683568 2.449092 1.356324 2.482427 3.778620 11 C 4.212412 3.771664 2.477199 1.353779 2.442597 12 H 3.437190 3.919193 3.489680 2.184673 1.090831 13 H 2.182929 3.396271 3.957914 3.463708 2.135678 14 H 4.925730 4.227492 2.782804 2.159227 3.456210 15 S 4.841749 3.925104 2.949486 3.295311 4.410522 16 O 4.834563 4.192060 3.046578 2.698839 3.695674 17 O 6.005853 4.921458 3.942501 4.478692 5.723800 18 H 4.605597 3.451661 2.157292 2.795429 4.237830 19 H 4.864556 4.648445 3.472636 2.142869 2.697868 6 7 8 9 10 6 C 0.000000 7 H 4.879245 0.000000 8 H 2.181646 4.767516 0.000000 9 H 3.441061 2.444094 2.491666 0.000000 10 C 4.225548 1.081779 4.581245 2.648174 0.000000 11 C 3.678389 4.003756 5.300514 4.648734 2.923671 12 H 2.132424 5.605080 4.304954 5.008625 4.653105 13 H 1.087978 5.937880 2.460127 4.306494 5.311521 14 H 4.610397 3.728439 6.009751 4.932742 2.702047 15 S 5.052497 2.931305 5.733386 4.247101 2.484848 16 O 4.622587 3.821811 5.828761 4.824356 3.018842 17 O 6.361692 3.136099 6.852979 5.008996 3.027908 18 H 4.935454 1.795099 5.560696 3.709876 1.083394 19 H 4.040818 5.075706 5.925498 5.597449 3.998483 11 12 13 14 15 11 C 0.000000 12 H 2.638939 0.000000 13 H 4.575657 2.495360 0.000000 14 H 1.082264 3.716058 5.567330 0.000000 15 S 3.233259 5.009659 6.026265 3.019896 0.000000 16 O 2.269838 4.030452 5.523054 2.273941 1.431818 17 O 4.256102 6.331674 7.369757 3.719777 1.422068 18 H 2.722782 4.943859 6.017907 2.118234 2.567479 19 H 1.082623 2.435344 4.760986 1.802429 3.952665 16 17 18 19 16 O 0.000000 17 O 2.582694 0.000000 18 H 2.924859 2.826381 0.000000 19 H 2.714736 4.992952 3.749572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9402394 0.6759589 0.5840283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3959185954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579677642060E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000297 -0.000146913 -0.000364787 2 6 -0.000086789 -0.000035958 -0.000096300 3 6 -0.000483748 0.000084221 0.000588445 4 6 -0.000762200 0.000226285 0.000693931 5 6 -0.000640878 0.000003551 0.000222437 6 6 -0.000203716 -0.000150763 -0.000289278 7 1 -0.000168465 -0.000014251 0.000304231 8 1 0.000021101 -0.000014651 -0.000061581 9 1 0.000008318 -0.000000880 -0.000027698 10 6 -0.001607401 -0.000183018 0.002594225 11 6 -0.002221706 0.000747036 0.002477097 12 1 -0.000069528 -0.000003628 0.000013208 13 1 0.000000842 -0.000027433 -0.000061511 14 1 -0.000126611 0.000078678 0.000011154 15 16 0.003773925 0.000576976 -0.003351688 16 8 0.002586162 0.000103490 -0.002863540 17 8 0.000397367 -0.001278206 -0.000287080 18 1 -0.000085461 0.000013458 0.000064543 19 1 -0.000331509 0.000022009 0.000434194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773925 RMS 0.001080207 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011736702 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.34566 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765039 -1.145288 -0.441506 2 6 0 -1.617728 -1.557427 0.137239 3 6 0 -0.639962 -0.607769 0.684291 4 6 0 -0.950218 0.830525 0.554408 5 6 0 -2.198773 1.199200 -0.122679 6 6 0 -3.063112 0.271232 -0.582713 7 1 0 0.783876 -2.106499 1.249886 8 1 0 -3.500915 -1.852633 -0.823582 9 1 0 -1.382627 -2.616043 0.243419 10 6 0 0.523674 -1.057281 1.212539 11 6 0 -0.092239 1.794635 0.957820 12 1 0 -2.398799 2.266213 -0.229533 13 1 0 -3.996268 0.543973 -1.071198 14 1 0 0.804493 1.613720 1.535628 15 16 0 1.980065 -0.158236 -0.626324 16 8 0 1.481561 1.181340 -0.611178 17 8 0 3.216873 -0.676102 -0.155406 18 1 0 1.189923 -0.451559 1.814338 19 1 0 -0.248302 2.844944 0.747458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464204 1.468721 0.000000 4 C 2.861688 2.514342 1.477097 0.000000 5 C 2.432886 2.829164 2.519173 1.467399 0.000000 6 C 1.454413 2.439562 2.872211 2.463772 1.349013 7 H 4.047164 2.703177 2.143223 3.480931 4.659161 8 H 1.089877 2.134647 3.465317 3.950222 3.391243 9 H 2.131503 1.089594 2.186112 3.487481 3.918699 10 C 3.682288 2.447860 1.354679 2.483808 3.779713 11 C 4.212496 3.773167 2.479186 1.352175 2.441210 12 H 3.437645 3.919798 3.491182 2.184983 1.090845 13 H 2.183126 3.396124 3.958920 3.464554 2.135416 14 H 4.925723 4.228336 2.783207 2.157591 3.455636 15 S 4.850201 3.935083 2.963838 3.310338 4.422554 16 O 4.845162 4.203161 3.062680 2.719413 3.712655 17 O 6.007101 4.922981 3.947776 4.487583 5.731235 18 H 4.605629 3.452319 2.156360 2.794882 4.237960 19 H 4.865137 4.650652 3.475430 2.141924 2.696284 6 7 8 9 10 6 C 0.000000 7 H 4.879687 0.000000 8 H 2.181856 4.766881 0.000000 9 H 3.441349 2.442611 2.491672 0.000000 10 C 4.225270 1.081647 4.579922 2.646303 0.000000 11 C 3.676967 4.008956 5.300475 4.650759 2.928763 12 H 2.132134 5.607024 4.304933 5.009263 4.654678 13 H 1.088019 5.938200 2.459758 4.306395 5.311247 14 H 4.609557 3.731234 6.009827 4.933984 2.705087 15 S 5.061618 2.957493 5.740299 4.254993 2.512126 16 O 4.634992 3.841902 5.837394 4.832600 3.042189 17 O 6.365394 3.152833 6.852690 5.007777 3.044650 18 H 4.935239 1.795079 5.561079 3.710902 1.083028 19 H 4.039369 5.082777 5.925782 5.600280 4.004948 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.574114 2.495279 0.000000 14 H 1.081999 3.715188 5.566616 0.000000 15 S 3.258476 5.020941 6.033869 3.032464 0.000000 16 O 2.305370 4.047196 5.533938 2.292194 1.429406 17 O 4.277153 6.340228 7.372697 3.731281 1.421141 18 H 2.724509 4.943948 6.017806 2.119343 2.582092 19 H 1.082477 2.431888 4.759121 1.801528 3.983967 16 17 18 19 16 O 0.000000 17 O 2.582465 0.000000 18 H 2.938459 2.835285 0.000000 19 H 2.757879 5.021989 3.751487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263671 0.6726762 0.5823113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9971137433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000054 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634640097508E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021045 -0.000152484 -0.000406213 2 6 -0.000088285 -0.000015726 -0.000078712 3 6 -0.000516898 0.000109950 0.000622424 4 6 -0.000803539 0.000219811 0.000721794 5 6 -0.000688749 -0.000014256 0.000272606 6 6 -0.000217766 -0.000165327 -0.000294954 7 1 -0.000163104 -0.000002412 0.000296567 8 1 0.000027206 -0.000016360 -0.000069603 9 1 0.000010446 0.000001608 -0.000025563 10 6 -0.001560422 -0.000062667 0.002492797 11 6 -0.002120978 0.000653740 0.002346987 12 1 -0.000075881 -0.000005172 0.000022379 13 1 0.000000112 -0.000028505 -0.000062225 14 1 -0.000124413 0.000069983 0.000034151 15 16 0.003795892 0.000585731 -0.003306021 16 8 0.002515017 0.000142391 -0.002749282 17 8 0.000388210 -0.001356085 -0.000299590 18 1 -0.000089172 0.000023623 0.000077783 19 1 -0.000308721 0.000012154 0.000404675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795892 RMS 0.001059420 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= -0.0000080992 Current lowest Hessian eigenvalue = 0.0000446984 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009878270 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.61483 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764718 -1.146371 -0.443998 2 6 0 -1.618452 -1.557507 0.136700 3 6 0 -0.642774 -0.607277 0.688245 4 6 0 -0.954799 0.832219 0.558905 5 6 0 -2.203211 1.199037 -0.121025 6 6 0 -3.064410 0.270378 -0.584462 7 1 0 0.773199 -2.106527 1.269766 8 1 0 -3.498851 -1.853959 -0.828849 9 1 0 -1.381827 -2.615929 0.241708 10 6 0 0.514114 -1.057360 1.227171 11 6 0 -0.105101 1.797931 0.971520 12 1 0 -2.404403 2.265869 -0.227584 13 1 0 -3.996503 0.541940 -1.075707 14 1 0 0.798354 1.617062 1.538342 15 16 0 1.988468 -0.156737 -0.633673 16 8 0 1.492824 1.181719 -0.623211 17 8 0 3.218673 -0.682370 -0.156748 18 1 0 1.185007 -0.448132 1.819586 19 1 0 -0.269404 2.849299 0.773805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862943 2.515846 1.478592 0.000000 5 C 2.433216 2.829647 2.520447 1.468126 0.000000 6 C 1.454896 2.439679 2.873044 2.464430 1.348646 7 H 4.046696 2.702823 2.142638 3.482460 4.660480 8 H 1.089835 2.134495 3.465972 3.951406 3.391236 9 H 2.131240 1.089621 2.186385 3.488938 3.919211 10 C 3.681232 2.446857 1.353294 2.484913 3.780584 11 C 4.212620 3.774403 2.480798 1.350865 2.440162 12 H 3.438029 3.920284 3.492427 2.185239 1.090854 13 H 2.183287 3.395989 3.959763 3.465283 2.135203 14 H 4.925619 4.228881 2.783379 2.156112 3.455088 15 S 4.858820 3.945314 2.978907 3.326123 4.435212 16 O 4.855799 4.214364 3.079156 2.740512 3.730036 17 O 6.008226 4.924404 3.953534 4.497111 5.739146 18 H 4.605614 3.452854 2.155468 2.794170 4.237825 19 H 4.865698 4.652502 3.477735 2.141159 2.695124 6 7 8 9 10 6 C 0.000000 7 H 4.880070 0.000000 8 H 2.182033 4.766380 0.000000 9 H 3.441571 2.441419 2.491682 0.000000 10 C 4.225013 1.081522 4.578828 2.644781 0.000000 11 C 3.675868 4.013122 5.300487 4.652398 2.932826 12 H 2.131890 5.608659 4.304917 5.009775 4.655954 13 H 1.088055 5.938491 2.459457 4.306304 5.310995 14 H 4.608775 3.733347 6.009788 4.934842 2.707426 15 S 5.071136 2.983562 5.747114 4.262957 2.539209 16 O 4.647626 3.861837 5.845891 4.840850 3.065169 17 O 6.369286 3.169150 6.851968 5.006198 3.061126 18 H 4.934901 1.795038 5.561392 3.711830 1.082688 19 H 4.038290 5.088537 5.926083 5.602618 4.010165 11 12 13 14 15 11 C 0.000000 12 H 2.635072 0.000000 13 H 4.572926 2.495200 0.000000 14 H 1.081773 3.714445 5.565949 0.000000 15 S 3.283352 5.033015 6.041806 3.046372 0.000000 16 O 2.340139 4.064515 5.544978 2.311736 1.427318 17 O 4.297948 6.349498 7.375784 3.744151 1.420265 18 H 2.725508 4.943741 6.017559 2.119817 2.597873 19 H 1.082341 2.429278 4.757716 1.800842 4.014378 16 17 18 19 16 O 0.000000 17 O 2.582822 0.000000 18 H 2.952698 2.845446 0.000000 19 H 2.799629 5.050277 3.752602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9127736 0.6693239 0.5805621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5991409903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687513654714E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043373 -0.000154018 -0.000437174 2 6 -0.000086101 0.000000978 -0.000058254 3 6 -0.000540270 0.000130747 0.000642021 4 6 -0.000827981 0.000207775 0.000731782 5 6 -0.000718785 -0.000028277 0.000313633 6 6 -0.000225295 -0.000175268 -0.000291222 7 1 -0.000152259 0.000008239 0.000279292 8 1 0.000032868 -0.000017261 -0.000075774 9 1 0.000012038 0.000003658 -0.000022569 10 6 -0.001473041 0.000045741 0.002332010 11 6 -0.001979463 0.000560544 0.002169895 12 1 -0.000080617 -0.000006451 0.000030764 13 1 -0.000000775 -0.000029018 -0.000060784 14 1 -0.000120734 0.000060708 0.000052394 15 16 0.003718864 0.000574812 -0.003175333 16 8 0.002404655 0.000171171 -0.002574837 17 8 0.000363463 -0.001391308 -0.000306824 18 1 -0.000090435 0.000031849 0.000086019 19 1 -0.000279504 0.000005380 0.000364963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718864 RMS 0.001015345 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008538186 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.88399 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764264 -1.147487 -0.446815 2 6 0 -1.619160 -1.557499 0.136284 3 6 0 -0.645956 -0.606581 0.692487 4 6 0 -0.959838 0.833842 0.563667 5 6 0 -2.208011 1.198808 -0.119015 6 6 0 -3.065835 0.269377 -0.586279 7 1 0 0.762771 -2.105878 1.289435 8 1 0 -3.496304 -1.855439 -0.834856 9 1 0 -1.380884 -2.615689 0.240128 10 6 0 0.504719 -1.056805 1.241555 11 6 0 -0.117633 1.800917 0.984832 12 1 0 -2.410643 2.265434 -0.224939 13 1 0 -3.996828 0.539750 -1.080329 14 1 0 0.791471 1.620200 1.542231 15 16 0 1.997108 -0.155221 -0.641084 16 8 0 1.504156 1.182303 -0.635045 17 8 0 3.220452 -0.689105 -0.158187 18 1 0 1.179475 -0.444260 1.825535 19 1 0 -0.289540 2.853077 0.798846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864034 2.517116 1.479843 0.000000 5 C 2.433510 2.830044 2.521504 1.468738 0.000000 6 C 1.455300 2.439762 2.873736 2.464999 1.348347 7 H 4.046363 2.702605 2.142137 3.483687 4.661569 8 H 1.089796 2.134374 3.466541 3.952437 3.391246 9 H 2.131020 1.089645 2.186610 3.490161 3.919631 10 C 3.680362 2.446054 1.352121 2.485760 3.781249 11 C 4.212761 3.775391 2.482064 1.349787 2.439405 12 H 3.438358 3.920681 3.493460 2.185450 1.090858 13 H 2.183420 3.395865 3.960466 3.465908 2.135029 14 H 4.925408 4.229137 2.783310 2.154769 3.454591 15 S 4.867545 3.955765 2.994649 3.342633 4.448480 16 O 4.866494 4.225703 3.096034 2.762173 3.747899 17 O 6.009179 4.925714 3.959743 4.507245 5.747517 18 H 4.605560 3.453293 2.154610 2.793298 4.237453 19 H 4.866255 4.654036 3.479594 2.140541 2.694365 6 7 8 9 10 6 C 0.000000 7 H 4.880406 0.000000 8 H 2.182186 4.766031 0.000000 9 H 3.441746 2.440535 2.491700 0.000000 10 C 4.224759 1.081405 4.577934 2.643573 0.000000 11 C 3.675038 4.016334 5.300530 4.653687 2.935950 12 H 2.131687 5.610014 4.304910 5.010195 4.656953 13 H 1.088087 5.938763 2.459209 4.306223 5.310749 14 H 4.608046 3.734754 6.009628 4.935317 2.709057 15 S 5.081011 3.009245 5.753769 4.270980 2.566010 16 O 4.660540 3.881418 5.854263 4.849137 3.087734 17 O 6.373331 3.184815 6.850768 5.004265 3.077285 18 H 4.934449 1.794999 5.561656 3.712689 1.082377 19 H 4.037560 5.093061 5.926418 5.604516 4.014226 11 12 13 14 15 11 C 0.000000 12 H 2.633860 0.000000 13 H 4.572044 2.495127 0.000000 14 H 1.081583 3.713859 5.565339 0.000000 15 S 3.307901 5.045891 6.050056 3.061461 0.000000 16 O 2.374213 4.082525 5.556256 2.332425 1.425485 17 O 4.318508 6.359480 7.378994 3.758226 1.419434 18 H 2.725819 4.943261 6.017178 2.119623 2.614627 19 H 1.082212 2.427454 4.756759 1.800332 4.043762 16 17 18 19 16 O 0.000000 17 O 2.583647 0.000000 18 H 2.967419 2.856691 0.000000 19 H 2.839872 5.077697 3.752936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994754 0.6659142 0.5787817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2029587365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000064 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737444843605E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065319 -0.000152746 -0.000457230 2 6 -0.000081904 0.000013839 -0.000037625 3 6 -0.000553282 0.000145898 0.000649104 4 6 -0.000837134 0.000193687 0.000728213 5 6 -0.000734304 -0.000039029 0.000344755 6 6 -0.000227307 -0.000180784 -0.000280547 7 1 -0.000138261 0.000016861 0.000256208 8 1 0.000037828 -0.000017429 -0.000079962 9 1 0.000013117 0.000005250 -0.000019187 10 6 -0.001363845 0.000134816 0.002140132 11 6 -0.001822670 0.000477265 0.001972369 12 1 -0.000083838 -0.000007550 0.000037872 13 1 -0.000001678 -0.000029087 -0.000057905 14 1 -0.000115832 0.000052060 0.000065461 15 16 0.003574234 0.000548128 -0.002993512 16 8 0.002278412 0.000191110 -0.002370054 17 8 0.000329372 -0.001391941 -0.000309619 18 1 -0.000089547 0.000037967 0.000090078 19 1 -0.000248679 0.000001686 0.000321447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574234 RMS 0.000958037 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007512673 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.15316 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763658 -1.148641 -0.449948 2 6 0 -1.619853 -1.557415 0.135993 3 6 0 -0.649487 -0.605701 0.697020 4 6 0 -0.965318 0.835416 0.568694 5 6 0 -2.213180 1.198519 -0.116655 6 6 0 -3.067381 0.268238 -0.588147 7 1 0 0.752714 -2.104587 1.308656 8 1 0 -3.493264 -1.857062 -0.841595 9 1 0 -1.379809 -2.615337 0.238701 10 6 0 0.495510 -1.055666 1.255626 11 6 0 -0.129887 1.803657 0.997737 12 1 0 -2.417536 2.264913 -0.221589 13 1 0 -3.997254 0.537396 -1.085022 14 1 0 0.783927 1.623162 1.547144 15 16 0 2.005945 -0.153702 -0.648530 16 8 0 1.515626 1.183069 -0.646652 17 8 0 3.222185 -0.696270 -0.159727 18 1 0 1.173420 -0.439960 1.832062 19 1 0 -0.308705 2.856375 0.822437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864985 2.518192 1.480891 0.000000 5 C 2.433776 2.830378 2.522383 1.469254 0.000000 6 C 1.455642 2.439821 2.874306 2.465490 1.348104 7 H 4.046158 2.702519 2.141710 3.484652 4.662462 8 H 1.089758 2.134276 3.467031 3.953335 3.391272 9 H 2.130838 1.089664 2.186793 3.491188 3.919985 10 C 3.679647 2.445422 1.351120 2.486380 3.781734 11 C 4.212909 3.776163 2.483027 1.348894 2.438888 12 H 3.438648 3.921015 3.494319 2.185622 1.090857 13 H 2.183529 3.395755 3.961047 3.466444 2.134886 14 H 4.925102 4.229134 2.783023 2.153547 3.454157 15 S 4.876315 3.966396 3.011001 3.359820 4.462332 16 O 4.877277 4.237217 3.113336 2.784422 3.766315 17 O 6.009923 4.926900 3.966366 4.517946 5.756325 18 H 4.605473 3.453654 2.153782 2.792290 4.236883 19 H 4.866817 4.655304 3.481067 2.140047 2.693958 6 7 8 9 10 6 C 0.000000 7 H 4.880706 0.000000 8 H 2.182318 4.765834 0.000000 9 H 3.441886 2.439944 2.491728 0.000000 10 C 4.224501 1.081295 4.577214 2.642637 0.000000 11 C 3.674427 4.018710 5.300595 4.654670 2.938258 12 H 2.131519 5.611120 4.304913 5.010547 4.657708 13 H 1.088116 5.939021 2.459002 4.306156 5.310500 14 H 4.607370 3.735500 6.009359 4.935449 2.710035 15 S 5.091200 3.034323 5.760209 4.279037 2.592444 16 O 4.673787 3.900505 5.862539 4.857497 3.109860 17 O 6.377496 3.199655 6.849060 5.001991 3.093080 18 H 4.933898 1.794973 5.561884 3.713495 1.082097 19 H 4.037139 5.096485 5.926795 5.606036 4.017272 11 12 13 14 15 11 C 0.000000 12 H 2.633031 0.000000 13 H 4.571415 2.495064 0.000000 14 H 1.081426 3.713439 5.564790 0.000000 15 S 3.332150 5.059561 6.058592 3.077589 0.000000 16 O 2.407666 4.101320 5.567846 2.354103 1.423858 17 O 4.338864 6.370155 7.382303 3.773363 1.418643 18 H 2.725533 4.942549 6.016683 2.118810 2.632181 19 H 1.082090 2.426312 4.756203 1.799960 4.072088 16 17 18 19 16 O 0.000000 17 O 2.584831 0.000000 18 H 2.982507 2.868860 0.000000 19 H 2.878603 5.104225 3.752580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864784 0.6624592 0.5769702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091721234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784027548411E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085096 -0.000149449 -0.000466422 2 6 -0.000076522 0.000023371 -0.000018779 3 6 -0.000556049 0.000155792 0.000644722 4 6 -0.000832956 0.000179415 0.000714058 5 6 -0.000737926 -0.000047281 0.000366152 6 6 -0.000225024 -0.000182491 -0.000264967 7 1 -0.000122968 0.000023170 0.000230383 8 1 0.000041887 -0.000016983 -0.000082086 9 1 0.000013770 0.000006438 -0.000015788 10 6 -0.001245570 0.000202234 0.001936947 11 6 -0.001666151 0.000408301 0.001771998 12 1 -0.000085657 -0.000008556 0.000043457 13 1 -0.000002499 -0.000028800 -0.000054152 14 1 -0.000110147 0.000044770 0.000073662 15 16 0.003386431 0.000509296 -0.002785148 16 8 0.002149814 0.000204155 -0.002154951 17 8 0.000290686 -0.001365796 -0.000308544 18 1 -0.000086911 0.000041994 0.000090930 19 1 -0.000219302 0.000000419 0.000278528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386431 RMS 0.000894341 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006710022 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.42233 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762892 -1.149834 -0.453375 2 6 0 -1.620527 -1.557267 0.135826 3 6 0 -0.653335 -0.604653 0.701830 4 6 0 -0.971215 0.836960 0.573976 5 6 0 -2.218718 1.198172 -0.113957 6 6 0 -3.069042 0.266970 -0.590048 7 1 0 0.743112 -2.102710 1.327243 8 1 0 -3.489738 -1.858816 -0.849019 9 1 0 -1.378609 -2.614884 0.237438 10 6 0 0.486503 -1.054008 1.269333 11 6 0 -0.141920 1.806220 1.010221 12 1 0 -2.425085 2.264306 -0.217552 13 1 0 -3.997791 0.534874 -1.089751 14 1 0 0.775800 1.626009 1.552918 15 16 0 2.014937 -0.152197 -0.655986 16 8 0 1.527298 1.184000 -0.658006 17 8 0 3.223854 -0.703821 -0.161369 18 1 0 1.166929 -0.435280 1.839061 19 1 0 -0.326965 2.859299 0.844528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466161 1.470814 0.000000 4 C 2.865817 2.519108 1.481771 0.000000 5 C 2.434022 2.830666 2.523115 1.469690 0.000000 6 C 1.455932 2.439862 2.874772 2.465911 1.347906 7 H 4.046065 2.702549 2.141350 3.485397 4.663188 8 H 1.089722 2.134198 3.467453 3.954122 3.391309 9 H 2.130689 1.089680 2.186941 3.492057 3.920288 10 C 3.679059 2.444930 1.350263 2.486810 3.782067 11 C 4.213059 3.776757 2.483740 1.348149 2.438563 12 H 3.438906 3.921302 3.495037 2.185765 1.090853 13 H 2.183619 3.395656 3.961524 3.466901 2.134769 14 H 4.924719 4.228922 2.782559 2.152437 3.453789 15 S 4.885078 3.977158 3.027881 3.377624 4.476732 16 O 4.888188 4.248943 3.131069 2.807273 3.785343 17 O 6.010435 4.927953 3.973354 4.529166 5.765537 18 H 4.605360 3.453950 2.152985 2.791181 4.236160 19 H 4.867385 4.656352 3.482218 2.139652 2.693839 6 7 8 9 10 6 C 0.000000 7 H 4.880973 0.000000 8 H 2.182433 4.765775 0.000000 9 H 3.442002 2.439610 2.491765 0.000000 10 C 4.224237 1.081193 4.576639 2.641929 0.000000 11 C 3.673989 4.020388 5.300674 4.655401 2.939891 12 H 2.131381 5.612013 4.304923 5.010850 4.658259 13 H 1.088141 5.939265 2.458825 4.306103 5.310247 14 H 4.606745 3.735685 6.009003 4.935296 2.710462 15 S 5.101656 3.058634 5.766390 4.287096 2.618440 16 O 4.687419 3.919008 5.870763 4.865967 3.131544 17 O 6.381750 3.213555 6.846838 4.999387 3.108476 18 H 4.933272 1.794966 5.562083 3.714248 1.081848 19 H 4.036975 5.098981 5.927212 5.607245 4.019473 11 12 13 14 15 11 C 0.000000 12 H 2.632510 0.000000 13 H 4.570989 2.495009 0.000000 14 H 1.081298 3.713172 5.564301 0.000000 15 S 3.356140 5.074003 6.067382 3.094630 0.000000 16 O 2.440579 4.120969 5.579818 2.376617 1.422399 17 O 4.359055 6.381492 7.385690 3.789440 1.417891 18 H 2.724772 4.941658 6.016101 2.117492 2.650380 19 H 1.081975 2.425724 4.755980 1.799697 4.099409 16 17 18 19 16 O 0.000000 17 O 2.586275 0.000000 18 H 2.997879 2.881800 0.000000 19 H 2.915909 5.129909 3.751674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737820 0.6589710 0.5751272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4181315086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827146041695E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101398 -0.000144667 -0.000465243 2 6 -0.000070276 0.000030335 -0.000003085 3 6 -0.000549266 0.000161297 0.000629927 4 6 -0.000817631 0.000165925 0.000691520 5 6 -0.000731867 -0.000053715 0.000378406 6 6 -0.000219735 -0.000181167 -0.000246045 7 1 -0.000107731 0.000027286 0.000204098 8 1 0.000044924 -0.000016068 -0.000082186 9 1 0.000014121 0.000007305 -0.000012662 10 6 -0.001126715 0.000249046 0.001735785 11 6 -0.001518757 0.000354262 0.001580070 12 1 -0.000086204 -0.000009528 0.000047436 13 1 -0.000003203 -0.000028235 -0.000049926 14 1 -0.000104115 0.000039114 0.000077754 15 16 0.003174305 0.000462048 -0.002567531 16 8 0.002026028 0.000212052 -0.001942595 17 8 0.000250775 -0.001320145 -0.000304088 18 1 -0.000083053 0.000044125 0.000089470 19 1 -0.000192999 0.000000730 0.000238896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174305 RMS 0.000828849 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006094891 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.69150 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761969 -1.151066 -0.457057 2 6 0 -1.621175 -1.557061 0.135772 3 6 0 -0.657462 -0.603452 0.706884 4 6 0 -0.977496 0.838489 0.579493 5 6 0 -2.224613 1.197769 -0.110942 6 6 0 -3.070814 0.265579 -0.591961 7 1 0 0.734012 -2.100319 1.345063 8 1 0 -3.485752 -1.860688 -0.857050 9 1 0 -1.377285 -2.614339 0.236335 10 6 0 0.477714 -1.051899 1.282635 11 6 0 -0.153790 1.808675 1.022285 12 1 0 -2.433274 2.263610 -0.212864 13 1 0 -3.998444 0.532187 -1.094480 14 1 0 0.767156 1.628821 1.559400 15 16 0 2.024044 -0.150728 -0.663432 16 8 0 1.539232 1.185086 -0.669089 17 8 0 3.225444 -0.711714 -0.163106 18 1 0 1.160082 -0.430277 1.846442 19 1 0 -0.344442 2.861954 0.865145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466493 1.471150 0.000000 4 C 2.866550 2.519895 1.482513 0.000000 5 C 2.434249 2.830917 2.523727 1.470062 0.000000 6 C 1.456182 2.439890 2.875148 2.466274 1.347743 7 H 4.046060 2.702669 2.141047 3.485964 4.663775 8 H 1.089688 2.134135 3.467817 3.954814 3.391357 9 H 2.130566 1.089694 2.187059 3.492794 3.920553 10 C 3.678575 2.444549 1.349526 2.487089 3.782279 11 C 4.213208 3.777208 2.484255 1.347523 2.438385 12 H 3.439140 3.921553 3.495639 2.185884 1.090846 13 H 2.183694 3.395568 3.961912 3.467294 2.134671 14 H 4.924286 4.228556 2.781971 2.151431 3.453481 15 S 4.893790 3.987997 3.045193 3.395976 4.491634 16 O 4.899275 4.260909 3.149228 2.830726 3.805026 17 O 6.010703 4.928860 3.980649 4.540847 5.775117 18 H 4.605229 3.454190 2.152220 2.790012 4.235334 19 H 4.867955 4.657223 3.483112 2.139338 2.693938 6 7 8 9 10 6 C 0.000000 7 H 4.881212 0.000000 8 H 2.182534 4.765830 0.000000 9 H 3.442098 2.439482 2.491810 0.000000 10 C 4.223968 1.081097 4.576184 2.641399 0.000000 11 C 3.673685 4.021518 5.300764 4.655933 2.940997 12 H 2.131267 5.612728 4.304941 5.011116 4.658645 13 H 1.088165 5.939494 2.458673 4.306062 5.309990 14 H 4.606169 3.735441 6.008588 4.934930 2.710467 15 S 5.112337 3.082067 5.772287 4.295114 2.643941 16 O 4.701485 3.936886 5.878991 4.874577 3.152800 17 O 6.386069 3.226458 6.844111 4.996464 3.123446 18 H 4.932596 1.794981 5.562259 3.714943 1.081627 19 H 4.037007 5.100738 5.927658 5.608204 4.021005 11 12 13 14 15 11 C 0.000000 12 H 2.632225 0.000000 13 H 4.570720 2.494960 0.000000 14 H 1.081195 3.713036 5.563868 0.000000 15 S 3.379920 5.089177 6.076391 3.112481 0.000000 16 O 2.473041 4.141517 5.592234 2.399826 1.421082 17 O 4.379125 6.393444 7.389134 3.806351 1.417178 18 H 2.723674 4.940646 6.015459 2.115814 2.669090 19 H 1.081868 2.425560 4.756014 1.799516 4.125836 16 17 18 19 16 O 0.000000 17 O 2.587891 0.000000 18 H 3.013478 2.895377 0.000000 19 H 2.951946 5.154851 3.750376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613817 0.6554606 0.5732527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0300169651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866865304840E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113472 -0.000138824 -0.000454702 2 6 -0.000063216 0.000035431 0.000008647 3 6 -0.000534176 0.000163384 0.000606114 4 6 -0.000793479 0.000153654 0.000662428 5 6 -0.000718025 -0.000058792 0.000382285 6 6 -0.000212677 -0.000177593 -0.000224911 7 1 -0.000093418 0.000029577 0.000178904 8 1 0.000046889 -0.000014841 -0.000080432 9 1 0.000014297 0.000007931 -0.000010013 10 6 -0.001012721 0.000278275 0.001545080 11 6 -0.001384803 0.000313432 0.001403294 12 1 -0.000085621 -0.000010486 0.000049840 13 1 -0.000003808 -0.000027469 -0.000045483 14 1 -0.000098087 0.000035004 0.000078715 15 16 0.002952119 0.000410116 -0.002352270 16 8 0.001910236 0.000216101 -0.001741109 17 8 0.000211827 -0.001261444 -0.000296759 18 1 -0.000078446 0.000044693 0.000086466 19 1 -0.000170364 0.000001852 0.000203903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952119 RMS 0.000764546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005653632 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.96067 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760897 -1.152335 -0.460948 2 6 0 -1.621788 -1.556801 0.135813 3 6 0 -0.661822 -0.602110 0.712137 4 6 0 -0.984125 0.840013 0.585213 5 6 0 -2.230848 1.197308 -0.107638 6 6 0 -3.072696 0.264073 -0.593862 7 1 0 0.725435 -2.097485 1.362033 8 1 0 -3.481350 -1.862666 -0.865579 9 1 0 -1.375832 -2.613708 0.235373 10 6 0 0.469153 -1.049404 1.295508 11 6 0 -0.165556 1.811084 1.033945 12 1 0 -2.442074 2.262822 -0.207589 13 1 0 -3.999222 0.529335 -1.099170 14 1 0 0.758051 1.631677 1.566455 15 16 0 2.033226 -0.149313 -0.670850 16 8 0 1.551479 1.186321 -0.679884 17 8 0 3.226942 -0.719906 -0.164934 18 1 0 1.152950 -0.425016 1.854131 19 1 0 -0.361286 2.864431 0.884376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466778 1.471434 0.000000 4 C 2.867198 2.520574 1.483141 0.000000 5 C 2.434461 2.831138 2.524238 1.470381 0.000000 6 C 1.456398 2.439906 2.875451 2.466588 1.347609 7 H 4.046120 2.702852 2.140793 3.486394 4.664248 8 H 1.089656 2.134084 3.468131 3.955428 3.391412 9 H 2.130465 1.089706 2.187154 3.493424 3.920785 10 C 3.678173 2.444253 1.348888 2.487254 3.782399 11 C 4.213354 3.777552 2.484622 1.346995 2.438312 12 H 3.439351 3.921775 3.496145 2.185986 1.090838 13 H 2.183755 3.395488 3.962226 3.467632 2.134588 14 H 4.923828 4.228092 2.781313 2.150522 3.453228 15 S 4.902421 3.998856 3.062835 3.414802 4.506986 16 O 4.910583 4.273137 3.167792 2.854765 3.825386 17 O 6.010727 4.929607 3.988184 4.552928 5.785021 18 H 4.605083 3.454377 2.151490 2.788824 4.234450 19 H 4.868515 4.657951 3.483804 2.139087 2.694189 6 7 8 9 10 6 C 0.000000 7 H 4.881422 0.000000 8 H 2.182624 4.765967 0.000000 9 H 3.442180 2.439503 2.491860 0.000000 10 C 4.223699 1.081008 4.575824 2.641004 0.000000 11 C 3.673481 4.022240 5.300861 4.656315 2.941711 12 H 2.131171 5.613297 4.304963 5.011351 4.658904 13 H 1.088187 5.939704 2.458542 4.306031 5.309733 14 H 4.605641 3.734903 6.008140 4.934423 2.710180 15 S 5.123207 3.104561 5.777893 4.303040 2.668905 16 O 4.716029 3.954131 5.887289 4.883345 3.173652 17 O 6.390433 3.238347 6.840906 4.993221 3.137971 18 H 4.931896 1.795015 5.562409 3.715573 1.081434 19 H 4.037177 5.101934 5.928119 5.608968 4.022035 11 12 13 14 15 11 C 0.000000 12 H 2.632111 0.000000 13 H 4.570564 2.494916 0.000000 14 H 1.081112 3.713000 5.563484 0.000000 15 S 3.403546 5.105029 6.085593 3.131059 0.000000 16 O 2.505144 4.162977 5.605150 2.423614 1.419888 17 O 4.399121 6.405952 7.392621 3.824013 1.416504 18 H 2.722372 4.939571 6.014786 2.113928 2.688202 19 H 1.081767 2.425695 4.756228 1.799396 4.151514 16 17 18 19 16 O 0.000000 17 O 2.589604 0.000000 18 H 3.029268 2.909472 0.000000 19 H 2.986910 5.179180 3.748840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492721 0.6519380 0.5713467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6449095858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903355780434E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121084 -0.000132282 -0.000436262 2 6 -0.000055334 0.000039169 0.000016160 3 6 -0.000512420 0.000162935 0.000575077 4 6 -0.000762773 0.000142729 0.000628435 5 6 -0.000698039 -0.000062764 0.000378693 6 6 -0.000204910 -0.000172483 -0.000202390 7 1 -0.000080491 0.000030498 0.000155735 8 1 0.000047801 -0.000013450 -0.000077117 9 1 0.000014414 0.000008385 -0.000007962 10 6 -0.000906780 0.000293746 0.001369614 11 6 -0.001265654 0.000283010 0.001245050 12 1 -0.000084061 -0.000011413 0.000050776 13 1 -0.000004361 -0.000026573 -0.000040975 14 1 -0.000092312 0.000032139 0.000077537 15 16 0.002730320 0.000356943 -0.002146650 16 8 0.001803283 0.000217185 -0.001555102 17 8 0.000175069 -0.001195093 -0.000287113 18 1 -0.000073492 0.000044102 0.000082527 19 1 -0.000151344 0.000003219 0.000173969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730320 RMS 0.000703281 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005374876 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 3.22985 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759696 -1.153638 -0.464990 2 6 0 -1.622350 -1.556489 0.135925 3 6 0 -0.666364 -0.600636 0.717532 4 6 0 -0.991061 0.841543 0.591098 5 6 0 -2.237397 1.196790 -0.104084 6 6 0 -3.074690 0.262457 -0.595726 7 1 0 0.717380 -2.094276 1.378121 8 1 0 -3.476588 -1.864740 -0.874479 9 1 0 -1.374236 -2.612994 0.234514 10 6 0 0.460823 -1.046584 1.307939 11 6 0 -0.177273 1.813499 1.045230 12 1 0 -2.451436 2.261939 -0.201808 13 1 0 -4.000137 0.526322 -1.103779 14 1 0 0.748523 1.634649 1.573978 15 16 0 2.042450 -0.147970 -0.678227 16 8 0 1.564077 1.187698 -0.690385 17 8 0 3.228337 -0.728355 -0.166841 18 1 0 1.145588 -0.419553 1.862071 19 1 0 -0.377651 2.866806 0.902351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467024 1.471676 0.000000 4 C 2.867776 2.521164 1.483676 0.000000 5 C 2.434658 2.831331 2.524666 1.470658 0.000000 6 C 1.456585 2.439912 2.875693 2.466861 1.347497 7 H 4.046222 2.703072 2.140580 3.486718 4.664628 8 H 1.089625 2.134042 3.468403 3.955975 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920989 10 C 3.677836 2.444019 1.348333 2.487338 3.782451 11 C 4.213499 3.777817 2.484883 1.346545 2.438312 12 H 3.439543 3.921969 3.496570 2.186074 1.090828 13 H 2.183807 3.395415 3.962480 3.467926 2.134518 14 H 4.923367 4.227576 2.780630 2.149703 3.453018 15 S 4.910952 4.009680 3.080703 3.434023 4.522733 16 O 4.922162 4.285635 3.186728 2.879367 3.846432 17 O 6.010516 4.930176 3.995889 4.565344 5.795203 18 H 4.604926 3.454517 2.150798 2.787652 4.233548 19 H 4.869058 4.658564 3.484346 2.138887 2.694536 6 7 8 9 10 6 C 0.000000 7 H 4.881604 0.000000 8 H 2.182704 4.766158 0.000000 9 H 3.442247 2.439623 2.491914 0.000000 10 C 4.223433 1.080927 4.575537 2.640704 0.000000 11 C 3.673349 4.022676 5.300963 4.656589 2.942152 12 H 2.131090 5.613749 4.304986 5.011558 4.659068 13 H 1.088207 5.939893 2.458427 4.306007 5.309481 14 H 4.605158 3.734195 6.007681 4.933836 2.709716 15 S 5.134236 3.126097 5.783217 4.310822 2.693308 16 O 4.731088 3.970763 5.895726 4.892278 3.194133 17 O 6.394826 3.249239 6.837262 4.989652 3.152044 18 H 4.931192 1.795067 5.562534 3.716132 1.081265 19 H 4.037435 5.102722 5.928581 5.609580 4.022706 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570487 2.494873 0.000000 14 H 1.081046 3.713037 5.563141 0.000000 15 S 3.427074 5.121489 6.094967 3.150303 0.000000 16 O 2.536984 4.185337 5.618611 2.447904 1.418801 17 O 4.419086 6.418949 7.396141 3.842359 1.415870 18 H 2.720977 4.938480 6.014103 2.111968 2.707625 19 H 1.081675 2.426029 4.756556 1.799322 4.176600 16 17 18 19 16 O 0.000000 17 O 2.591354 0.000000 18 H 3.045229 2.923984 0.000000 19 H 3.021013 5.203028 3.747196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8374478 0.6484117 0.5694095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2628495551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936843062010E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124428 -0.000125343 -0.000411693 2 6 -0.000046676 0.000041893 0.000019693 3 6 -0.000485816 0.000160652 0.000538845 4 6 -0.000727602 0.000133123 0.000591138 5 6 -0.000673305 -0.000065744 0.000368686 6 6 -0.000197216 -0.000166447 -0.000179161 7 1 -0.000069125 0.000030488 0.000135042 8 1 0.000047740 -0.000012026 -0.000072606 9 1 0.000014543 0.000008720 -0.000006539 10 6 -0.000810459 0.000299237 0.001211572 11 6 -0.001160931 0.000260005 0.001106335 12 1 -0.000081684 -0.000012268 0.000050412 13 1 -0.000004912 -0.000025605 -0.000036503 14 1 -0.000086928 0.000030147 0.000075070 15 16 0.002516122 0.000305362 -0.001954840 16 8 0.001704751 0.000215972 -0.001386737 17 8 0.000141111 -0.001125377 -0.000275706 18 1 -0.000068508 0.000042729 0.000078082 19 1 -0.000135533 0.000004483 0.000148908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516122 RMS 0.000646096 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005239944 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 3.49904 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758388 -1.154973 -0.469123 2 6 0 -1.622848 -1.556127 0.136078 3 6 0 -0.671042 -0.599041 0.723012 4 6 0 -0.998263 0.843084 0.597105 5 6 0 -2.244231 1.196214 -0.100326 6 6 0 -3.076801 0.260739 -0.597525 7 1 0 0.709829 -2.090749 1.393326 8 1 0 -3.471533 -1.866900 -0.883614 9 1 0 -1.372478 -2.612199 0.233712 10 6 0 0.452725 -1.043489 1.319928 11 6 0 -0.188990 1.815956 1.056179 12 1 0 -2.461302 2.260958 -0.195621 13 1 0 -4.001206 0.523152 -1.108261 14 1 0 0.738598 1.637786 1.581899 15 16 0 2.051690 -0.146710 -0.685553 16 8 0 1.577057 1.189211 -0.700590 17 8 0 3.229617 -0.737029 -0.168817 18 1 0 1.138042 -0.413933 1.870215 19 1 0 -0.393681 2.869132 0.919222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467237 1.471883 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831499 2.525024 1.470900 0.000000 6 C 1.456748 2.439909 2.875886 2.467101 1.347403 7 H 4.046347 2.703308 2.140402 3.486965 4.664932 8 H 1.089595 2.134007 3.468640 3.956464 3.391531 9 H 2.130312 1.089728 2.187290 3.494435 3.921166 10 C 3.677551 2.443829 1.347848 2.487367 3.782454 11 C 4.213641 3.778025 2.485071 1.346161 2.438359 12 H 3.439717 3.922138 3.496929 2.186153 1.090817 13 H 2.183850 3.395346 3.962685 3.468184 2.134457 14 H 4.922917 4.227045 2.779958 2.148967 3.452845 15 S 4.919379 4.020418 3.098698 3.453566 4.538818 16 O 4.934051 4.298405 3.206000 2.904495 3.868152 17 O 6.010081 4.930548 4.003691 4.578031 5.805612 18 H 4.604760 3.454613 2.150145 2.786522 4.232656 19 H 4.869576 4.659086 3.484774 2.138726 2.694934 6 7 8 9 10 6 C 0.000000 7 H 4.881758 0.000000 8 H 2.182776 4.766377 0.000000 9 H 3.442303 2.439799 2.491970 0.000000 10 C 4.223173 1.080854 4.575304 2.640471 0.000000 11 C 3.673267 4.022920 5.301067 4.656786 2.942411 12 H 2.131019 5.614106 4.305011 5.011739 4.659164 13 H 1.088226 5.940057 2.458327 4.305988 5.309235 14 H 4.604718 3.733412 6.007228 4.933217 2.709167 15 S 5.145404 3.146684 5.788287 4.318404 2.717141 16 O 4.746691 3.986817 5.904369 4.901367 3.214275 17 O 6.399238 3.259169 6.833225 4.985738 3.165661 18 H 4.930500 1.795133 5.562632 3.716615 1.081118 19 H 4.037744 5.103228 5.929030 5.610077 4.023129 11 12 13 14 15 11 C 0.000000 12 H 2.632191 0.000000 13 H 4.570463 2.494832 0.000000 14 H 1.080994 3.713123 5.562834 0.000000 15 S 3.450556 5.138482 6.104502 3.170170 0.000000 16 O 2.568651 4.208560 5.632659 2.472649 1.417811 17 O 4.439057 6.432357 7.399691 3.861338 1.415276 18 H 2.719573 4.937409 6.013429 2.110032 2.727290 19 H 1.081590 2.426481 4.756948 1.799280 4.201243 16 17 18 19 16 O 0.000000 17 O 2.593095 0.000000 18 H 3.061347 2.938831 0.000000 19 H 3.054461 5.226520 3.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8259046 0.6448889 0.5674423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8838735376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967575309551E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124002 -0.000118262 -0.000382872 2 6 -0.000037448 0.000043804 0.000019887 3 6 -0.000456139 0.000157079 0.000499499 4 6 -0.000689767 0.000124681 0.000552015 5 6 -0.000645045 -0.000067781 0.000353491 6 6 -0.000190050 -0.000159968 -0.000155879 7 1 -0.000059299 0.000029906 0.000116940 8 1 0.000046837 -0.000010661 -0.000067297 9 1 0.000014723 0.000008974 -0.000005699 10 6 -0.000724228 0.000297930 0.001071318 11 6 -0.001069279 0.000241854 0.000986532 12 1 -0.000078651 -0.000013000 0.000048964 13 1 -0.000005491 -0.000024610 -0.000032149 14 1 -0.000082003 0.000028685 0.000071962 15 16 0.002314164 0.000257506 -0.001778816 16 8 0.001613730 0.000212886 -0.001236500 17 8 0.000110051 -0.001055390 -0.000263104 18 1 -0.000063699 0.000040900 0.000073479 19 1 -0.000122409 0.000005469 0.000128228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314164 RMS 0.000593474 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005225766 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 3.76822 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756999 -1.156338 -0.473286 2 6 0 -1.623266 -1.555716 0.136243 3 6 0 -0.675810 -0.597331 0.728520 4 6 0 -1.005692 0.844642 0.603191 5 6 0 -2.251313 1.195581 -0.096414 6 6 0 -3.079036 0.258923 -0.599232 7 1 0 0.702760 -2.086952 1.407679 8 1 0 -3.466252 -1.869138 -0.892850 9 1 0 -1.370538 -2.611325 0.232912 10 6 0 0.444855 -1.040157 1.331484 11 6 0 -0.200749 1.818477 1.066840 12 1 0 -2.471604 2.259879 -0.189137 13 1 0 -4.002447 0.519829 -1.112570 14 1 0 0.728293 1.641118 1.590179 15 16 0 2.060922 -0.145539 -0.692822 16 8 0 1.590432 1.190856 -0.710507 17 8 0 3.230773 -0.745897 -0.170849 18 1 0 1.130345 -0.408188 1.878531 19 1 0 -0.409498 2.871448 0.935148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467423 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439898 2.876038 2.467314 1.347323 7 H 4.046481 2.703546 2.140253 3.487156 4.665176 8 H 1.089567 2.133979 3.468847 3.956905 3.391591 9 H 2.130253 1.089737 2.187338 3.494843 3.921320 10 C 3.677304 2.443671 1.347423 2.487361 3.782424 11 C 4.213779 3.778193 2.485211 1.345830 2.438436 12 H 3.439874 3.922284 3.497230 2.186224 1.090805 13 H 2.183887 3.395280 3.962849 3.468411 2.134405 14 H 4.922490 4.226523 2.779319 2.148307 3.452701 15 S 4.927705 4.031028 3.116734 3.473360 4.555181 16 O 4.946287 4.311437 3.225564 2.930106 3.890518 17 O 6.009439 4.930700 4.011524 4.590925 5.816197 18 H 4.604586 3.454672 2.149533 2.785450 4.231795 19 H 4.870063 4.659534 3.485118 2.138595 2.695354 6 7 8 9 10 6 C 0.000000 7 H 4.881885 0.000000 8 H 2.182841 4.766607 0.000000 9 H 3.442347 2.440002 2.492027 0.000000 10 C 4.222923 1.080787 4.575110 2.640281 0.000000 11 C 3.673219 4.023044 5.301170 4.656929 2.942555 12 H 2.130956 5.614388 4.305034 5.011896 4.659212 13 H 1.088245 5.940197 2.458241 4.305972 5.308997 14 H 4.604316 3.732622 6.006791 4.932599 2.708596 15 S 5.156696 3.166353 5.793139 4.325738 2.740407 16 O 4.762857 4.002336 5.913278 4.910597 3.234114 17 O 6.403660 3.268184 6.828843 4.981457 3.178826 18 H 4.929830 1.795210 5.562700 3.717027 1.080990 19 H 4.038074 5.103542 5.929459 5.610485 4.023388 11 12 13 14 15 11 C 0.000000 12 H 2.632317 0.000000 13 H 4.570472 2.494791 0.000000 14 H 1.080953 3.713242 5.562556 0.000000 15 S 3.474036 5.155922 6.114193 3.190633 0.000000 16 O 2.600230 4.232585 5.647320 2.497834 1.416907 17 O 4.459062 6.446094 7.403268 3.880911 1.414721 18 H 2.718215 4.936382 6.012774 2.108186 2.747147 19 H 1.081511 2.426997 4.757367 1.799262 4.225574 16 17 18 19 16 O 0.000000 17 O 2.594795 0.000000 18 H 3.077619 2.953948 0.000000 19 H 3.087441 5.249761 3.743942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8146381 0.6413754 0.5654465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5080361377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995802929202E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120510 -0.000111229 -0.000351625 2 6 -0.000027951 0.000045042 0.000017619 3 6 -0.000424978 0.000152590 0.000458959 4 6 -0.000650744 0.000117211 0.000512428 5 6 -0.000614322 -0.000068922 0.000334428 6 6 -0.000183553 -0.000153399 -0.000133202 7 1 -0.000050897 0.000029008 0.000101325 8 1 0.000045252 -0.000009418 -0.000061558 9 1 0.000014944 0.000009176 -0.000005332 10 6 -0.000647825 0.000292247 0.000948145 11 6 -0.000988974 0.000226625 0.000884030 12 1 -0.000075129 -0.000013564 0.000046679 13 1 -0.000006096 -0.000023620 -0.000027989 14 1 -0.000077541 0.000027491 0.000068644 15 16 0.002126998 0.000214729 -0.001619133 16 8 0.001529189 0.000208281 -0.001103791 17 8 0.000081759 -0.000987209 -0.000249814 18 1 -0.000059198 0.000038840 0.000068899 19 1 -0.000111445 0.000006120 0.000111290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126998 RMS 0.000545524 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005302765 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 4.03741 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755556 -1.157730 -0.477427 2 6 0 -1.623590 -1.555256 0.136392 3 6 0 -0.680628 -0.595517 0.734006 4 6 0 -1.013311 0.846217 0.609313 5 6 0 -2.258607 1.194891 -0.092399 6 6 0 -3.081398 0.257014 -0.600822 7 1 0 0.696146 -2.082921 1.421224 8 1 0 -3.460812 -1.871447 -0.902068 9 1 0 -1.368396 -2.610373 0.232065 10 6 0 0.437205 -1.036620 1.342624 11 6 0 -0.212581 1.821074 1.077262 12 1 0 -2.482268 2.258702 -0.182465 13 1 0 -4.003875 0.516358 -1.116662 14 1 0 0.717615 1.644654 1.598799 15 16 0 2.070133 -0.144459 -0.700030 16 8 0 1.604208 1.192625 -0.720144 17 8 0 3.231793 -0.754935 -0.172926 18 1 0 1.122519 -0.402341 1.886993 19 1 0 -0.425202 2.873775 0.950283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467586 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831767 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876156 2.467504 1.347254 7 H 4.046616 2.703775 2.140128 3.487305 4.665370 8 H 1.089540 2.133955 3.469029 3.957302 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677088 2.443534 1.347049 2.487332 3.782372 11 C 4.213912 3.778332 2.485318 1.345544 2.438531 12 H 3.440015 3.922407 3.497484 2.186289 1.090793 13 H 2.183917 3.395216 3.962980 3.468613 2.134358 14 H 4.922091 4.226026 2.778725 2.147716 3.452583 15 S 4.935945 4.041477 3.134741 3.493343 4.571768 16 O 4.958894 4.324718 3.245379 2.956157 3.913490 17 O 6.008604 4.930612 4.019326 4.603965 5.826903 18 H 4.604406 3.454697 2.148961 2.784444 4.230975 19 H 4.870518 4.659922 3.485399 2.138486 2.695776 6 7 8 9 10 6 C 0.000000 7 H 4.881989 0.000000 8 H 2.182900 4.766835 0.000000 9 H 3.442381 2.440213 2.492083 0.000000 10 C 4.222682 1.080728 4.574945 2.640120 0.000000 11 C 3.673195 4.023093 5.301270 4.657037 2.942628 12 H 2.130900 5.614609 4.305056 5.012030 4.659225 13 H 1.088262 5.940313 2.458166 4.305957 5.308769 14 H 4.603952 3.731864 6.006376 4.932003 2.708041 15 S 5.168104 3.185153 5.797815 4.332784 2.763122 16 O 4.779594 4.017367 5.922505 4.919947 3.253682 17 O 6.408083 3.276335 6.824164 4.976787 3.191545 18 H 4.929188 1.795295 5.562738 3.717371 1.080880 19 H 4.038409 5.103729 5.929863 5.610823 4.023540 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570503 2.494750 0.000000 14 H 1.080920 3.713382 5.562306 0.000000 15 S 3.497553 5.173724 6.124038 3.211673 0.000000 16 O 2.631794 4.257335 5.662611 2.523464 1.416081 17 O 4.479119 6.460077 7.406870 3.901042 1.414204 18 H 2.716934 4.935412 6.012143 2.106464 2.767158 19 H 1.081439 2.427541 4.757792 1.799261 4.249702 16 17 18 19 16 O 0.000000 17 O 2.596435 0.000000 18 H 3.094043 2.969280 0.000000 19 H 3.120111 5.272831 3.742433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8036439 0.6378761 0.5634242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1354171177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102176644157E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114739 -0.000104388 -0.000319544 2 6 -0.000018572 0.000045704 0.000013844 3 6 -0.000393641 0.000147452 0.000418877 4 6 -0.000611665 0.000110513 0.000473553 5 6 -0.000582069 -0.000069239 0.000312828 6 6 -0.000177638 -0.000146957 -0.000111798 7 1 -0.000043763 0.000027960 0.000087984 8 1 0.000043164 -0.000008324 -0.000055711 9 1 0.000015175 0.000009344 -0.000005297 10 6 -0.000580580 0.000283851 0.000840714 11 6 -0.000918236 0.000213022 0.000796693 12 1 -0.000071271 -0.000013931 0.000043803 13 1 -0.000006697 -0.000022650 -0.000024107 14 1 -0.000073510 0.000026393 0.000065355 15 16 0.001955639 0.000177694 -0.001475471 16 8 0.001450193 0.000202453 -0.000987331 17 8 0.000055976 -0.000922041 -0.000236287 18 1 -0.000055063 0.000036691 0.000064455 19 1 -0.000102181 0.000006451 0.000097440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955639 RMS 0.000502110 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005443108 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 4.30660 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754083 -1.159148 -0.481496 2 6 0 -1.623810 -1.554751 0.136503 3 6 0 -0.685464 -0.593606 0.739430 4 6 0 -1.021085 0.847811 0.615439 5 6 0 -2.266074 1.194148 -0.088330 6 6 0 -3.083892 0.255018 -0.602279 7 1 0 0.689957 -2.078685 1.434019 8 1 0 -3.455275 -1.873820 -0.911165 9 1 0 -1.366037 -2.609345 0.231131 10 6 0 0.429767 -1.032906 1.353368 11 6 0 -0.224509 1.823748 1.087494 12 1 0 -2.493220 2.257432 -0.175710 13 1 0 -4.005501 0.512744 -1.120509 14 1 0 0.706571 1.648388 1.607756 15 16 0 2.079312 -0.143466 -0.707177 16 8 0 1.618380 1.194513 -0.729516 17 8 0 3.232666 -0.764123 -0.175036 18 1 0 1.114584 -0.396407 1.895580 19 1 0 -0.440864 2.876124 0.964764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467728 1.472350 0.000000 4 C 2.869570 2.522888 1.485159 0.000000 5 C 2.435310 2.831872 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876247 2.467673 1.347195 7 H 4.046747 2.703992 2.140023 3.487423 4.665523 8 H 1.089514 2.133934 3.469188 3.957660 3.391708 9 H 2.130159 1.089757 2.187407 3.495513 3.921566 10 C 3.676897 2.443413 1.346717 2.487289 3.782304 11 C 4.214041 3.778450 2.485402 1.345296 2.438636 12 H 3.440142 3.922511 3.497696 2.186350 1.090781 13 H 2.183943 3.395154 3.963083 3.468793 2.134317 14 H 4.921724 4.225561 2.778181 2.147187 3.452486 15 S 4.944113 4.051745 3.152663 3.513460 4.588525 16 O 4.971888 4.338231 3.265405 2.982597 3.937017 17 O 6.007589 4.930265 4.027042 4.617097 5.837678 18 H 4.604221 3.454694 2.148428 2.783509 4.230202 19 H 4.870941 4.660261 3.485631 2.138396 2.696190 6 7 8 9 10 6 C 0.000000 7 H 4.882070 0.000000 8 H 2.182954 4.767054 0.000000 9 H 3.442407 2.440420 2.492138 0.000000 10 C 4.222452 1.080675 4.574801 2.639979 0.000000 11 C 3.673188 4.023097 5.301367 4.657118 2.942658 12 H 2.130849 5.614780 4.305077 5.012143 4.659212 13 H 1.088278 5.940408 2.458102 4.305943 5.308551 14 H 4.603623 3.731158 6.005987 4.931439 2.707521 15 S 5.179620 3.203139 5.802360 4.339517 2.785309 16 O 4.796895 4.031958 5.932086 4.929394 3.273012 17 O 6.412494 3.283672 6.819228 4.971709 3.203827 18 H 4.928574 1.795385 5.562749 3.717656 1.080785 19 H 4.038739 5.103831 5.930240 5.611107 4.023621 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570548 2.494710 0.000000 14 H 1.080895 3.713536 5.562081 0.000000 15 S 3.521131 5.191803 6.134037 3.233276 0.000000 16 O 2.663401 4.282727 5.678533 2.549557 1.415325 17 O 4.499235 6.474223 7.410491 3.921697 1.413724 18 H 2.715743 4.934506 6.011540 2.104876 2.787296 19 H 1.081373 2.428090 4.758210 1.799272 4.273710 16 17 18 19 16 O 0.000000 17 O 2.598003 0.000000 18 H 3.110622 2.984784 0.000000 19 H 3.152600 5.295787 3.741028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7929157 0.6343951 0.5613781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7661184336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104568962769E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107499 -0.000097852 -0.000287960 2 6 -0.000009752 0.000045861 0.000009477 3 6 -0.000363104 0.000141858 0.000380543 4 6 -0.000573365 0.000104413 0.000436289 5 6 -0.000549112 -0.000068846 0.000289927 6 6 -0.000172020 -0.000140721 -0.000092242 7 1 -0.000037723 0.000026856 0.000076638 8 1 0.000040745 -0.000007384 -0.000049996 9 1 0.000015364 0.000009479 -0.000005445 10 6 -0.000521636 0.000273811 0.000747424 11 6 -0.000855410 0.000200252 0.000722235 12 1 -0.000067226 -0.000014098 0.000040581 13 1 -0.000007253 -0.000021708 -0.000020567 14 1 -0.000069850 0.000025298 0.000062186 15 16 0.001800045 0.000146510 -0.001347031 16 8 0.001375930 0.000195681 -0.000885465 17 8 0.000032413 -0.000860447 -0.000222875 18 1 -0.000051307 0.000034528 0.000060209 19 1 -0.000094237 0.000006510 0.000086073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800045 RMS 0.000462948 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005626020 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 4.57579 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752602 -1.160589 -0.485458 2 6 0 -1.623923 -1.554202 0.136564 3 6 0 -0.690293 -0.591607 0.744762 4 6 0 -1.028985 0.849421 0.621540 5 6 0 -2.273678 1.193354 -0.084250 6 6 0 -3.086513 0.252940 -0.603592 7 1 0 0.684162 -2.074271 1.446122 8 1 0 -3.449693 -1.876252 -0.920060 9 1 0 -1.363456 -2.608242 0.230083 10 6 0 0.422529 -1.029035 1.363742 11 6 0 -0.236546 1.826492 1.097578 12 1 0 -2.504389 2.256073 -0.168961 13 1 0 -4.007328 0.508996 -1.124091 14 1 0 0.695171 1.652305 1.617052 15 16 0 2.088451 -0.142553 -0.714265 16 8 0 1.632936 1.196513 -0.738638 17 8 0 3.233379 -0.773440 -0.177168 18 1 0 1.106553 -0.390399 1.904276 19 1 0 -0.456537 2.878495 0.978711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467854 1.472467 0.000000 4 C 2.869920 2.523203 1.485415 0.000000 5 C 2.435443 2.831961 2.525956 1.471629 0.000000 6 C 1.457229 2.439828 2.876315 2.467825 1.347143 7 H 4.046870 2.704195 2.139935 3.487518 4.665643 8 H 1.089489 2.133918 3.469327 3.957985 3.391764 9 H 2.130122 1.089766 2.187433 3.495789 3.921663 10 C 3.676725 2.443304 1.346422 2.487238 3.782225 11 C 4.214166 3.778552 2.485471 1.345080 2.438748 12 H 3.440257 3.922596 3.497873 2.186408 1.090769 13 H 2.183966 3.395093 3.963163 3.468955 2.134281 14 H 4.921389 4.225131 2.777687 2.146715 3.452410 15 S 4.952226 4.061820 3.170462 3.533666 4.605403 16 O 4.985275 4.351959 3.285611 3.009382 3.961044 17 O 6.006404 4.929645 4.034628 4.630266 5.848469 18 H 4.604030 3.454669 2.147932 2.782640 4.229476 19 H 4.871335 4.660558 3.485825 2.138319 2.696589 6 7 8 9 10 6 C 0.000000 7 H 4.882133 0.000000 8 H 2.183004 4.767261 0.000000 9 H 3.442426 2.440618 2.492192 0.000000 10 C 4.222232 1.080628 4.574673 2.639853 0.000000 11 C 3.673195 4.023075 5.301461 4.657182 2.942661 12 H 2.130802 5.614911 4.305097 5.012238 4.659180 13 H 1.088294 5.940483 2.458046 4.305928 5.308341 14 H 4.603328 3.730510 6.005627 4.930912 2.707043 15 S 5.191235 3.220378 5.806815 4.345927 2.807002 16 O 4.814745 4.046155 5.942046 4.938922 3.292135 17 O 6.416879 3.290249 6.814069 4.966210 3.215682 18 H 4.927990 1.795479 5.562734 3.717889 1.080704 19 H 4.039059 5.103876 5.930592 5.611348 4.023654 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570603 2.494671 0.000000 14 H 1.080875 3.713700 5.561882 0.000000 15 S 3.544788 5.210081 6.144184 3.255424 0.000000 16 O 2.695093 4.308672 5.695071 2.576126 1.414633 17 O 4.519403 6.488451 7.414118 3.942837 1.413278 18 H 2.714642 4.933663 6.010965 2.103419 2.807544 19 H 1.081312 2.428633 4.758616 1.799292 4.297658 16 17 18 19 16 O 0.000000 17 O 2.599497 0.000000 18 H 3.127357 3.000419 0.000000 19 H 3.185004 5.318662 3.739731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824451 0.6309356 0.5593113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4002568560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106777599481E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099504 -0.000091655 -0.000257846 2 6 -0.000001828 0.000045587 0.000005268 3 6 -0.000334103 0.000135912 0.000344872 4 6 -0.000536424 0.000098739 0.000401330 5 6 -0.000516121 -0.000067875 0.000266725 6 6 -0.000166400 -0.000134725 -0.000074948 7 1 -0.000032629 0.000025738 0.000067024 8 1 0.000038156 -0.000006585 -0.000044593 9 1 0.000015461 0.000009589 -0.000005646 10 6 -0.000470069 0.000262757 0.000666624 11 6 -0.000799021 0.000187902 0.000658387 12 1 -0.000063111 -0.000014080 0.000037208 13 1 -0.000007707 -0.000020789 -0.000017430 14 1 -0.000066500 0.000024157 0.000059156 15 16 0.001659452 0.000120911 -0.001232739 16 8 0.001305753 0.000188217 -0.000796378 17 8 0.000010803 -0.000802551 -0.000209870 18 1 -0.000047910 0.000032400 0.000056191 19 1 -0.000087306 0.000006350 0.000076667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659452 RMS 0.000427674 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005841749 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 4.84498 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751127 -1.162053 -0.489287 2 6 0 -1.623929 -1.553612 0.136571 3 6 0 -0.695097 -0.589530 0.749987 4 6 0 -1.036983 0.851044 0.627596 5 6 0 -2.281384 1.192511 -0.080195 6 6 0 -3.089256 0.250785 -0.604761 7 1 0 0.678729 -2.069700 1.457596 8 1 0 -3.444106 -1.878735 -0.928697 9 1 0 -1.360658 -2.607069 0.228912 10 6 0 0.415477 -1.025029 1.373773 11 6 0 -0.248696 1.829296 1.107549 12 1 0 -2.515710 2.254632 -0.162294 13 1 0 -4.009349 0.505121 -1.127408 14 1 0 0.683429 1.656382 1.626686 15 16 0 2.097547 -0.141709 -0.721301 16 8 0 1.647855 1.198618 -0.747525 17 8 0 3.233920 -0.782871 -0.179313 18 1 0 1.098439 -0.384329 1.913067 19 1 0 -0.472249 2.880883 0.992220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467964 1.472570 0.000000 4 C 2.870239 2.523485 1.485638 0.000000 5 C 2.435567 2.832035 2.526100 1.471768 0.000000 6 C 1.457318 2.439796 2.876364 2.467962 1.347098 7 H 4.046986 2.704383 2.139862 3.487594 4.665736 8 H 1.089465 2.133904 3.469450 3.958280 3.391818 9 H 2.130090 1.089775 2.187453 3.496034 3.921745 10 C 3.676568 2.443204 1.346158 2.487181 3.782138 11 C 4.214287 3.778641 2.485527 1.344891 2.438864 12 H 3.440361 3.922666 3.498020 2.186462 1.090756 13 H 2.183984 3.395033 3.963224 3.469101 2.134250 14 H 4.921087 4.224737 2.777239 2.146292 3.452352 15 S 4.960300 4.071707 3.188117 3.553923 4.622359 16 O 4.999050 4.365887 3.305970 3.036466 3.985510 17 O 6.005052 4.928745 4.042048 4.643425 5.859227 18 H 4.603838 3.454627 2.147472 2.781836 4.228797 19 H 4.871703 4.660821 3.485988 2.138253 2.696970 6 7 8 9 10 6 C 0.000000 7 H 4.882180 0.000000 8 H 2.183050 4.767456 0.000000 9 H 3.442439 2.440805 2.492245 0.000000 10 C 4.222020 1.080586 4.574557 2.639737 0.000000 11 C 3.673212 4.023036 5.301551 4.657230 2.942647 12 H 2.130760 5.615009 4.305115 5.012316 4.659134 13 H 1.088310 5.940541 2.457998 4.305913 5.308140 14 H 4.603065 3.729920 6.005296 4.930423 2.706608 15 S 5.202938 3.236941 5.811213 4.352021 2.828241 16 O 4.833114 4.060008 5.952395 4.948518 3.311082 17 O 6.421215 3.296120 6.808710 4.960291 3.227125 18 H 4.927435 1.795574 5.562696 3.718078 1.080634 19 H 4.039368 5.103881 5.930922 5.611553 4.023654 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570666 2.494633 0.000000 14 H 1.080860 3.713871 5.561708 0.000000 15 S 3.568531 5.228488 6.154469 3.278095 0.000000 16 O 2.726896 4.335082 5.712198 2.603179 1.413997 17 O 4.539608 6.502688 7.417732 3.964416 1.412863 18 H 2.713627 4.932881 6.010417 2.102082 2.827893 19 H 1.081255 2.429162 4.759007 1.799317 4.321583 16 17 18 19 16 O 0.000000 17 O 2.600916 0.000000 18 H 3.144253 3.016151 0.000000 19 H 3.217386 5.341467 3.738534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7722211 0.6275008 0.5572271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0379527459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000480 0.000127 0.000403 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108820733861E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091347 -0.000085835 -0.000229855 2 6 0.000004910 0.000044934 0.000001757 3 6 -0.000307102 0.000129697 0.000312439 4 6 -0.000501185 0.000093355 0.000369041 5 6 -0.000483645 -0.000066473 0.000244006 6 6 -0.000160477 -0.000128909 -0.000060169 7 1 -0.000028339 0.000024623 0.000058884 8 1 0.000035530 -0.000005902 -0.000039610 9 1 0.000015429 0.000009664 -0.000005797 10 6 -0.000424993 0.000251070 0.000596774 11 6 -0.000747812 0.000175773 0.000603127 12 1 -0.000059023 -0.000013905 0.000033841 13 1 -0.000008014 -0.000019889 -0.000014727 14 1 -0.000063389 0.000022957 0.000056224 15 16 0.001532710 0.000100413 -0.001131397 16 8 0.001239117 0.000180297 -0.000718243 17 8 -0.000009069 -0.000748218 -0.000197493 18 1 -0.000044841 0.000030315 0.000052416 19 1 -0.000081153 0.000006031 0.000068782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532710 RMS 0.000395886 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006088813 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 5.11418 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749672 -1.163537 -0.492966 2 6 0 -1.623834 -1.552985 0.136528 3 6 0 -0.699865 -0.587388 0.755099 4 6 0 -1.045058 0.852674 0.633597 5 6 0 -2.289160 1.191622 -0.076193 6 6 0 -3.092107 0.248559 -0.605793 7 1 0 0.673624 -2.064996 1.468507 8 1 0 -3.438546 -1.881265 -0.937041 9 1 0 -1.357656 -2.605829 0.227627 10 6 0 0.408597 -1.020908 1.383493 11 6 0 -0.260955 1.832147 1.117434 12 1 0 -2.527125 2.253113 -0.155763 13 1 0 -4.011545 0.501130 -1.130476 14 1 0 0.671363 1.660591 1.636648 15 16 0 2.106601 -0.140923 -0.728295 16 8 0 1.663116 1.200822 -0.756188 17 8 0 3.234276 -0.792397 -0.181465 18 1 0 1.090252 -0.378212 1.921945 19 1 0 -0.488013 2.883281 1.005365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468060 1.472660 0.000000 4 C 2.870532 2.523738 1.485833 0.000000 5 C 2.435681 2.832098 2.526219 1.471896 0.000000 6 C 1.457397 2.439760 2.876397 2.468086 1.347059 7 H 4.047092 2.704558 2.139801 3.487655 4.665806 8 H 1.089442 2.133893 3.469558 3.958549 3.391870 9 H 2.130063 1.089784 2.187469 3.496251 3.921816 10 C 3.676425 2.443113 1.345922 2.487120 3.782045 11 C 4.214406 3.778721 2.485573 1.344725 2.438982 12 H 3.440455 3.922723 3.498142 2.186514 1.090744 13 H 2.184000 3.394975 3.963268 3.469233 2.134221 14 H 4.920817 4.224377 2.776834 2.145914 3.452312 15 S 4.968350 4.081419 3.205625 3.574204 4.639356 16 O 5.013200 4.380004 3.326463 3.063807 4.010357 17 O 6.003533 4.927560 4.049277 4.656531 5.869903 18 H 4.603644 3.454572 2.147045 2.781091 4.228162 19 H 4.872046 4.661055 3.486124 2.138195 2.697334 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183093 4.767636 0.000000 9 H 3.442447 2.440980 2.492297 0.000000 10 C 4.221817 1.080549 4.574451 2.639631 0.000000 11 C 3.673239 4.022985 5.301639 4.657268 2.942620 12 H 2.130720 5.615079 4.305133 5.012381 4.659076 13 H 1.088324 5.940583 2.457957 4.305899 5.307946 14 H 4.602835 3.729380 6.004996 4.929970 2.706210 15 S 5.214716 3.252909 5.815584 4.357823 2.849077 16 O 4.851965 4.073565 5.963130 4.958180 3.329886 17 O 6.425478 3.301342 6.803167 4.953962 3.238175 18 H 4.926908 1.795669 5.562641 3.718232 1.080575 19 H 4.039666 5.103857 5.931230 5.611728 4.023629 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570736 2.494597 0.000000 14 H 1.080848 3.714048 5.561561 0.000000 15 S 3.592358 5.246963 6.164875 3.301259 0.000000 16 O 2.758818 4.361875 5.729872 2.630708 1.413413 17 O 4.559825 6.516866 7.421304 3.986378 1.412477 18 H 2.712689 4.932155 6.009896 2.100852 2.848340 19 H 1.081203 2.429673 4.759384 1.799345 4.345505 16 17 18 19 16 O 0.000000 17 O 2.602263 0.000000 18 H 3.161315 3.031951 0.000000 19 H 3.249784 5.364197 3.737429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7622295 0.6240930 0.5551292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6793155390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110714373753E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083458 -0.000080377 -0.000204356 2 6 0.000010316 0.000043949 -0.000000721 3 6 -0.000282352 0.000123257 0.000283501 4 6 -0.000467840 0.000088139 0.000339568 5 6 -0.000452059 -0.000064774 0.000222289 6 6 -0.000154049 -0.000123224 -0.000047965 7 1 -0.000024737 0.000023515 0.000051997 8 1 0.000032970 -0.000005311 -0.000035100 9 1 0.000015245 0.000009696 -0.000005834 10 6 -0.000385617 0.000238959 0.000536486 11 6 -0.000700723 0.000163812 0.000554673 12 1 -0.000055037 -0.000013607 0.000030597 13 1 -0.000008147 -0.000019000 -0.000012454 14 1 -0.000060452 0.000021703 0.000053347 15 16 0.001418516 0.000084413 -0.001041773 16 8 0.001175575 0.000172128 -0.000649299 17 8 -0.000027407 -0.000697166 -0.000185916 18 1 -0.000042066 0.000028283 0.000048891 19 1 -0.000075595 0.000005603 0.000062070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418516 RMS 0.000367179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006369856 at pt 95 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 5.38337 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748241 -1.165039 -0.496488 2 6 0 -1.623647 -1.552327 0.136447 3 6 0 -0.704593 -0.585191 0.760103 4 6 0 -1.053191 0.854305 0.639536 5 6 0 -2.296977 1.190690 -0.072265 6 6 0 -3.095049 0.246269 -0.606704 7 1 0 0.668810 -2.060181 1.478919 8 1 0 -3.433031 -1.883835 -0.945077 9 1 0 -1.354475 -2.604530 0.226249 10 6 0 0.401869 -1.016694 1.392937 11 6 0 -0.273313 1.835029 1.127249 12 1 0 -2.538586 2.251524 -0.149410 13 1 0 -4.013892 0.497035 -1.133322 14 1 0 0.659002 1.664904 1.646919 15 16 0 2.115612 -0.140180 -0.735259 16 8 0 1.678692 1.203120 -0.764637 17 8 0 3.234435 -0.802002 -0.183619 18 1 0 1.081997 -0.372061 1.930904 19 1 0 -0.503828 2.885678 1.018197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870801 2.523965 1.486003 0.000000 5 C 2.435788 2.832151 2.526317 1.472012 0.000000 6 C 1.457468 2.439723 2.876416 2.468199 1.347024 7 H 4.047191 2.704720 2.139750 3.487704 4.665858 8 H 1.089420 2.133884 3.469652 3.958794 3.391920 9 H 2.130040 1.089793 2.187482 3.496444 3.921877 10 C 3.676293 2.443029 1.345709 2.487057 3.781949 11 C 4.214522 3.778792 2.485611 1.344579 2.439102 12 H 3.440541 3.922769 3.498242 2.186563 1.090732 13 H 2.184014 3.394918 3.963298 3.469354 2.134197 14 H 4.920577 4.224050 2.776466 2.145576 3.452287 15 S 4.976386 4.090977 3.222996 3.594492 4.656363 16 O 5.027705 4.394302 3.347079 3.091368 4.035527 17 O 6.001841 4.926093 4.056298 4.669547 5.880453 18 H 4.603452 3.454507 2.146649 2.780401 4.227569 19 H 4.872368 4.661263 3.486237 2.138144 2.697680 6 7 8 9 10 6 C 0.000000 7 H 4.882231 0.000000 8 H 2.183133 4.767804 0.000000 9 H 3.442451 2.441144 2.492348 0.000000 10 C 4.221621 1.080516 4.574353 2.639532 0.000000 11 C 3.673274 4.022925 5.301726 4.657295 2.942582 12 H 2.130684 5.615127 4.305149 5.012435 4.659009 13 H 1.088339 5.940611 2.457921 4.305884 5.307759 14 H 4.602634 3.728885 6.004725 4.929550 2.705845 15 S 5.226553 3.268368 5.819948 4.363374 2.869567 16 O 4.871254 4.086874 5.974241 4.967913 3.348578 17 O 6.429637 3.305976 6.797446 4.947241 3.248853 18 H 4.926409 1.795763 5.562572 3.718355 1.080525 19 H 4.039952 5.103809 5.931520 5.611878 4.023584 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570813 2.494562 0.000000 14 H 1.080838 3.714228 5.561438 0.000000 15 S 3.616262 5.265456 6.175379 3.324878 0.000000 16 O 2.790853 4.388974 5.748043 2.658686 1.412875 17 O 4.580021 6.530923 7.424801 4.008659 1.412119 18 H 2.711821 4.931483 6.009400 2.099714 2.868894 19 H 1.081154 2.430165 4.759748 1.799376 4.369427 16 17 18 19 16 O 0.000000 17 O 2.603542 0.000000 18 H 3.178550 3.047793 0.000000 19 H 3.282208 5.386831 3.736407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524539 0.6207142 0.5530212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3244346567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112472457116E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076131 -0.000075284 -0.000181471 2 6 0.000014327 0.000042665 -0.000002046 3 6 -0.000259905 0.000116616 0.000258076 4 6 -0.000436433 0.000083019 0.000312845 5 6 -0.000421647 -0.000062901 0.000201901 6 6 -0.000146996 -0.000117597 -0.000038231 7 1 -0.000021729 0.000022414 0.000046186 8 1 0.000030543 -0.000004785 -0.000031075 9 1 0.000014899 0.000009675 -0.000005720 10 6 -0.000351264 0.000226559 0.000484551 11 6 -0.000656901 0.000152024 0.000511538 12 1 -0.000051194 -0.000013222 0.000027543 13 1 -0.000008094 -0.000018113 -0.000010600 14 1 -0.000057626 0.000020407 0.000050475 15 16 0.001315547 0.000072326 -0.000962640 16 8 0.001114750 0.000163872 -0.000587941 17 8 -0.000044363 -0.000649086 -0.000175264 18 1 -0.000039553 0.000026301 0.000045620 19 1 -0.000070491 0.000005112 0.000056255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315547 RMS 0.000341170 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006694524 at pt 95 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 5.65257 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746838 -1.166558 -0.499855 2 6 0 -1.623384 -1.551644 0.136345 3 6 0 -0.709283 -0.582952 0.765014 4 6 0 -1.061365 0.855930 0.645414 5 6 0 -2.304810 1.189716 -0.068424 6 6 0 -3.098062 0.243921 -0.607512 7 1 0 0.664249 -2.055279 1.488902 8 1 0 -3.427571 -1.886438 -0.952807 9 1 0 -1.351145 -2.603180 0.224812 10 6 0 0.395274 -1.012408 1.402146 11 6 0 -0.285754 1.837926 1.137001 12 1 0 -2.550052 2.249870 -0.143259 13 1 0 -4.016357 0.492848 -1.135983 14 1 0 0.646378 1.669293 1.657468 15 16 0 2.124585 -0.139464 -0.742212 16 8 0 1.694557 1.205509 -0.772875 17 8 0 3.234383 -0.811669 -0.185773 18 1 0 1.073678 -0.365893 1.939945 19 1 0 -0.519680 2.888061 1.030751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871048 2.524169 1.486153 0.000000 5 C 2.435888 2.832195 2.526396 1.472118 0.000000 6 C 1.457532 2.439683 2.876424 2.468302 1.346994 7 H 4.047282 2.704870 2.139707 3.487743 4.665894 8 H 1.089399 2.133877 3.469736 3.959018 3.391969 9 H 2.130020 1.089802 2.187492 3.496616 3.921929 10 C 3.676172 2.442950 1.345517 2.486992 3.781849 11 C 4.214636 3.778856 2.485640 1.344450 2.439223 12 H 3.440620 3.922805 3.498324 2.186609 1.090719 13 H 2.184025 3.394862 3.963316 3.469464 2.134175 14 H 4.920367 4.223750 2.776131 2.145274 3.452276 15 S 4.984418 4.100413 3.240251 3.614775 4.673356 16 O 5.042542 4.408775 3.367810 3.119111 4.060965 17 O 5.999966 4.924349 4.063104 4.682436 5.890838 18 H 4.603263 3.454435 2.146283 2.779761 4.227014 19 H 4.872671 4.661449 3.486331 2.138098 2.698009 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441297 2.492399 0.000000 10 C 4.221432 1.080487 4.574262 2.639441 0.000000 11 C 3.673316 4.022858 5.301811 4.657313 2.942534 12 H 2.130651 5.615156 4.305165 5.012479 4.658935 13 H 1.088353 5.940626 2.457890 4.305869 5.307578 14 H 4.602462 3.728426 6.004483 4.929160 2.705506 15 S 5.238433 3.283413 5.824320 4.368722 2.889779 16 O 4.890930 4.099988 5.985708 4.977729 3.367196 17 O 6.433661 3.310089 6.791546 4.940157 3.259190 18 H 4.925935 1.795855 5.562492 3.718454 1.080482 19 H 4.040228 5.103744 5.931794 5.612005 4.023523 11 12 13 14 15 11 C 0.000000 12 H 2.633592 0.000000 13 H 4.570896 2.494529 0.000000 14 H 1.080831 3.714412 5.561339 0.000000 15 S 3.640226 5.283928 6.185956 3.348904 0.000000 16 O 2.822979 4.416312 5.766652 2.687069 1.412379 17 O 4.600158 6.544808 7.428182 4.031188 1.411784 18 H 2.711014 4.930859 6.008929 2.098656 2.889575 19 H 1.081108 2.430637 4.760098 1.799407 4.393341 16 17 18 19 16 O 0.000000 17 O 2.604757 0.000000 18 H 3.195964 3.063664 0.000000 19 H 3.314648 5.409336 3.735458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428755 0.6173658 0.5509065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9733704660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114107033220E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069511 -0.000070537 -0.000161158 2 6 0.000016996 0.000041113 -0.000002232 3 6 -0.000239729 0.000109801 0.000236012 4 6 -0.000406924 0.000077913 0.000288671 5 6 -0.000392555 -0.000060953 0.000182984 6 6 -0.000139323 -0.000111983 -0.000030751 7 1 -0.000019233 0.000021310 0.000041292 8 1 0.000028295 -0.000004304 -0.000027515 9 1 0.000014404 0.000009591 -0.000005452 10 6 -0.000321353 0.000213951 0.000439917 11 6 -0.000615654 0.000140475 0.000472511 12 1 -0.000047525 -0.000012784 0.000024719 13 1 -0.000007866 -0.000017226 -0.000009115 14 1 -0.000054862 0.000019089 0.000047573 15 16 0.001222589 0.000063532 -0.000892792 16 8 0.001056331 0.000155714 -0.000532763 17 8 -0.000060087 -0.000603666 -0.000165639 18 1 -0.000037276 0.000024376 0.000042612 19 1 -0.000065739 0.000004589 0.000051124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222589 RMS 0.000317509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007073925 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 5.92176 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745462 -1.168092 -0.503071 2 6 0 -1.623059 -1.550941 0.136242 3 6 0 -0.713942 -0.580686 0.769852 4 6 0 -1.069568 0.857542 0.651234 5 6 0 -2.312637 1.188703 -0.064679 6 6 0 -3.101125 0.241522 -0.608240 7 1 0 0.659895 -2.050311 1.498529 8 1 0 -3.422169 -1.889067 -0.960244 9 1 0 -1.347698 -2.601786 0.223353 10 6 0 0.388785 -1.008071 1.411164 11 6 0 -0.298257 1.840824 1.146688 12 1 0 -2.561487 2.248155 -0.137324 13 1 0 -4.018907 0.488583 -1.138502 14 1 0 0.633533 1.673728 1.668252 15 16 0 2.133527 -0.138758 -0.749172 16 8 0 1.710684 1.207986 -0.780901 17 8 0 3.234108 -0.821385 -0.187928 18 1 0 1.065293 -0.359727 1.949078 19 1 0 -0.535546 2.890420 1.043040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468289 1.472872 0.000000 4 C 2.871277 2.524353 1.486284 0.000000 5 C 2.435982 2.832232 2.526461 1.472216 0.000000 6 C 1.457590 2.439643 2.876423 2.468396 1.346968 7 H 4.047365 2.705009 2.139672 3.487773 4.665917 8 H 1.089378 2.133871 3.469811 3.959224 3.392015 9 H 2.130003 1.089811 2.187500 3.496769 3.921974 10 C 3.676058 2.442877 1.345342 2.486926 3.781747 11 C 4.214747 3.778912 2.485661 1.344336 2.439345 12 H 3.440692 3.922833 3.498390 2.186653 1.090707 13 H 2.184035 3.394807 3.963325 3.469566 2.134155 14 H 4.920182 4.223476 2.775823 2.145003 3.452277 15 S 4.992456 4.109763 3.257424 3.635047 4.690315 16 O 5.057684 4.423423 3.388657 3.147002 4.086620 17 O 5.997897 4.922338 4.069690 4.695169 5.901019 18 H 4.603079 3.454360 2.145943 2.779167 4.226495 19 H 4.872957 4.661615 3.486407 2.138057 2.698321 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441440 2.492448 0.000000 10 C 4.221250 1.080462 4.574177 2.639355 0.000000 11 C 3.673365 4.022783 5.301894 4.657324 2.942478 12 H 2.130621 5.615170 4.305180 5.012514 4.658855 13 H 1.088366 5.940631 2.457863 4.305855 5.307402 14 H 4.602314 3.727998 6.004267 4.928797 2.705189 15 S 5.250338 3.298149 5.828713 4.373927 2.909790 16 O 4.910944 4.112962 5.997507 4.987644 3.385775 17 O 6.437516 3.313754 6.785458 4.932740 3.269221 18 H 4.925486 1.795945 5.562405 3.718532 1.080447 19 H 4.040493 5.103663 5.932052 5.612113 4.023449 11 12 13 14 15 11 C 0.000000 12 H 2.633784 0.000000 13 H 4.570983 2.494498 0.000000 14 H 1.080824 3.714596 5.561262 0.000000 15 S 3.664232 5.302345 6.196578 3.373281 0.000000 16 O 2.855158 4.443826 5.785640 2.715791 1.411921 17 O 4.620190 6.558472 7.431408 4.053885 1.411472 18 H 2.710262 4.930279 6.008482 2.097670 2.910412 19 H 1.081065 2.431091 4.760436 1.799437 4.417227 16 17 18 19 16 O 0.000000 17 O 2.605913 0.000000 18 H 3.213570 3.079558 0.000000 19 H 3.347073 5.431673 3.734574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334742 0.6140489 0.5487886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6261506005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115628497775E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063639 -0.000066107 -0.000143266 2 6 0.000018447 0.000039314 -0.000001388 3 6 -0.000221687 0.000102830 0.000217020 4 6 -0.000379219 0.000072789 0.000266783 5 6 -0.000364860 -0.000058992 0.000165559 6 6 -0.000131110 -0.000106383 -0.000025208 7 1 -0.000017185 0.000020196 0.000037191 8 1 0.000026241 -0.000003853 -0.000024384 9 1 0.000013780 0.000009439 -0.000005044 10 6 -0.000295408 0.000201206 0.000401692 11 6 -0.000576453 0.000129230 0.000436624 12 1 -0.000044039 -0.000012317 0.000022134 13 1 -0.000007484 -0.000016336 -0.000007952 14 1 -0.000052125 0.000017768 0.000044634 15 16 0.001138511 0.000057552 -0.000831104 16 8 0.001000102 0.000147759 -0.000482577 17 8 -0.000074674 -0.000560661 -0.000157099 18 1 -0.000035218 0.000022507 0.000039877 19 1 -0.000061257 0.000004062 0.000046510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138511 RMS 0.000295894 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007527442 at pt 95 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 6.19096 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744109 -1.169640 -0.506146 2 6 0 -1.622690 -1.550227 0.136161 3 6 0 -0.718578 -0.578405 0.774641 4 6 0 -1.077787 0.859131 0.656998 5 6 0 -2.320440 1.187650 -0.061037 6 6 0 -3.104214 0.239078 -0.608912 7 1 0 0.655701 -2.045304 1.507877 8 1 0 -3.416823 -1.891717 -0.967407 9 1 0 -1.344172 -2.600360 0.221913 10 6 0 0.382375 -1.003706 1.420040 11 6 0 -0.310795 1.843707 1.156300 12 1 0 -2.572864 2.246384 -0.131613 13 1 0 -4.021505 0.484252 -1.140923 14 1 0 0.620509 1.678186 1.679219 15 16 0 2.142444 -0.138045 -0.756160 16 8 0 1.727049 1.210551 -0.788706 17 8 0 3.233597 -0.831135 -0.190088 18 1 0 1.056832 -0.353581 1.958319 19 1 0 -0.551397 2.892743 1.055066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468349 1.472927 0.000000 4 C 2.871488 2.524519 1.486399 0.000000 5 C 2.436070 2.832263 2.526513 1.472306 0.000000 6 C 1.457643 2.439602 2.876414 2.468482 1.346945 7 H 4.047441 2.705139 2.139642 3.487795 4.665929 8 H 1.089359 2.133867 3.469877 3.959413 3.392060 9 H 2.129989 1.089819 2.187505 3.496904 3.922013 10 C 3.675952 2.442809 1.345183 2.486859 3.781645 11 C 4.214855 3.778961 2.485675 1.344236 2.439465 12 H 3.440758 3.922854 3.498443 2.186695 1.090695 13 H 2.184043 3.394754 3.963326 3.469659 2.134138 14 H 4.920019 4.223224 2.775539 2.144760 3.452288 15 S 5.000509 4.119069 3.274556 3.655306 4.707228 16 O 5.073106 4.438246 3.409620 3.175006 4.112444 17 O 5.995619 4.920067 4.076059 4.707715 5.910962 18 H 4.602900 3.454282 2.145628 2.778615 4.226009 19 H 4.873225 4.661763 3.486468 2.138018 2.698618 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442445 2.441574 2.492496 0.000000 10 C 4.221073 1.080439 4.574098 2.639276 0.000000 11 C 3.673418 4.022702 5.301975 4.657326 2.942415 12 H 2.130592 5.615170 4.305194 5.012543 4.658771 13 H 1.088379 5.940627 2.457840 4.305841 5.307231 14 H 4.602188 3.727596 6.004073 4.928455 2.704889 15 S 5.262255 3.312689 5.833134 4.379055 2.929687 16 O 4.931247 4.125854 6.009611 4.997679 3.404357 17 O 6.441166 3.317052 6.779170 4.925025 3.278988 18 H 4.925061 1.796032 5.562313 3.718594 1.080416 19 H 4.040747 5.103570 5.932295 5.612203 4.023364 11 12 13 14 15 11 C 0.000000 12 H 2.633975 0.000000 13 H 4.571074 2.494469 0.000000 14 H 1.080819 3.714780 5.561202 0.000000 15 S 3.688256 5.320685 6.207218 3.397948 0.000000 16 O 2.887343 4.471462 5.804950 2.744771 1.411496 17 O 4.640071 6.571874 7.434435 4.076668 1.411179 18 H 2.709560 4.929739 6.008058 2.096748 2.931452 19 H 1.081024 2.431526 4.760761 1.799467 4.441058 16 17 18 19 16 O 0.000000 17 O 2.607012 0.000000 18 H 3.231385 3.095483 0.000000 19 H 3.379436 5.453793 3.733750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7242290 0.6107642 0.5466704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2827688981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117045860562E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058483 -0.000061988 -0.000127559 2 6 0.000018848 0.000037297 0.000000291 3 6 -0.000205607 0.000095717 0.000200791 4 6 -0.000353194 0.000067620 0.000246820 5 6 -0.000338598 -0.000057077 0.000149593 6 6 -0.000122494 -0.000100793 -0.000021269 7 1 -0.000015535 0.000019072 0.000033782 8 1 0.000024385 -0.000003420 -0.000021639 9 1 0.000013050 0.000009219 -0.000004521 10 6 -0.000273021 0.000188382 0.000369109 11 6 -0.000538911 0.000118371 0.000403147 12 1 -0.000040745 -0.000011836 0.000019787 13 1 -0.000006976 -0.000015448 -0.000007055 14 1 -0.000049384 0.000016458 0.000041654 15 16 0.001062405 0.000053881 -0.000776506 16 8 0.000945903 0.000140150 -0.000436430 17 8 -0.000088254 -0.000519855 -0.000149702 18 1 -0.000033363 0.000020691 0.000037405 19 1 -0.000056992 0.000003557 0.000042300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062405 RMS 0.000276073 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008059067 at pt 95 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 6.46016 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742776 -1.171202 -0.509090 2 6 0 -1.622296 -1.549509 0.136123 3 6 0 -0.723203 -0.576125 0.779407 4 6 0 -1.086010 0.860689 0.662711 5 6 0 -2.328200 1.186558 -0.057498 6 6 0 -3.107309 0.236593 -0.609549 7 1 0 0.651614 -2.040281 1.517030 8 1 0 -3.411529 -1.894382 -0.974321 9 1 0 -1.340603 -2.598913 0.220534 10 6 0 0.376009 -0.999336 1.428831 11 6 0 -0.323340 1.846562 1.165819 12 1 0 -2.584158 2.244559 -0.126125 13 1 0 -4.024117 0.479867 -1.143288 14 1 0 0.607359 1.682641 1.690306 15 16 0 2.151347 -0.137306 -0.763202 16 8 0 1.743627 1.213206 -0.796277 17 8 0 3.232837 -0.840908 -0.192260 18 1 0 1.048280 -0.347478 1.967697 19 1 0 -0.567195 2.895020 1.066814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468403 1.472976 0.000000 4 C 2.871684 2.524668 1.486500 0.000000 5 C 2.436153 2.832288 2.526555 1.472388 0.000000 6 C 1.457691 2.439560 2.876399 2.468560 1.346924 7 H 4.047510 2.705259 2.139617 3.487811 4.665932 8 H 1.089339 2.133864 3.469936 3.959586 3.392103 9 H 2.129977 1.089828 2.187508 3.497025 3.922046 10 C 3.675852 2.442745 1.345037 2.486792 3.781541 11 C 4.214960 3.779002 2.485682 1.344147 2.439585 12 H 3.440820 3.922870 3.498485 2.186734 1.090683 13 H 2.184049 3.394702 3.963320 3.469744 2.134123 14 H 4.919874 4.222989 2.775276 2.144541 3.452307 15 S 5.008588 4.128375 3.291693 3.675554 4.724085 16 O 5.088781 4.453246 3.430705 3.203086 4.138392 17 O 5.993115 4.917547 4.082218 4.720048 5.920635 18 H 4.602727 3.454203 2.145335 2.778102 4.225553 19 H 4.873478 4.661895 3.486515 2.137983 2.698900 6 7 8 9 10 6 C 0.000000 7 H 4.882212 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441699 2.492544 0.000000 10 C 4.220902 1.080418 4.574023 2.639201 0.000000 11 C 3.673475 4.022615 5.302053 4.657321 2.942346 12 H 2.130566 5.615161 4.305208 5.012566 4.658683 13 H 1.088391 5.940613 2.457819 4.305827 5.307065 14 H 4.602081 3.727215 6.003898 4.928132 2.704606 15 S 5.274171 3.327157 5.837592 4.384172 2.949564 16 O 4.951790 4.138727 6.021996 5.007857 3.422985 17 O 6.444579 3.320073 6.772668 4.917045 3.288541 18 H 4.924658 1.796115 5.562218 3.718642 1.080391 19 H 4.040991 5.103468 5.932524 5.612277 4.023270 11 12 13 14 15 11 C 0.000000 12 H 2.634164 0.000000 13 H 4.571168 2.494441 0.000000 14 H 1.080814 3.714964 5.561158 0.000000 15 S 3.712267 5.338928 6.217855 3.422835 0.000000 16 O 2.919471 4.499169 5.824523 2.773908 1.411103 17 O 4.659750 6.584977 7.437223 4.099450 1.410905 18 H 2.708904 4.929234 6.007656 2.095886 2.952750 19 H 1.080986 2.431943 4.761073 1.799495 4.464798 16 17 18 19 16 O 0.000000 17 O 2.608058 0.000000 18 H 3.249429 3.111459 0.000000 19 H 3.411672 5.475643 3.732980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7151187 0.6075119 0.5445544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9431908960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118367021948E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053964 -0.000058167 -0.000113781 2 6 0.000018388 0.000035095 0.000002588 3 6 -0.000191292 0.000088477 0.000186976 4 6 -0.000328732 0.000062409 0.000228489 5 6 -0.000313748 -0.000055235 0.000134985 6 6 -0.000113655 -0.000095248 -0.000018577 7 1 -0.000014230 0.000017933 0.000030971 8 1 0.000022714 -0.000003001 -0.000019235 9 1 0.000012244 0.000008933 -0.000003916 10 6 -0.000253852 0.000175545 0.000341488 11 6 -0.000502762 0.000107978 0.000371546 12 1 -0.000037639 -0.000011355 0.000017667 13 1 -0.000006379 -0.000014564 -0.000006365 14 1 -0.000046627 0.000015177 0.000038650 15 16 0.000993437 0.000052115 -0.000728046 16 8 0.000893688 0.000132984 -0.000393591 17 8 -0.000100899 -0.000481099 -0.000143461 18 1 -0.000031712 0.000018933 0.000035210 19 1 -0.000052906 0.000003091 0.000038401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993437 RMS 0.000257842 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008681232 at pt 95 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 6.72936 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741460 -1.172776 -0.511914 2 6 0 -1.621892 -1.548797 0.136149 3 6 0 -0.727832 -0.573861 0.784180 4 6 0 -1.094227 0.862206 0.668372 5 6 0 -2.335904 1.185427 -0.054066 6 6 0 -3.110391 0.234073 -0.610171 7 1 0 0.647574 -2.035271 1.526074 8 1 0 -3.406279 -1.897057 -0.981012 9 1 0 -1.337024 -2.597457 0.219252 10 6 0 0.369650 -0.994985 1.437594 11 6 0 -0.335858 1.849375 1.175216 12 1 0 -2.595348 2.242683 -0.120859 13 1 0 -4.026712 0.475441 -1.145632 14 1 0 0.594136 1.687071 1.701444 15 16 0 2.160246 -0.136520 -0.770319 16 8 0 1.760396 1.215955 -0.803593 17 8 0 3.231815 -0.850693 -0.194454 18 1 0 1.039615 -0.341440 1.977247 19 1 0 -0.582895 2.897241 1.078257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468452 1.473020 0.000000 4 C 2.871864 2.524803 1.486588 0.000000 5 C 2.436231 2.832309 2.526587 1.472464 0.000000 6 C 1.457734 2.439518 2.876379 2.468632 1.346907 7 H 4.047573 2.705370 2.139596 3.487821 4.665928 8 H 1.089321 2.133862 3.469989 3.959745 3.392144 9 H 2.129967 1.089836 2.187510 3.497131 3.922075 10 C 3.675758 2.442685 1.344903 2.486724 3.781438 11 C 4.215059 3.779037 2.485684 1.344067 2.439702 12 H 3.440877 3.922881 3.498518 2.186771 1.090671 13 H 2.184053 3.394652 3.963308 3.469822 2.134110 14 H 4.919744 4.222768 2.775029 2.144344 3.452332 15 S 5.016704 4.137727 3.308887 3.695792 4.740879 16 O 5.104685 4.468427 3.451918 3.231205 4.164420 17 O 5.990370 4.914786 4.088174 4.732138 5.930008 18 H 4.602561 3.454124 2.145063 2.777624 4.225125 19 H 4.873713 4.662010 3.486551 2.137951 2.699167 6 7 8 9 10 6 C 0.000000 7 H 4.882189 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441817 2.492590 0.000000 10 C 4.220736 1.080400 4.573951 2.639131 0.000000 11 C 3.673533 4.022526 5.302127 4.657307 2.942273 12 H 2.130542 5.615142 4.305220 5.012585 4.658593 13 H 1.088403 5.940592 2.457801 4.305813 5.306902 14 H 4.601988 3.726854 6.003737 4.927824 2.704336 15 S 5.286076 3.341684 5.842095 4.389346 2.969525 16 O 4.972531 4.151649 6.034637 5.018200 3.441707 17 O 6.447722 3.322912 6.765933 4.908832 3.297937 18 H 4.924276 1.796195 5.562123 3.718679 1.080370 19 H 4.041224 5.103358 5.932738 5.612335 4.023169 11 12 13 14 15 11 C 0.000000 12 H 2.634350 0.000000 13 H 4.571262 2.494415 0.000000 14 H 1.080809 3.715145 5.561126 0.000000 15 S 3.736231 5.357059 6.228467 3.447869 0.000000 16 O 2.951471 4.526897 5.844310 2.803092 1.410736 17 O 4.679172 6.597744 7.439730 4.122139 1.410647 18 H 2.708292 4.928762 6.007273 2.095083 2.974378 19 H 1.080950 2.432343 4.761373 1.799521 4.488404 16 17 18 19 16 O 0.000000 17 O 2.609054 0.000000 18 H 3.267732 3.127517 0.000000 19 H 3.443704 5.497165 3.732261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7061228 0.6042921 0.5424430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6073598515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119599039485E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049993 -0.000054635 -0.000101700 2 6 0.000017243 0.000032728 0.000005319 3 6 -0.000178541 0.000081154 0.000175234 4 6 -0.000305727 0.000057156 0.000211533 5 6 -0.000290307 -0.000053484 0.000121646 6 6 -0.000104774 -0.000089796 -0.000016827 7 1 -0.000013237 0.000016778 0.000028686 8 1 0.000021212 -0.000002594 -0.000017122 9 1 0.000011389 0.000008592 -0.000003258 10 6 -0.000237611 0.000162765 0.000318236 11 6 -0.000467838 0.000098113 0.000341441 12 1 -0.000034717 -0.000010880 0.000015757 13 1 -0.000005727 -0.000013691 -0.000005833 14 1 -0.000043848 0.000013943 0.000035643 15 16 0.000930955 0.000051921 -0.000684855 16 8 0.000843469 0.000126318 -0.000353549 17 8 -0.000112703 -0.000444292 -0.000138383 18 1 -0.000030251 0.000017232 0.000033274 19 1 -0.000048979 0.000002674 0.000034758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930955 RMS 0.000241046 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009403263 at pt 95 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 6.99856 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740157 -1.174364 -0.514630 2 6 0 -1.621497 -1.548101 0.136259 3 6 0 -0.732479 -0.571628 0.788985 4 6 0 -1.102423 0.863673 0.673981 5 6 0 -2.343536 1.184254 -0.050741 6 6 0 -3.113442 0.231521 -0.610796 7 1 0 0.643521 -2.030300 1.535102 8 1 0 -3.401067 -1.899737 -0.987506 9 1 0 -1.333469 -2.596005 0.218100 10 6 0 0.363260 -0.990679 1.446393 11 6 0 -0.348311 1.852134 1.184459 12 1 0 -2.606414 2.240757 -0.115811 13 1 0 -4.029264 0.470983 -1.147985 14 1 0 0.580898 1.691456 1.712560 15 16 0 2.169154 -0.135668 -0.777537 16 8 0 1.777332 1.218804 -0.810629 17 8 0 3.230517 -0.860480 -0.196683 18 1 0 1.030808 -0.335492 1.987014 19 1 0 -0.598449 2.899398 1.089358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468496 1.473060 0.000000 4 C 2.872031 2.524923 1.486665 0.000000 5 C 2.436305 2.832327 2.526612 1.472534 0.000000 6 C 1.457774 2.439477 2.876355 2.468697 1.346891 7 H 4.047629 2.705473 2.139577 3.487826 4.665916 8 H 1.089303 2.133861 3.470037 3.959891 3.392182 9 H 2.129959 1.089844 2.187510 3.497224 3.922100 10 C 3.675669 2.442628 1.344779 2.486658 3.781334 11 C 4.215153 3.779064 2.485680 1.343997 2.439817 12 H 3.440929 3.922887 3.498542 2.186806 1.090659 13 H 2.184057 3.394602 3.963292 3.469894 2.134098 14 H 4.919625 4.222559 2.774797 2.144165 3.452362 15 S 5.024872 4.147170 3.326187 3.716020 4.757604 16 O 5.120799 4.483793 3.473265 3.259322 4.190487 17 O 5.987367 4.911793 4.093936 4.743958 5.939050 18 H 4.602401 3.454046 2.144810 2.777179 4.224721 19 H 4.873933 4.662110 3.486575 2.137921 2.699421 6 7 8 9 10 6 C 0.000000 7 H 4.882160 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441926 2.492636 0.000000 10 C 4.220575 1.080384 4.573883 2.639065 0.000000 11 C 3.673591 4.022434 5.302196 4.657287 2.942197 12 H 2.130520 5.615115 4.305231 5.012599 4.658500 13 H 1.088414 5.940563 2.457784 4.305800 5.306742 14 H 4.601906 3.726511 6.003588 4.927528 2.704082 15 S 5.297966 3.356410 5.846656 4.394646 2.989676 16 O 4.993429 4.164693 6.047512 5.028731 3.460573 17 O 6.450564 3.325674 6.758947 4.900414 3.307237 18 H 4.923913 1.796271 5.562026 3.718706 1.080352 19 H 4.041445 5.103244 5.932936 5.612379 4.023065 11 12 13 14 15 11 C 0.000000 12 H 2.634532 0.000000 13 H 4.571355 2.494390 0.000000 14 H 1.080804 3.715323 5.561103 0.000000 15 S 3.760108 5.375065 6.239041 3.472971 0.000000 16 O 2.983260 4.554601 5.864265 2.832197 1.410395 17 O 4.698280 6.610142 7.441921 4.144644 1.410403 18 H 2.707724 4.928317 6.006908 2.094341 2.996415 19 H 1.080914 2.432727 4.761658 1.799545 4.511823 16 17 18 19 16 O 0.000000 17 O 2.610000 0.000000 18 H 3.286327 3.143702 0.000000 19 H 3.475440 5.518294 3.731592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6972219 0.6011049 0.5403380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2752084709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120748365906E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.50D-08 Max=5.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046478 -0.000051391 -0.000091074 2 6 0.000015580 0.000030235 0.000008295 3 6 -0.000167168 0.000073771 0.000165272 4 6 -0.000284095 0.000051886 0.000195718 5 6 -0.000268250 -0.000051836 0.000109477 6 6 -0.000096034 -0.000084487 -0.000015737 7 1 -0.000012517 0.000015607 0.000026857 8 1 0.000019863 -0.000002201 -0.000015263 9 1 0.000010512 0.000008203 -0.000002583 10 6 -0.000224035 0.000150121 0.000298817 11 6 -0.000434059 0.000088839 0.000312616 12 1 -0.000031976 -0.000010416 0.000014037 13 1 -0.000005046 -0.000012837 -0.000005419 14 1 -0.000041058 0.000012763 0.000032667 15 16 0.000874401 0.000052982 -0.000646174 16 8 0.000795331 0.000120203 -0.000315970 17 8 -0.000123750 -0.000409354 -0.000134448 18 1 -0.000028984 0.000015590 0.000031591 19 1 -0.000045196 0.000002321 0.000031323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874401 RMS 0.000225570 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010236427 at pt 95 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 7.26776 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738865 -1.175967 -0.517245 2 6 0 -1.621126 -1.547430 0.136468 3 6 0 -0.737158 -0.569443 0.793850 4 6 0 -1.110586 0.865080 0.679534 5 6 0 -2.351083 1.183039 -0.047524 6 6 0 -3.116446 0.228942 -0.611436 7 1 0 0.639385 -2.025401 1.544208 8 1 0 -3.395888 -1.902418 -0.993825 9 1 0 -1.329967 -2.594570 0.217106 10 6 0 0.356792 -0.986444 1.455293 11 6 0 -0.360658 1.854827 1.193507 12 1 0 -2.617336 2.238782 -0.110977 13 1 0 -4.031749 0.466505 -1.150372 14 1 0 0.567706 1.695779 1.723575 15 16 0 2.178081 -0.134728 -0.784877 16 8 0 1.794417 1.221762 -0.817357 17 8 0 3.228929 -0.870260 -0.198960 18 1 0 1.021823 -0.329662 1.997050 19 1 0 -0.613801 2.901484 1.100068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468536 1.473095 0.000000 4 C 2.872184 2.525030 1.486732 0.000000 5 C 2.436374 2.832341 2.526630 1.472598 0.000000 6 C 1.457810 2.439435 2.876328 2.468755 1.346877 7 H 4.047678 2.705568 2.139560 3.487827 4.665897 8 H 1.089285 2.133860 3.470079 3.960023 3.392219 9 H 2.129953 1.089852 2.187509 3.497306 3.922122 10 C 3.675584 2.442574 1.344665 2.486592 3.781231 11 C 4.215240 3.779082 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498559 2.186839 1.090647 13 H 2.184059 3.394554 3.963271 3.469959 2.134088 14 H 4.919512 4.222357 2.774579 2.144002 3.452394 15 S 5.033107 4.156751 3.343647 3.736234 4.774257 16 O 5.137101 4.499349 3.494750 3.287392 4.216552 17 O 5.984089 4.908575 4.099514 4.755476 5.947732 18 H 4.602248 3.453970 2.144575 2.776765 4.224340 19 H 4.874136 4.662195 3.486592 2.137893 2.699661 6 7 8 9 10 6 C 0.000000 7 H 4.882124 0.000000 8 H 2.183348 4.768665 0.000000 9 H 3.442414 2.442028 2.492681 0.000000 10 C 4.220417 1.080368 4.573817 2.639003 0.000000 11 C 3.673648 4.022343 5.302257 4.657258 2.942122 12 H 2.130499 5.615080 4.305242 5.012609 4.658404 13 H 1.088424 5.940526 2.457768 4.305787 5.306585 14 H 4.601832 3.726189 6.003446 4.927241 2.703845 15 S 5.309836 3.371478 5.851284 4.400136 3.010128 16 O 5.014446 4.177936 6.060603 5.039472 3.479637 17 O 6.453075 3.328472 6.751694 4.891819 3.316508 18 H 4.923567 1.796344 5.561931 3.718726 1.080337 19 H 4.041653 5.103129 5.933117 5.612408 4.022961 11 12 13 14 15 11 C 0.000000 12 H 2.634710 0.000000 13 H 4.571445 2.494368 0.000000 14 H 1.080799 3.715498 5.561085 0.000000 15 S 3.783851 5.392932 6.249565 3.498055 0.000000 16 O 3.014746 4.582234 5.884346 2.861092 1.410077 17 O 4.717012 6.622138 7.443761 4.166870 1.410173 18 H 2.707199 4.927897 6.006558 2.093663 3.018948 19 H 1.080881 2.433097 4.761929 1.799567 4.534997 16 17 18 19 16 O 0.000000 17 O 2.610900 0.000000 18 H 3.305254 3.160067 0.000000 19 H 3.506779 5.538962 3.730971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883980 0.5979505 0.5382414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9466705400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121821047903E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.17D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043338 -0.000048428 -0.000081712 2 6 0.000013546 0.000027645 0.000011370 3 6 -0.000156997 0.000066374 0.000156842 4 6 -0.000263777 0.000046628 0.000180887 5 6 -0.000247552 -0.000050283 0.000098386 6 6 -0.000087583 -0.000079382 -0.000015092 7 1 -0.000012039 0.000014426 0.000025424 8 1 0.000018650 -0.000001824 -0.000013623 9 1 0.000009630 0.000007775 -0.000001913 10 6 -0.000212882 0.000137704 0.000282735 11 6 -0.000401414 0.000080192 0.000284947 12 1 -0.000029412 -0.000009961 0.000012492 13 1 -0.000004371 -0.000012010 -0.000005077 14 1 -0.000038269 0.000011651 0.000029752 15 16 0.000823296 0.000055039 -0.000611322 16 8 0.000749417 0.000114647 -0.000280683 17 8 -0.000134119 -0.000376234 -0.000131631 18 1 -0.000027906 0.000014007 0.000030143 19 1 -0.000041556 0.000002035 0.000028076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823296 RMS 0.000211330 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011191254 at pt 95 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 7.53695 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737583 -1.177585 -0.519768 2 6 0 -1.620795 -1.546796 0.136791 3 6 0 -0.741885 -0.567324 0.798800 4 6 0 -1.118698 0.866418 0.685023 5 6 0 -2.358530 1.181780 -0.044417 6 6 0 -3.119392 0.226339 -0.612103 7 1 0 0.635097 -2.020603 1.553487 8 1 0 -3.390739 -1.905097 -0.999992 9 1 0 -1.326547 -2.593167 0.216293 10 6 0 0.350203 -0.982307 1.464359 11 6 0 -0.372854 1.857443 1.202315 12 1 0 -2.628096 2.236760 -0.106356 13 1 0 -4.034151 0.462016 -1.152806 14 1 0 0.554623 1.700021 1.734406 15 16 0 2.187040 -0.133677 -0.792358 16 8 0 1.811628 1.224837 -0.823746 17 8 0 3.227037 -0.880024 -0.201303 18 1 0 1.012622 -0.323979 2.007413 19 1 0 -0.628887 2.903492 1.110331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468572 1.473127 0.000000 4 C 2.872326 2.525125 1.486791 0.000000 5 C 2.436440 2.832352 2.526642 1.472657 0.000000 6 C 1.457843 2.439394 2.876298 2.468808 1.346865 7 H 4.047720 2.705655 2.139545 3.487824 4.665872 8 H 1.089267 2.133860 3.470118 3.960144 3.392254 9 H 2.129948 1.089860 2.187507 3.497375 3.922140 10 C 3.675502 2.442523 1.344558 2.486528 3.781127 11 C 4.215318 3.779093 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498568 2.186869 1.090634 13 H 2.184060 3.394507 3.963246 3.470017 2.134078 14 H 4.919404 4.222160 2.774373 2.143853 3.452427 15 S 5.041424 4.166513 3.361315 3.756428 4.790830 16 O 5.153577 4.515098 3.516380 3.315367 4.242574 17 O 5.980522 4.905137 4.104916 4.766660 5.956023 18 H 4.602100 3.453895 2.144355 2.776380 4.223978 19 H 4.874321 4.662266 3.486600 2.137867 2.699889 6 7 8 9 10 6 C 0.000000 7 H 4.882081 0.000000 8 H 2.183370 4.768748 0.000000 9 H 3.442404 2.442123 2.492725 0.000000 10 C 4.220262 1.080354 4.573753 2.638945 0.000000 11 C 3.673702 4.022254 5.302310 4.657220 2.942051 12 H 2.130480 5.615037 4.305251 5.012616 4.658305 13 H 1.088434 5.940480 2.457754 4.305775 5.306429 14 H 4.601764 3.725889 6.003307 4.926960 2.703627 15 S 5.321685 3.387035 5.855994 4.405878 3.030993 16 O 5.035549 4.191461 6.073893 5.050443 3.498953 17 O 6.455227 3.331421 6.744156 4.883070 3.325818 18 H 4.923236 1.796415 5.561835 3.718741 1.080325 19 H 4.041849 5.103014 5.933280 5.612423 4.022859 11 12 13 14 15 11 C 0.000000 12 H 2.634884 0.000000 13 H 4.571532 2.494346 0.000000 14 H 1.080795 3.715669 5.561070 0.000000 15 S 3.807406 5.410647 6.260032 3.523034 0.000000 16 O 3.045830 4.609749 5.904516 2.889637 1.409780 17 O 4.735302 6.633697 7.445219 4.188722 1.409955 18 H 2.706720 4.927497 6.006221 2.093053 3.042070 19 H 1.080848 2.433453 4.762186 1.799586 4.557858 16 17 18 19 16 O 0.000000 17 O 2.611753 0.000000 18 H 3.324561 3.176672 0.000000 19 H 3.537606 5.559094 3.730400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6796352 0.5948292 0.5361549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6216959154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122822874686E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040502 -0.000045760 -0.000073417 2 6 0.000011274 0.000024997 0.000014400 3 6 -0.000147880 0.000059015 0.000149727 4 6 -0.000244727 0.000041409 0.000166931 5 6 -0.000228215 -0.000048835 0.000088299 6 6 -0.000079544 -0.000074511 -0.000014722 7 1 -0.000011771 0.000013239 0.000024332 8 1 0.000017555 -0.000001465 -0.000012173 9 1 0.000008767 0.000007320 -0.000001269 10 6 -0.000203921 0.000125602 0.000269532 11 6 -0.000369944 0.000072206 0.000258415 12 1 -0.000027020 -0.000009518 0.000011109 13 1 -0.000003720 -0.000011216 -0.000004787 14 1 -0.000035503 0.000010612 0.000026929 15 16 0.000777191 0.000057855 -0.000579709 16 8 0.000705888 0.000109650 -0.000247627 17 8 -0.000143859 -0.000344907 -0.000129874 18 1 -0.000027009 0.000012489 0.000028902 19 1 -0.000038063 0.000001819 0.000025001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777191 RMS 0.000198265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012278253 at pt 143 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 7.80614 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736311 -1.179220 -0.522205 2 6 0 -1.620517 -1.546209 0.137240 3 6 0 -0.746674 -0.565287 0.803857 4 6 0 -1.126743 0.867676 0.690437 5 6 0 -2.365863 1.180475 -0.041422 6 6 0 -3.122269 0.223713 -0.612801 7 1 0 0.630586 -2.015940 1.563033 8 1 0 -3.385618 -1.907769 -1.006024 9 1 0 -1.323233 -2.591810 0.215677 10 6 0 0.343447 -0.978299 1.473655 11 6 0 -0.384850 1.859973 1.210834 12 1 0 -2.638673 2.234690 -0.101943 13 1 0 -4.036456 0.457525 -1.155297 14 1 0 0.541717 1.704166 1.744972 15 16 0 2.196040 -0.132493 -0.799997 16 8 0 1.828946 1.228040 -0.829765 17 8 0 3.224826 -0.889761 -0.203730 18 1 0 1.003162 -0.318474 2.018161 19 1 0 -0.643643 2.905418 1.120084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468605 1.473156 0.000000 4 C 2.872455 2.525209 1.486842 0.000000 5 C 2.436503 2.832360 2.526649 1.472712 0.000000 6 C 1.457873 2.439354 2.876264 2.468855 1.346854 7 H 4.047754 2.705734 2.139530 3.487818 4.665839 8 H 1.089249 2.133860 3.470152 3.960251 3.392286 9 H 2.129945 1.089867 2.187504 3.497434 3.922156 10 C 3.675423 2.442474 1.344459 2.486465 3.781021 11 C 4.215387 3.779094 2.485645 1.343827 2.440138 12 H 3.441066 3.922887 3.498571 2.186898 1.090622 13 H 2.184060 3.394461 3.963218 3.470070 2.134070 14 H 4.919297 4.221966 2.774178 2.143716 3.452460 15 S 5.049841 4.176496 3.379234 3.776588 4.807316 16 O 5.170209 4.531043 3.538158 3.343199 4.268510 17 O 5.976652 4.901483 4.110149 4.777476 5.963894 18 H 4.601957 3.453823 2.144150 2.776022 4.223632 19 H 4.874489 4.662322 3.486603 2.137843 2.700105 6 7 8 9 10 6 C 0.000000 7 H 4.882031 0.000000 8 H 2.183390 4.768820 0.000000 9 H 3.442394 2.442212 2.492769 0.000000 10 C 4.220109 1.080342 4.573691 2.638891 0.000000 11 C 3.673752 4.022171 5.302353 4.657174 2.941985 12 H 2.130462 5.614985 4.305259 5.012620 4.658201 13 H 1.088442 5.940423 2.457741 4.305762 5.306272 14 H 4.601699 3.725613 6.003167 4.926681 2.703432 15 S 5.333511 3.403223 5.860799 4.411929 3.052374 16 O 5.056706 4.205349 6.087368 5.061663 3.518577 17 O 6.456995 3.334638 6.736319 4.874189 3.335238 18 H 4.922918 1.796482 5.561740 3.718752 1.080315 19 H 4.042031 5.102904 5.933424 5.612424 4.022761 11 12 13 14 15 11 C 0.000000 12 H 2.635054 0.000000 13 H 4.571614 2.494327 0.000000 14 H 1.080790 3.715835 5.561056 0.000000 15 S 3.830712 5.428193 6.270436 3.547812 0.000000 16 O 3.076407 4.637099 5.924745 2.917692 1.409501 17 O 4.753082 6.644785 7.446266 4.210103 1.409748 18 H 2.706287 4.927114 6.005894 2.092520 3.065871 19 H 1.080816 2.433797 4.762427 1.799602 4.580329 16 17 18 19 16 O 0.000000 17 O 2.612562 0.000000 18 H 3.344295 3.193581 0.000000 19 H 3.567801 5.578613 3.729878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6709205 0.5917418 0.5340803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3002647209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123759470815E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037923 -0.000043361 -0.000066068 2 6 0.000008864 0.000022322 0.000017334 3 6 -0.000139659 0.000051747 0.000143734 4 6 -0.000226914 0.000036271 0.000153793 5 6 -0.000210206 -0.000047471 0.000079149 6 6 -0.000072019 -0.000069944 -0.000014492 7 1 -0.000011679 0.000012061 0.000023518 8 1 0.000016569 -0.000001128 -0.000010891 9 1 0.000007933 0.000006849 -0.000000664 10 6 -0.000196927 0.000113915 0.000258767 11 6 -0.000339735 0.000064888 0.000233053 12 1 -0.000024799 -0.000009086 0.000009870 13 1 -0.000003109 -0.000010464 -0.000004532 14 1 -0.000032782 0.000009650 0.000024224 15 16 0.000735665 0.000061242 -0.000550803 16 8 0.000664909 0.000105152 -0.000216815 17 8 -0.000153025 -0.000315347 -0.000129113 18 1 -0.000026287 0.000011036 0.000027844 19 1 -0.000034723 0.000001667 0.000022092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735665 RMS 0.000186325 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 63 Maximum DWI gradient std dev = 0.013501239 at pt 143 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.07533 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735050 -1.180875 -0.524560 2 6 0 -1.620306 -1.545680 0.137824 3 6 0 -0.751535 -0.563349 0.809040 4 6 0 -1.134700 0.868846 0.695765 5 6 0 -2.373067 1.179122 -0.038539 6 6 0 -3.125068 0.221069 -0.613535 7 1 0 0.625783 -2.011447 1.572932 8 1 0 -3.380525 -1.910432 -1.011935 9 1 0 -1.320049 -2.590512 0.215274 10 6 0 0.336478 -0.974447 1.483241 11 6 0 -0.396595 1.862406 1.219011 12 1 0 -2.649045 2.232574 -0.097737 13 1 0 -4.038653 0.453041 -1.157846 14 1 0 0.529055 1.708200 1.755190 15 16 0 2.205088 -0.131156 -0.807803 16 8 0 1.846350 1.231381 -0.835387 17 8 0 3.222284 -0.899461 -0.206259 18 1 0 0.993402 -0.313178 2.029352 19 1 0 -0.657998 2.907255 1.129261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468635 1.473183 0.000000 4 C 2.872572 2.525281 1.486886 0.000000 5 C 2.436562 2.832366 2.526650 1.472762 0.000000 6 C 1.457902 2.439314 2.876228 2.468896 1.346845 7 H 4.047780 2.705806 2.139515 3.487808 4.665798 8 H 1.089231 2.133860 3.470183 3.960347 3.392316 9 H 2.129944 1.089875 2.187500 3.497482 3.922169 10 C 3.675346 2.442429 1.344366 2.486405 3.780914 11 C 4.215445 3.779085 2.485628 1.343781 2.440237 12 H 3.441106 3.922881 3.498567 2.186925 1.090610 13 H 2.184059 3.394415 3.963185 3.470117 2.134062 14 H 4.919187 4.221773 2.773995 2.143590 3.452492 15 S 5.058370 4.186733 3.397440 3.796697 4.823702 16 O 5.186985 4.547187 3.560085 3.370833 4.294319 17 O 5.972466 4.897620 4.115221 4.787888 5.971314 18 H 4.601818 3.453753 2.143958 2.775690 4.223299 19 H 4.874637 4.662362 3.486601 2.137821 2.700308 6 7 8 9 10 6 C 0.000000 7 H 4.881972 0.000000 8 H 2.183409 4.768883 0.000000 9 H 3.442384 2.442297 2.492812 0.000000 10 C 4.219956 1.080329 4.573629 2.638843 0.000000 11 C 3.673797 4.022095 5.302383 4.657117 2.941929 12 H 2.130445 5.614922 4.305266 5.012621 4.658092 13 H 1.088450 5.940355 2.457728 4.305751 5.306114 14 H 4.601634 3.725366 6.003024 4.926404 2.703264 15 S 5.345313 3.420176 5.865711 4.418338 3.074366 16 O 5.077888 4.219682 6.101014 5.073148 3.538562 17 O 6.458355 3.338241 6.728170 4.865196 3.344834 18 H 4.922608 1.796547 5.561644 3.718761 1.080307 19 H 4.042199 5.102800 5.933547 5.612409 4.022672 11 12 13 14 15 11 C 0.000000 12 H 2.635220 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080784 3.715997 5.561040 0.000000 15 S 3.853702 5.445551 6.280774 3.572290 0.000000 16 O 3.106371 4.664235 5.945003 2.945116 1.409241 17 O 4.770282 6.655369 7.446879 4.230917 1.409552 18 H 2.705903 4.926742 6.005574 2.092069 3.090431 19 H 1.080785 2.434130 4.762653 1.799615 4.602328 16 17 18 19 16 O 0.000000 17 O 2.613328 0.000000 18 H 3.364508 3.210857 0.000000 19 H 3.597242 5.597436 3.729407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6622441 0.5886896 0.5320195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9824022388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124636331093E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035572 -0.000041242 -0.000059528 2 6 0.000006407 0.000019660 0.000020079 3 6 -0.000132194 0.000044629 0.000138725 4 6 -0.000210303 0.000031265 0.000141430 5 6 -0.000193514 -0.000046195 0.000070881 6 6 -0.000065056 -0.000065693 -0.000014332 7 1 -0.000011741 0.000010901 0.000022936 8 1 0.000015677 -0.000000818 -0.000009753 9 1 0.000007138 0.000006369 -0.000000105 10 6 -0.000191649 0.000102752 0.000249994 11 6 -0.000310890 0.000058225 0.000208933 12 1 -0.000022746 -0.000008665 0.000008767 13 1 -0.000002553 -0.000009755 -0.000004296 14 1 -0.000030129 0.000008768 0.000021661 15 16 0.000698284 0.000065018 -0.000524135 16 8 0.000626617 0.000101088 -0.000188294 17 8 -0.000161647 -0.000287533 -0.000129247 18 1 -0.000025728 0.000009653 0.000026932 19 1 -0.000031546 0.000001575 0.000019349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698284 RMS 0.000175459 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014865700 at pt 143 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.34452 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733803 -1.182551 -0.526836 2 6 0 -1.620174 -1.545221 0.138551 3 6 0 -0.756481 -0.561529 0.814365 4 6 0 -1.142550 0.869917 0.700993 5 6 0 -2.380127 1.177719 -0.035773 6 6 0 -3.127782 0.218407 -0.614306 7 1 0 0.620621 -2.007156 1.583264 8 1 0 -3.375463 -1.913082 -1.017736 9 1 0 -1.317013 -2.589289 0.215090 10 6 0 0.329258 -0.970779 1.493169 11 6 0 -0.408036 1.864733 1.226797 12 1 0 -2.659194 2.230412 -0.093737 13 1 0 -4.040737 0.448572 -1.160452 14 1 0 0.516703 1.712108 1.764985 15 16 0 2.214188 -0.129646 -0.815780 16 8 0 1.863818 1.234869 -0.840585 17 8 0 3.219399 -0.909111 -0.208909 18 1 0 0.983303 -0.308122 2.041036 19 1 0 -0.671881 2.909002 1.137797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468662 1.473207 0.000000 4 C 2.872678 2.525343 1.486923 0.000000 5 C 2.436618 2.832370 2.526646 1.472808 0.000000 6 C 1.457928 2.439274 2.876189 2.468931 1.346837 7 H 4.047797 2.705871 2.139499 3.487796 4.665747 8 H 1.089213 2.133861 3.470210 3.960432 3.392344 9 H 2.129944 1.089882 2.187496 3.497520 3.922180 10 C 3.675270 2.442387 1.344280 2.486347 3.780803 11 C 4.215491 3.779066 2.485611 1.343740 2.440330 12 H 3.441142 3.922872 3.498557 2.186950 1.090597 13 H 2.184058 3.394370 3.963148 3.470159 2.134054 14 H 4.919073 4.221578 2.773824 2.143474 3.452524 15 S 5.067022 4.197253 3.415958 3.816728 4.839973 16 O 5.203891 4.563530 3.582160 3.398220 4.319960 17 O 5.967953 4.893550 4.120137 4.797860 5.978254 18 H 4.601681 3.453687 2.143778 2.775382 4.222975 19 H 4.874765 4.662387 3.486595 2.137801 2.700502 6 7 8 9 10 6 C 0.000000 7 H 4.881902 0.000000 8 H 2.183426 4.768935 0.000000 9 H 3.442374 2.442377 2.492856 0.000000 10 C 4.219802 1.080318 4.573569 2.638800 0.000000 11 C 3.673835 4.022030 5.302399 4.657048 2.941884 12 H 2.130430 5.614847 4.305272 5.012619 4.657976 13 H 1.088458 5.940273 2.457716 4.305739 5.305951 14 H 4.601569 3.725150 6.002874 4.926124 2.703128 15 S 5.357086 3.438010 5.870743 4.425146 3.097049 16 O 5.099065 4.234537 6.114822 5.084911 3.558955 17 O 6.459284 3.342339 6.719700 4.856110 3.354667 18 H 4.922305 1.796610 5.561549 3.718770 1.080300 19 H 4.042352 5.102706 5.933647 5.612377 4.022594 11 12 13 14 15 11 C 0.000000 12 H 2.635383 0.000000 13 H 4.571760 2.494294 0.000000 14 H 1.080779 3.716155 5.561022 0.000000 15 S 3.876303 5.462698 6.291043 3.596368 0.000000 16 O 3.135621 4.691111 5.965262 2.971780 1.408997 17 O 4.786831 6.665413 7.447035 4.251072 1.409365 18 H 2.705570 4.926378 6.005256 2.091710 3.115819 19 H 1.080755 2.434455 4.762863 1.799625 4.623768 16 17 18 19 16 O 0.000000 17 O 2.614052 0.000000 18 H 3.385243 3.228555 0.000000 19 H 3.625808 5.615484 3.728989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535999 0.5856745 0.5299748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6681904701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125458798450E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033412 -0.000039384 -0.000053684 2 6 0.000003985 0.000017042 0.000022614 3 6 -0.000125355 0.000037730 0.000134533 4 6 -0.000194865 0.000026422 0.000129862 5 6 -0.000178089 -0.000044989 0.000063418 6 6 -0.000058703 -0.000061792 -0.000014171 7 1 -0.000011916 0.000009779 0.000022529 8 1 0.000014870 -0.000000536 -0.000008742 9 1 0.000006393 0.000005890 0.000000400 10 6 -0.000187831 0.000092200 0.000242769 11 6 -0.000283516 0.000052203 0.000186113 12 1 -0.000020852 -0.000008253 0.000007784 13 1 -0.000002055 -0.000009097 -0.000004075 14 1 -0.000027566 0.000007963 0.000019258 15 16 0.000664506 0.000069002 -0.000499234 16 8 0.000591139 0.000097404 -0.000162116 17 8 -0.000169701 -0.000261455 -0.000130181 18 1 -0.000025311 0.000008349 0.000026140 19 1 -0.000028545 0.000001522 0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664506 RMS 0.000165603 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016367445 at pt 143 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.61370 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732572 -1.184250 -0.529034 2 6 0 -1.620128 -1.544841 0.139425 3 6 0 -0.761517 -0.559840 0.819841 4 6 0 -1.150270 0.870884 0.706105 5 6 0 -2.387028 1.176266 -0.033124 6 6 0 -3.130405 0.215730 -0.615111 7 1 0 0.615046 -2.003096 1.594092 8 1 0 -3.370435 -1.915719 -1.023434 9 1 0 -1.314142 -2.588152 0.215132 10 6 0 0.321751 -0.967320 1.503478 11 6 0 -0.419124 1.866947 1.234142 12 1 0 -2.669097 2.228208 -0.089942 13 1 0 -4.042705 0.444124 -1.163107 14 1 0 0.504723 1.715877 1.774285 15 16 0 2.223337 -0.127945 -0.823923 16 8 0 1.881333 1.238512 -0.845343 17 8 0 3.216161 -0.918699 -0.211699 18 1 0 0.972832 -0.303334 2.053252 19 1 0 -0.685225 2.910654 1.145632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872773 2.525394 1.486955 0.000000 5 C 2.436671 2.832372 2.526637 1.472850 0.000000 6 C 1.457952 2.439236 2.876147 2.468962 1.346829 7 H 4.047805 2.705930 2.139481 3.487782 4.665686 8 H 1.089195 2.133862 3.470233 3.960504 3.392370 9 H 2.129946 1.089889 2.187491 3.497547 3.922188 10 C 3.675195 2.442348 1.344199 2.486291 3.780687 11 C 4.215522 3.779035 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498539 2.186974 1.090584 13 H 2.184055 3.394326 3.963107 3.470195 2.134048 14 H 4.918953 4.221379 2.773665 2.143367 3.452554 15 S 5.075803 4.208070 3.434800 3.836648 4.856109 16 O 5.220914 4.580071 3.604381 3.425311 4.345397 17 O 5.963107 4.889277 4.124898 4.807358 5.984688 18 H 4.601547 3.453624 2.143611 2.775096 4.222658 19 H 4.874871 4.662395 3.486586 2.137782 2.700685 6 7 8 9 10 6 C 0.000000 7 H 4.881820 0.000000 8 H 2.183441 4.768977 0.000000 9 H 3.442364 2.442456 2.492900 0.000000 10 C 4.219645 1.080307 4.573509 2.638765 0.000000 11 C 3.673866 4.021977 5.302399 4.656967 2.941855 12 H 2.130417 5.614757 4.305277 5.012614 4.657850 13 H 1.088464 5.940175 2.457705 4.305728 5.305782 14 H 4.601501 3.724970 6.002713 4.925840 2.703029 15 S 5.368824 3.456817 5.875902 4.432382 3.120477 16 O 5.120215 4.249982 6.128781 5.096962 3.579797 17 O 6.459765 3.347028 6.710902 4.846948 3.364788 18 H 4.922006 1.796672 5.561452 3.718781 1.080295 19 H 4.042491 5.102623 5.933723 5.612329 4.022529 11 12 13 14 15 11 C 0.000000 12 H 2.635543 0.000000 13 H 4.571822 2.494280 0.000000 14 H 1.080773 3.716310 5.561000 0.000000 15 S 3.898439 5.479608 6.301237 3.619946 0.000000 16 O 3.164063 4.717684 5.985503 2.997563 1.408770 17 O 4.802664 6.674887 7.446717 4.270483 1.409187 18 H 2.705291 4.926016 6.004937 2.091450 3.142079 19 H 1.080726 2.434774 4.763057 1.799631 4.644563 16 17 18 19 16 O 0.000000 17 O 2.614733 0.000000 18 H 3.406540 3.246722 0.000000 19 H 3.653390 5.632682 3.728625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6449864 0.5826990 0.5279486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3577667649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126231991564E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031442 -0.000037770 -0.000048454 2 6 0.000001661 0.000014503 0.000024920 3 6 -0.000119003 0.000031114 0.000131015 4 6 -0.000180534 0.000021806 0.000119060 5 6 -0.000163914 -0.000043844 0.000056725 6 6 -0.000052954 -0.000058253 -0.000013987 7 1 -0.000012185 0.000008711 0.000022244 8 1 0.000014134 -0.000000286 -0.000007842 9 1 0.000005701 0.000005418 0.000000854 10 6 -0.000185167 0.000082368 0.000236664 11 6 -0.000257718 0.000046777 0.000164684 12 1 -0.000019118 -0.000007853 0.000006914 13 1 -0.000001621 -0.000008492 -0.000003862 14 1 -0.000025118 0.000007230 0.000017022 15 16 0.000633826 0.000073092 -0.000475622 16 8 0.000558525 0.000093914 -0.000138310 17 8 -0.000177218 -0.000237058 -0.000131816 18 1 -0.000025016 0.000007123 0.000025402 19 1 -0.000025724 0.000001499 0.000014388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633826 RMS 0.000156681 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018011753 at pt 191 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.88288 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731360 -1.185973 -0.531154 2 6 0 -1.620176 -1.544548 0.140448 3 6 0 -0.766648 -0.558295 0.825473 4 6 0 -1.157842 0.871739 0.711086 5 6 0 -2.393758 1.174762 -0.030593 6 6 0 -3.132934 0.213040 -0.615948 7 1 0 0.609014 -1.999292 1.605460 8 1 0 -3.365445 -1.918339 -1.029033 9 1 0 -1.311449 -2.587113 0.215401 10 6 0 0.313936 -0.964091 1.514194 11 6 0 -0.429815 1.869041 1.241005 12 1 0 -2.678740 2.225962 -0.086348 13 1 0 -4.044555 0.439705 -1.165800 14 1 0 0.493171 1.719498 1.783030 15 16 0 2.232530 -0.126043 -0.832219 16 8 0 1.898879 1.242316 -0.849650 17 8 0 3.212562 -0.928212 -0.214647 18 1 0 0.961967 -0.298833 2.066023 19 1 0 -0.697971 2.912211 1.152715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468706 1.473250 0.000000 4 C 2.872856 2.525435 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472889 0.000000 6 C 1.457974 2.439198 2.876101 2.468986 1.346822 7 H 4.047803 2.705983 2.139463 3.487765 4.665612 8 H 1.089177 2.133863 3.470254 3.960564 3.392393 9 H 2.129949 1.089895 2.187487 3.497564 3.922195 10 C 3.675120 2.442314 1.344123 2.486238 3.780564 11 C 4.215539 3.778991 2.485574 1.343669 2.440504 12 H 3.441210 3.922848 3.498514 2.186996 1.090570 13 H 2.184052 3.394282 3.963060 3.470226 2.134041 14 H 4.918822 4.221174 2.773517 2.143269 3.452582 15 S 5.084712 4.219192 3.453962 3.856421 4.872088 16 O 5.238047 4.596809 3.626744 3.452067 4.370601 17 O 5.957921 4.884805 4.129504 4.816351 5.990593 18 H 4.601414 3.453565 2.143454 2.774831 4.222343 19 H 4.874956 4.662386 3.486576 2.137765 2.700859 6 7 8 9 10 6 C 0.000000 7 H 4.881725 0.000000 8 H 2.183455 4.769008 0.000000 9 H 3.442354 2.442535 2.492945 0.000000 10 C 4.219484 1.080297 4.573449 2.638738 0.000000 11 C 3.673889 4.021939 5.302381 4.656871 2.941841 12 H 2.130405 5.614652 4.305282 5.012607 4.657711 13 H 1.088470 5.940058 2.457695 4.305718 5.305605 14 H 4.601429 3.724829 6.002539 4.925547 2.702970 15 S 5.380516 3.476657 5.881190 4.440063 3.144675 16 O 5.141319 4.266069 6.142885 5.109311 3.601116 17 O 6.459785 3.352382 6.701773 4.837724 3.375236 18 H 4.921707 1.796734 5.561355 3.718796 1.080291 19 H 4.042615 5.102553 5.933772 5.612260 4.022478 11 12 13 14 15 11 C 0.000000 12 H 2.635702 0.000000 13 H 4.571876 2.494270 0.000000 14 H 1.080767 3.716463 5.560973 0.000000 15 S 3.920038 5.496255 6.311350 3.642927 0.000000 16 O 3.191620 4.743921 6.005709 3.022370 1.408557 17 O 4.817723 6.683765 7.445914 4.289076 1.409019 18 H 2.705068 4.925652 6.004613 2.091296 3.169226 19 H 1.080697 2.435089 4.763236 1.799633 4.664631 16 17 18 19 16 O 0.000000 17 O 2.615375 0.000000 18 H 3.428425 3.265387 0.000000 19 H 3.679897 5.648964 3.728315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6364068 0.5797659 0.5259432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0513267747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126960694915E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029641 -0.000036383 -0.000043734 2 6 -0.000000511 0.000012072 0.000026971 3 6 -0.000113008 0.000024864 0.000128013 4 6 -0.000167244 0.000017470 0.000109025 5 6 -0.000150928 -0.000042751 0.000050738 6 6 -0.000047798 -0.000055081 -0.000013752 7 1 -0.000012509 0.000007718 0.000022024 8 1 0.000013462 -0.000000071 -0.000007034 9 1 0.000005067 0.000004961 0.000001255 10 6 -0.000183331 0.000073331 0.000231217 11 6 -0.000233590 0.000041898 0.000144692 12 1 -0.000017534 -0.000007465 0.000006143 13 1 -0.000001247 -0.000007939 -0.000003660 14 1 -0.000022800 0.000006566 0.000014958 15 16 0.000605628 0.000077118 -0.000452846 16 8 0.000528750 0.000090538 -0.000116855 17 8 -0.000184146 -0.000214314 -0.000134017 18 1 -0.000024810 0.000005983 0.000024690 19 1 -0.000023092 0.000001484 0.000012173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605628 RMS 0.000148593 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019781188 at pt 191 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.15206 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730168 -1.187724 -0.533195 2 6 0 -1.620321 -1.544349 0.141620 3 6 0 -0.771872 -0.556902 0.831259 4 6 0 -1.165248 0.872480 0.715925 5 6 0 -2.400309 1.173207 -0.028182 6 6 0 -3.135367 0.210337 -0.616811 7 1 0 0.602498 -1.995760 1.617391 8 1 0 -3.360499 -1.920944 -1.034532 9 1 0 -1.308939 -2.586180 0.215895 10 6 0 0.305798 -0.961103 1.525324 11 6 0 -0.440071 1.871012 1.247353 12 1 0 -2.688110 2.223676 -0.082953 13 1 0 -4.046291 0.435315 -1.168519 14 1 0 0.482093 1.722964 1.791171 15 16 0 2.241754 -0.123928 -0.840644 16 8 0 1.916447 1.246285 -0.853505 17 8 0 3.208598 -0.937640 -0.217773 18 1 0 0.950699 -0.294635 2.079350 19 1 0 -0.710073 2.913672 1.159009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468723 1.473268 0.000000 4 C 2.872928 2.525467 1.487003 0.000000 5 C 2.436769 2.832371 2.526603 1.472925 0.000000 6 C 1.457996 2.439160 2.876051 2.469006 1.346816 7 H 4.047791 2.706030 2.139441 3.487745 4.665524 8 H 1.089159 2.133864 3.470270 3.960612 3.392415 9 H 2.129955 1.089902 2.187482 3.497571 3.922199 10 C 3.675044 2.442284 1.344053 2.486188 3.780433 11 C 4.215539 3.778932 2.485557 1.343638 2.440585 12 H 3.441241 3.922833 3.498480 2.187017 1.090557 13 H 2.184049 3.394239 3.963006 3.470252 2.134036 14 H 4.918679 4.220960 2.773382 2.143177 3.452611 15 S 5.093741 4.230610 3.473424 3.876003 4.887883 16 O 5.255286 4.613745 3.649243 3.478460 4.395552 17 O 5.952392 4.880135 4.133954 4.824816 5.995953 18 H 4.601281 3.453510 2.143308 2.774584 4.222027 19 H 4.875017 4.662358 3.486563 2.137749 2.701026 6 7 8 9 10 6 C 0.000000 7 H 4.881614 0.000000 8 H 2.183468 4.769030 0.000000 9 H 3.442346 2.442617 2.492992 0.000000 10 C 4.219317 1.080288 4.573390 2.638722 0.000000 11 C 3.673904 4.021915 5.302342 4.656758 2.941847 12 H 2.130394 5.614527 4.305286 5.012597 4.657559 13 H 1.088475 5.939920 2.457686 4.305709 5.305417 14 H 4.601352 3.724729 6.002348 4.925242 2.702955 15 S 5.392148 3.497549 5.886603 4.448188 3.169636 16 O 5.162367 4.282831 6.157132 5.121964 3.622924 17 O 6.459332 3.358452 6.692311 4.828446 3.386028 18 H 4.921404 1.796796 5.561257 3.718817 1.080287 19 H 4.042723 5.102497 5.933793 5.612172 4.022444 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080760 3.716617 5.560941 0.000000 15 S 3.941028 5.512613 6.321373 3.665224 0.000000 16 O 3.218239 4.769799 6.025873 3.046129 1.408359 17 O 4.831966 6.692029 7.444618 4.306796 1.408859 18 H 2.704901 4.925279 6.004281 2.091255 3.197238 19 H 1.080669 2.435404 4.763401 1.799632 4.683899 16 17 18 19 16 O 0.000000 17 O 2.615977 0.000000 18 H 3.450905 3.284560 0.000000 19 H 3.705266 5.664284 3.728059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6278691 0.5768785 0.5239610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7491075736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127649231065E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027996 -0.000035203 -0.000039438 2 6 -0.000002482 0.000009773 0.000028771 3 6 -0.000107245 0.000019051 0.000125339 4 6 -0.000154917 0.000013469 0.000099739 5 6 -0.000139056 -0.000041704 0.000045385 6 6 -0.000043211 -0.000052254 -0.000013447 7 1 -0.000012853 0.000006819 0.000021818 8 1 0.000012843 0.000000109 -0.000006306 9 1 0.000004490 0.000004523 0.000001605 10 6 -0.000181966 0.000065155 0.000225994 11 6 -0.000211193 0.000037510 0.000126157 12 1 -0.000016093 -0.000007093 0.000005461 13 1 -0.000000935 -0.000007440 -0.000003460 14 1 -0.000020627 0.000005966 0.000013062 15 16 0.000579256 0.000080927 -0.000430444 16 8 0.000501730 0.000087169 -0.000097681 17 8 -0.000190425 -0.000193171 -0.000136655 18 1 -0.000024653 0.000004937 0.000023959 19 1 -0.000020658 0.000001457 0.000010142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579256 RMS 0.000141216 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021659619 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 9.42123 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728999 -1.189506 -0.535155 2 6 0 -1.620564 -1.544250 0.142938 3 6 0 -0.777186 -0.555667 0.837191 4 6 0 -1.172475 0.873105 0.720608 5 6 0 -2.406674 1.171600 -0.025889 6 6 0 -3.137706 0.207619 -0.617695 7 1 0 0.595490 -1.992507 1.629883 8 1 0 -3.355601 -1.923537 -1.039926 9 1 0 -1.306614 -2.585358 0.216612 10 6 0 0.297340 -0.958361 1.536858 11 6 0 -0.449866 1.872859 1.253163 12 1 0 -2.697200 2.221351 -0.079752 13 1 0 -4.047918 0.430955 -1.171250 14 1 0 0.471522 1.726272 1.798675 15 16 0 2.250991 -0.121599 -0.849169 16 8 0 1.934037 1.250421 -0.856912 17 8 0 3.204265 -0.946975 -0.221093 18 1 0 0.939032 -0.290742 2.093214 19 1 0 -0.721499 2.915040 1.164493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473285 0.000000 4 C 2.872990 2.525488 1.487022 0.000000 5 C 2.436814 2.832369 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875996 2.469020 1.346811 7 H 4.047768 2.706073 2.139418 3.487723 4.665420 8 H 1.089141 2.133866 3.470284 3.960648 3.392434 9 H 2.129962 1.089908 2.187478 3.497567 3.922203 10 C 3.674968 2.442260 1.343987 2.486139 3.780292 11 C 4.215520 3.778858 2.485540 1.343610 2.440663 12 H 3.441271 3.922816 3.498438 2.187037 1.090543 13 H 2.184046 3.394197 3.962946 3.470273 2.134030 14 H 4.918522 4.220734 2.773259 2.143093 3.452638 15 S 5.102875 4.242305 3.493148 3.895351 4.903468 16 O 5.272635 4.630883 3.671875 3.504477 4.420248 17 O 5.946518 4.875267 4.138241 4.832737 6.000758 18 H 4.601147 3.453460 2.143171 2.774356 4.221705 19 H 4.875054 4.662312 3.486550 2.137735 2.701186 6 7 8 9 10 6 C 0.000000 7 H 4.881487 0.000000 8 H 2.183480 4.769042 0.000000 9 H 3.442338 2.442704 2.493040 0.000000 10 C 4.219140 1.080280 4.573332 2.638719 0.000000 11 C 3.673910 4.021908 5.302281 4.656625 2.941872 12 H 2.130386 5.614380 4.305290 5.012586 4.657389 13 H 1.088479 5.939760 2.457678 4.305700 5.305215 14 H 4.601269 3.724671 6.002136 4.924921 2.702988 15 S 5.403704 3.519472 5.892135 4.456743 3.195317 16 O 5.183362 4.300284 6.171530 5.134927 3.645221 17 O 6.458403 3.365257 6.682515 4.819119 3.397166 18 H 4.921096 1.796859 5.561157 3.718847 1.080285 19 H 4.042818 5.102457 5.933784 5.612060 4.022428 11 12 13 14 15 11 C 0.000000 12 H 2.636024 0.000000 13 H 4.571962 2.494258 0.000000 14 H 1.080753 3.716772 5.560902 0.000000 15 S 3.961350 5.528654 6.331296 3.686762 0.000000 16 O 3.243893 4.795315 6.046000 3.068798 1.408175 17 O 4.845366 6.699668 7.442824 4.323609 1.408707 18 H 2.704791 4.924894 6.003935 2.091331 3.226060 19 H 1.080642 2.435723 4.763552 1.799626 4.702309 16 17 18 19 16 O 0.000000 17 O 2.616542 0.000000 18 H 3.473969 3.304230 0.000000 19 H 3.729465 5.678611 3.727858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193857 0.5740401 0.5220040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4513668599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128301340487E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.19D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 6 0.000026481 -0.000034210 -0.000035476 2 6 -0.000004212 0.000007628 0.000030304 3 6 -0.000101612 0.000013752 0.000122805 4 6 -0.000143456 0.000009853 0.000091164 5 6 -0.000128228 -0.000040694 0.000040599 6 6 -0.000039148 -0.000049757 -0.000013060 7 1 -0.000013179 0.000006028 0.000021576 8 1 0.000012265 0.000000253 -0.000005639 9 1 0.000003973 0.000004110 0.000001909 10 6 -0.000180688 0.000057882 0.000220579 11 6 -0.000190557 0.000033559 0.000109076 12 1 -0.000014786 -0.000006740 0.000004858 13 1 -0.000000679 -0.000006995 -0.000003262 14 1 -0.000018609 0.000005427 0.000011328 15 16 0.000554046 0.000084385 -0.000407962 16 8 0.000477324 0.000083667 -0.000080652 17 8 -0.000196008 -0.000173540 -0.000139610 18 1 -0.000024504 0.000003991 0.000023173 19 1 -0.000018422 0.000001402 0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554046 RMS 0.000134414 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023634967 at pt 143 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 9.69041 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727855 -1.191321 -0.537028 2 6 0 -1.620900 -1.544252 0.144400 3 6 0 -0.782579 -0.554587 0.843255 4 6 0 -1.179515 0.873616 0.725127 5 6 0 -2.412855 1.169941 -0.023713 6 6 0 -3.139954 0.204884 -0.618591 7 1 0 0.588001 -1.989530 1.642909 8 1 0 -3.350756 -1.926124 -1.045207 9 1 0 -1.304469 -2.584653 0.217547 10 6 0 0.288575 -0.955861 1.548767 11 6 0 -0.459189 1.874585 1.258425 12 1 0 -2.706014 2.218987 -0.076741 13 1 0 -4.049445 0.426619 -1.173977 14 1 0 0.461476 1.729426 1.805523 15 16 0 2.260220 -0.119056 -0.857755 16 8 0 1.951662 1.254723 -0.859884 17 8 0 3.199560 -0.956217 -0.224627 18 1 0 0.926986 -0.287146 2.107571 19 1 0 -0.732239 2.916318 1.169163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468746 1.473301 0.000000 4 C 2.873039 2.525499 1.487036 0.000000 5 C 2.436858 2.832366 2.526545 1.472989 0.000000 6 C 1.458036 2.439089 2.875936 2.469028 1.346806 7 H 4.047736 2.706113 2.139392 3.487698 4.665300 8 H 1.089122 2.133868 3.470293 3.960671 3.392452 9 H 2.129972 1.089914 2.187474 3.497552 3.922206 10 C 3.674891 2.442241 1.343926 2.486092 3.780139 11 C 4.215481 3.778766 2.485523 1.343583 2.440740 12 H 3.441300 3.922798 3.498387 2.187057 1.090529 13 H 2.184042 3.394154 3.962879 3.470288 2.134025 14 H 4.918347 4.220496 2.773148 2.143016 3.452666 15 S 5.112094 4.254244 3.513082 3.914420 4.918817 16 O 5.290108 4.648230 3.694639 3.530123 4.444702 17 O 5.940296 4.870196 4.142356 4.840105 6.005007 18 H 4.601011 3.453416 2.143043 2.774143 4.221376 19 H 4.875066 4.662246 3.486536 2.137722 2.701343 6 7 8 9 10 6 C 0.000000 7 H 4.881341 0.000000 8 H 2.183492 4.769046 0.000000 9 H 3.442332 2.442800 2.493090 0.000000 10 C 4.218954 1.080273 4.573274 2.638730 0.000000 11 C 3.673906 4.021917 5.302195 4.656471 2.941917 12 H 2.130379 5.614210 4.305295 5.012573 4.657199 13 H 1.088483 5.939574 2.457672 4.305693 5.304998 14 H 4.601179 3.724658 6.001901 4.924581 2.703069 15 S 5.415165 3.542359 5.897769 4.465697 3.221641 16 O 5.204319 4.318416 6.186095 5.148208 3.667988 17 O 6.456996 3.372783 6.672384 4.809740 3.408630 18 H 4.920778 1.796923 5.561056 3.718887 1.080283 19 H 4.042898 5.102432 5.933743 5.611924 4.022428 11 12 13 14 15 11 C 0.000000 12 H 2.636191 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080746 3.716932 5.560858 0.000000 15 S 3.980955 5.544358 6.341107 3.707480 0.000000 16 O 3.268588 4.820484 6.066111 3.090371 1.408006 17 O 4.857914 6.706683 7.440537 4.339503 1.408563 18 H 2.704739 4.924491 6.003573 2.091529 3.255598 19 H 1.080616 2.436049 4.763692 1.799617 4.719820 16 17 18 19 16 O 0.000000 17 O 2.617070 0.000000 18 H 3.497586 3.324364 0.000000 19 H 3.752500 5.691944 3.727709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109725 0.5712539 0.5200736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1583619449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128920095621E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025076 -0.000033374 -0.000031761 2 6 -0.000005675 0.000005651 0.000031554 3 6 -0.000096017 0.000009029 0.000120218 4 6 -0.000132767 0.000006662 0.000083226 5 6 -0.000118348 -0.000039706 0.000036301 6 6 -0.000035579 -0.000047574 -0.000012568 7 1 -0.000013450 0.000005355 0.000021256 8 1 0.000011715 0.000000359 -0.000005017 9 1 0.000003513 0.000003727 0.000002169 10 6 -0.000179116 0.000051528 0.000214607 11 6 -0.000171681 0.000030001 0.000093429 12 1 -0.000013597 -0.000006408 0.000004319 13 1 -0.000000474 -0.000006601 -0.000003062 14 1 -0.000016753 0.000004940 0.000009749 15 16 0.000529369 0.000087350 -0.000384999 16 8 0.000455329 0.000079928 -0.000065586 17 8 -0.000200838 -0.000155327 -0.000142764 18 1 -0.000024321 0.000003149 0.000022306 19 1 -0.000016385 0.000001310 0.000006622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529369 RMS 0.000128046 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025697422 at pt 143 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 9.95958 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726736 -1.193177 -0.538809 2 6 0 -1.621324 -1.544356 0.146000 3 6 0 -0.788040 -0.553658 0.849430 4 6 0 -1.186365 0.874017 0.729473 5 6 0 -2.418854 1.168229 -0.021652 6 6 0 -3.142117 0.202127 -0.619492 7 1 0 0.580064 -1.986812 1.656423 8 1 0 -3.345967 -1.928714 -1.050360 9 1 0 -1.302493 -2.584062 0.218693 10 6 0 0.279530 -0.953588 1.561003 11 6 0 -0.468040 1.876196 1.263138 12 1 0 -2.714560 2.216584 -0.073916 13 1 0 -4.050886 0.422298 -1.176687 14 1 0 0.451957 1.732433 1.811712 15 16 0 2.269413 -0.116303 -0.866358 16 8 0 1.969346 1.259190 -0.862436 17 8 0 3.194483 -0.965371 -0.228393 18 1 0 0.914596 -0.283825 2.122357 19 1 0 -0.742302 2.917512 1.173032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473315 0.000000 4 C 2.873078 2.525502 1.487047 0.000000 5 C 2.436900 2.832363 2.526507 1.473018 0.000000 6 C 1.458055 2.439055 2.875869 2.469031 1.346802 7 H 4.047693 2.706151 2.139363 3.487671 4.665161 8 H 1.089104 2.133870 3.470299 3.960681 3.392468 9 H 2.129985 1.089920 2.187471 3.497527 3.922208 10 C 3.674813 2.442230 1.343869 2.486047 3.779972 11 C 4.215421 3.778655 2.485507 1.343559 2.440815 12 H 3.441329 3.922779 3.498327 2.187076 1.090514 13 H 2.184038 3.394112 3.962803 3.470300 2.134021 14 H 4.918153 4.220241 2.773047 2.142945 3.452695 15 S 5.121371 4.266384 3.533160 3.933168 4.933903 16 O 5.307732 4.665804 3.717537 3.555424 4.468948 17 O 5.933724 4.864914 4.146287 4.846925 6.008706 18 H 4.600872 3.453377 2.142923 2.773943 4.221034 19 H 4.875053 4.662160 3.486521 2.137710 2.701497 6 7 8 9 10 6 C 0.000000 7 H 4.881175 0.000000 8 H 2.183503 4.769043 0.000000 9 H 3.442327 2.442907 2.493143 0.000000 10 C 4.218756 1.080267 4.573218 2.638757 0.000000 11 C 3.673893 4.021943 5.302082 4.656294 2.941983 12 H 2.130375 5.614014 4.305301 5.012560 4.656987 13 H 1.088486 5.939362 2.457667 4.305688 5.304763 14 H 4.601082 3.724689 6.001640 4.924218 2.703200 15 S 5.426509 3.566108 5.903489 4.475006 3.248501 16 O 5.225272 4.337198 6.200855 5.161817 3.691195 17 O 6.455115 3.380985 6.661917 4.800295 3.420384 18 H 4.920448 1.796989 5.560953 3.718939 1.080282 19 H 4.042965 5.102422 5.933671 5.611763 4.022446 11 12 13 14 15 11 C 0.000000 12 H 2.636366 0.000000 13 H 4.572018 2.494261 0.000000 14 H 1.080738 3.717098 5.560807 0.000000 15 S 3.999807 5.559704 6.350793 3.727335 0.000000 16 O 3.292356 4.845342 6.086242 3.110867 1.407849 17 O 4.869624 6.713083 7.437759 4.354495 1.408428 18 H 2.704742 4.924066 6.003192 2.091849 3.285728 19 H 1.080591 2.436386 4.763822 1.799605 4.736409 16 17 18 19 16 O 0.000000 17 O 2.617565 0.000000 18 H 3.521702 3.344909 0.000000 19 H 3.774413 5.704301 3.727611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6026488 0.5685229 0.5181704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8703327811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129507870018E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 6 0.000023748 -0.000032671 -0.000028224 2 6 -0.000006846 0.000003855 0.000032521 3 6 -0.000090399 0.000004929 0.000117382 4 6 -0.000122765 0.000003925 0.000075863 5 6 -0.000109327 -0.000038732 0.000032421 6 6 -0.000032457 -0.000045676 -0.000011961 7 1 -0.000013632 0.000004804 0.000020824 8 1 0.000011183 0.000000428 -0.000004428 9 1 0.000003108 0.000003375 0.000002388 10 6 -0.000176901 0.000046085 0.000207792 11 6 -0.000154521 0.000026799 0.000079161 12 1 -0.000012518 -0.000006099 0.000003834 13 1 -0.000000315 -0.000006257 -0.000002856 14 1 -0.000015061 0.000004505 0.000008314 15 16 0.000504678 0.000089720 -0.000361220 16 8 0.000435515 0.000075808 -0.000052255 17 8 -0.000204886 -0.000138392 -0.000146020 18 1 -0.000024060 0.000002417 0.000021336 19 1 -0.000014544 0.000001177 0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504678 RMS 0.000121980 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.027853664 at pt 143 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 10.22876 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725643 -1.195080 -0.540490 2 6 0 -1.621826 -1.544560 0.147732 3 6 0 -0.793551 -0.552870 0.855692 4 6 0 -1.193025 0.874317 0.733641 5 6 0 -2.424683 1.166463 -0.019704 6 6 0 -3.144207 0.199337 -0.620387 7 1 0 0.571725 -1.984329 1.670357 8 1 0 -3.341239 -1.931320 -1.055367 9 1 0 -1.300670 -2.583584 0.220044 10 6 0 0.270246 -0.951519 1.573507 11 6 0 -0.476432 1.877701 1.267310 12 1 0 -2.722853 2.214139 -0.071271 13 1 0 -4.052256 0.417976 -1.179361 14 1 0 0.442953 1.735307 1.817249 15 16 0 2.278539 -0.113350 -0.874932 16 8 0 1.987128 1.263824 -0.864584 17 8 0 3.189030 -0.974448 -0.232414 18 1 0 0.901908 -0.280750 2.137491 19 1 0 -0.751715 2.918628 1.176124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468752 1.473328 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469028 1.346799 7 H 4.047641 2.706187 2.139331 3.487641 4.665004 8 H 1.089085 2.133873 3.470301 3.960678 3.392482 9 H 2.130000 1.089926 2.187468 3.497491 3.922211 10 C 3.674732 2.442226 1.343817 2.486003 3.779790 11 C 4.215338 3.778525 2.485491 1.343536 2.440890 12 H 3.441358 3.922760 3.498257 2.187094 1.090499 13 H 2.184035 3.394071 3.962719 3.470306 2.134018 14 H 4.917937 4.219968 2.772956 2.142880 3.452726 15 S 5.130676 4.278674 3.553306 3.951551 4.948701 16 O 5.325548 4.683626 3.740575 3.580421 4.493037 17 O 5.926799 4.859410 4.150019 4.853205 6.011865 18 H 4.600730 3.453345 2.142811 2.773756 4.220678 19 H 4.875013 4.662053 3.486506 2.137699 2.701650 6 7 8 9 10 6 C 0.000000 7 H 4.880990 0.000000 8 H 2.183514 4.769033 0.000000 9 H 3.442325 2.443027 2.493200 0.000000 10 C 4.218545 1.080263 4.573163 2.638802 0.000000 11 C 3.673870 4.021985 5.301942 4.656092 2.942069 12 H 2.130373 5.613791 4.305308 5.012545 4.656750 13 H 1.088489 5.939122 2.457664 4.305685 5.304510 14 H 4.600977 3.724762 6.001349 4.923830 2.703381 15 S 5.437715 3.590581 5.909271 4.484615 3.275763 16 O 5.246271 4.356580 6.215854 5.175768 3.714797 17 O 6.452765 3.389791 6.651110 4.790766 3.432372 18 H 4.920104 1.797058 5.560848 3.719005 1.080281 19 H 4.043020 5.102426 5.933565 5.611575 4.022481 11 12 13 14 15 11 C 0.000000 12 H 2.636550 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080731 3.717273 5.560750 0.000000 15 S 4.017879 5.574675 6.360343 3.746298 0.000000 16 O 3.315259 4.869946 6.106448 3.130335 1.407705 17 O 4.880526 6.718885 7.434499 4.368618 1.408301 18 H 2.704801 4.923616 6.002789 2.092291 3.316298 19 H 1.080567 2.436737 4.763942 1.799589 4.752070 16 17 18 19 16 O 0.000000 17 O 2.618027 0.000000 18 H 3.546247 3.365798 0.000000 19 H 3.795277 5.715723 3.727562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944358 0.5658498 0.5162946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874951151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130066373631E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022465 -0.000032077 -0.000024801 2 6 -0.000007715 0.000002242 0.000033196 3 6 -0.000084717 0.000001489 0.000114135 4 6 -0.000113368 0.000001647 0.000068989 5 6 -0.000101076 -0.000037766 0.000028885 6 6 -0.000029741 -0.000044030 -0.000011229 7 1 -0.000013697 0.000004369 0.000020260 8 1 0.000010656 0.000000460 -0.000003861 9 1 0.000002756 0.000003058 0.000002568 10 6 -0.000173751 0.000041518 0.000199940 11 6 -0.000139007 0.000023933 0.000066211 12 1 -0.000011536 -0.000005813 0.000003393 13 1 -0.000000198 -0.000005959 -0.000002641 14 1 -0.000013528 0.000004118 0.000007012 15 16 0.000479547 0.000091431 -0.000336410 16 8 0.000417627 0.000071160 -0.000040411 17 8 -0.000208137 -0.000122585 -0.000149296 18 1 -0.000023686 0.000001796 0.000020254 19 1 -0.000012895 0.000001008 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479547 RMS 0.000116104 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030121084 at pt 143 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 10.49793 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724579 -1.197039 -0.542061 2 6 0 -1.622393 -1.544863 0.149590 3 6 0 -0.799095 -0.552207 0.862013 4 6 0 -1.199502 0.874523 0.737624 5 6 0 -2.430355 1.164640 -0.017866 6 6 0 -3.146233 0.196506 -0.621268 7 1 0 0.563049 -1.982048 1.684633 8 1 0 -3.336577 -1.933959 -1.060205 9 1 0 -1.298980 -2.583213 0.221594 10 6 0 0.260768 -0.949623 1.586210 11 6 0 -0.484389 1.879113 1.270955 12 1 0 -2.730917 2.211647 -0.068805 13 1 0 -4.053574 0.413634 -1.181984 14 1 0 0.434444 1.738068 1.822148 15 16 0 2.287567 -0.110206 -0.883428 16 8 0 2.005060 1.268621 -0.866339 17 8 0 3.183197 -0.983465 -0.236714 18 1 0 0.888979 -0.277880 2.152880 19 1 0 -0.760519 2.919677 1.178474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873120 2.525480 1.487063 0.000000 5 C 2.436981 2.832358 2.526413 1.473069 0.000000 6 C 1.458093 2.438991 2.875717 2.469019 1.346795 7 H 4.047580 2.706223 2.139296 3.487608 4.664828 8 H 1.089067 2.133876 3.470299 3.960663 3.392496 9 H 2.130019 1.089932 2.187466 3.497445 3.922213 10 C 3.674650 2.442229 1.343768 2.485960 3.779592 11 C 4.215233 3.778375 2.485476 1.343514 2.440966 12 H 3.441388 3.922740 3.498178 2.187113 1.090484 13 H 2.184032 3.394030 3.962626 3.470308 2.134015 14 H 4.917699 4.219676 2.772875 2.142821 3.452759 15 S 5.139975 4.291055 3.573432 3.969528 4.963187 16 O 5.343606 4.701725 3.763762 3.605167 4.517037 17 O 5.919515 4.853668 4.153533 4.858961 6.014500 18 H 4.600583 3.453319 2.142706 2.773578 4.220307 19 H 4.874949 4.661925 3.486490 2.137689 2.701803 6 7 8 9 10 6 C 0.000000 7 H 4.880784 0.000000 8 H 2.183525 4.769018 0.000000 9 H 3.442325 2.443161 2.493259 0.000000 10 C 4.218321 1.080260 4.573109 2.638865 0.000000 11 C 3.673838 4.022042 5.301774 4.655864 2.942175 12 H 2.130374 5.613541 4.305316 5.012530 4.656489 13 H 1.088492 5.938855 2.457663 4.305684 5.304236 14 H 4.600863 3.724878 6.001029 4.923414 2.703611 15 S 5.448760 3.615619 5.915093 4.494459 3.303278 16 O 5.267382 4.376495 6.231147 5.190078 3.738737 17 O 6.449953 3.399105 6.639957 4.781124 3.444529 18 H 4.919744 1.797130 5.560742 3.719086 1.080280 19 H 4.043064 5.102445 5.933426 5.611360 4.022532 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.572047 2.494281 0.000000 14 H 1.080722 3.717458 5.560687 0.000000 15 S 4.035157 5.589257 6.369742 3.764350 0.000000 16 O 3.337376 4.894368 6.126800 3.148838 1.407574 17 O 4.890664 6.724112 7.430765 4.381929 1.408181 18 H 2.704912 4.923138 6.002362 2.092852 3.347138 19 H 1.080544 2.437105 4.764055 1.799570 4.766809 16 17 18 19 16 O 0.000000 17 O 2.618459 0.000000 18 H 3.571132 3.386952 0.000000 19 H 3.815190 5.726270 3.727557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863563 0.5632373 0.5144455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3100477447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130596751288E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021199 -0.000031572 -0.000021451 2 6 -0.000008276 0.000000816 0.000033575 3 6 -0.000078957 -0.000001288 0.000110361 4 6 -0.000104515 -0.000000168 0.000062524 5 6 -0.000093505 -0.000036792 0.000025633 6 6 -0.000027401 -0.000042609 -0.000010366 7 1 -0.000013623 0.000004045 0.000019550 8 1 0.000010126 0.000000455 -0.000003309 9 1 0.000002455 0.000002776 0.000002708 10 6 -0.000169456 0.000037774 0.000190962 11 6 -0.000125047 0.000021385 0.000054505 12 1 -0.000010638 -0.000005551 0.000002986 13 1 -0.000000120 -0.000005703 -0.000002416 14 1 -0.000012150 0.000003777 0.000005830 15 16 0.000453699 0.000092480 -0.000310502 16 8 0.000401400 0.000065828 -0.000029794 17 8 -0.000210590 -0.000107751 -0.000152512 18 1 -0.000023172 0.000001288 0.000019063 19 1 -0.000011428 0.000000811 0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453699 RMS 0.000110340 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032529151 at pt 286 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 10.76711 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723544 -1.199065 -0.543510 2 6 0 -1.623012 -1.545260 0.151568 3 6 0 -0.804650 -0.551654 0.868362 4 6 0 -1.205804 0.874646 0.741417 5 6 0 -2.435886 1.162757 -0.016139 6 6 0 -3.148210 0.193619 -0.622123 7 1 0 0.554109 -1.979929 1.699162 8 1 0 -3.331986 -1.936651 -1.064847 9 1 0 -1.297399 -2.582945 0.223337 10 6 0 0.251154 -0.947867 1.599034 11 6 0 -0.491941 1.880445 1.274091 12 1 0 -2.738777 2.209103 -0.066518 13 1 0 -4.054860 0.409248 -1.184538 14 1 0 0.426397 1.740738 1.826431 15 16 0 2.296460 -0.106882 -0.891798 16 8 0 2.023202 1.273582 -0.867708 17 8 0 3.176977 -0.992445 -0.241317 18 1 0 0.875877 -0.275169 2.168421 19 1 0 -0.768769 2.920669 1.180122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468740 1.473351 0.000000 4 C 2.873125 2.525456 1.487067 0.000000 5 C 2.437020 2.832357 2.526356 1.473093 0.000000 6 C 1.458111 2.438961 2.875631 2.469004 1.346793 7 H 4.047510 2.706259 2.139258 3.487573 4.664633 8 H 1.089049 2.133880 3.470294 3.960635 3.392509 9 H 2.130040 1.089938 2.187465 3.497389 3.922217 10 C 3.674565 2.442240 1.343722 2.485917 3.779378 11 C 4.215105 3.778205 2.485459 1.343493 2.441043 12 H 3.441418 3.922721 3.498089 2.187131 1.090469 13 H 2.184030 3.393990 3.962524 3.470305 2.134012 14 H 4.917437 4.219363 2.772802 2.142767 3.452795 15 S 5.149234 4.303464 3.593448 3.987059 4.977335 16 O 5.361966 4.720134 3.787105 3.629725 4.541026 17 O 5.911866 4.847665 4.156806 4.864212 6.016630 18 H 4.600433 3.453298 2.142608 2.773411 4.219917 19 H 4.874859 4.661778 3.486474 2.137679 2.701957 6 7 8 9 10 6 C 0.000000 7 H 4.880558 0.000000 8 H 2.183536 4.768999 0.000000 9 H 3.442327 2.443311 2.493322 0.000000 10 C 4.218081 1.080259 4.573057 2.638947 0.000000 11 C 3.673796 4.022113 5.301576 4.655610 2.942300 12 H 2.130378 5.613263 4.305327 5.012516 4.656201 13 H 1.088494 5.938559 2.457665 4.305685 5.303941 14 H 4.600741 3.725033 6.000677 4.922969 2.703889 15 S 5.459621 3.641040 5.920929 4.504469 3.330882 16 O 5.288680 4.396861 6.246799 5.204764 3.762951 17 O 6.446686 3.408815 6.628448 4.771334 3.456778 18 H 4.919367 1.797205 5.560634 3.719181 1.080279 19 H 4.043096 5.102476 5.933256 5.611119 4.022598 11 12 13 14 15 11 C 0.000000 12 H 2.636953 0.000000 13 H 4.572053 2.494298 0.000000 14 H 1.080714 3.717654 5.560618 0.000000 15 S 4.051632 5.603435 6.378977 3.781481 0.000000 16 O 3.358798 4.918694 6.147381 3.166450 1.407455 17 O 4.900094 6.728790 7.426565 4.394492 1.408069 18 H 2.705074 4.922630 6.001910 2.093530 3.378064 19 H 1.080522 2.437493 4.764163 1.799549 4.780642 16 17 18 19 16 O 0.000000 17 O 2.618863 0.000000 18 H 3.596256 3.408282 0.000000 19 H 3.834267 5.736014 3.727596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5784345 0.5606877 0.5126222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0381899905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131099726494E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.06D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 6 0.000019924 -0.000031126 -0.000018156 2 6 -0.000008525 -0.000000428 0.000033662 3 6 -0.000073134 -0.000003409 0.000105991 4 6 -0.000096159 -0.000001547 0.000056396 5 6 -0.000086538 -0.000035801 0.000022620 6 6 -0.000025402 -0.000041389 -0.000009375 7 1 -0.000013400 0.000003819 0.000018699 8 1 0.000009584 0.000000413 -0.000002769 9 1 0.000002199 0.000002529 0.000002814 10 6 -0.000163900 0.000034783 0.000180877 11 6 -0.000112532 0.000019154 0.000043959 12 1 -0.000009817 -0.000005311 0.000002608 13 1 -0.000000076 -0.000005487 -0.000002179 14 1 -0.000010918 0.000003479 0.000004764 15 16 0.000427026 0.000092924 -0.000283577 16 8 0.000386572 0.000059640 -0.000020150 17 8 -0.000212267 -0.000093729 -0.000155607 18 1 -0.000022504 0.000000888 0.000017773 19 1 -0.000010134 0.000000597 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427026 RMS 0.000104644 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035121618 at pt 286 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.03629 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722542 -1.201168 -0.544823 2 6 0 -1.623667 -1.545747 0.153659 3 6 0 -0.810191 -0.551191 0.874704 4 6 0 -1.211938 0.874698 0.745012 5 6 0 -2.441294 1.160809 -0.014521 6 6 0 -3.150154 0.190662 -0.622941 7 1 0 0.544989 -1.977927 1.713849 8 1 0 -3.327472 -1.939418 -1.069260 9 1 0 -1.295900 -2.582771 0.225267 10 6 0 0.241465 -0.946209 1.611897 11 6 0 -0.499122 1.881716 1.276734 12 1 0 -2.746461 2.206501 -0.064411 13 1 0 -4.056139 0.404791 -1.187003 14 1 0 0.418781 1.743343 1.830117 15 16 0 2.305180 -0.103389 -0.899993 16 8 0 2.041619 1.278705 -0.868686 17 8 0 3.170362 -1.001414 -0.246253 18 1 0 0.862673 -0.272566 2.184003 19 1 0 -0.776524 2.921614 1.181108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473360 0.000000 4 C 2.873120 2.525426 1.487071 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438932 2.875537 2.468985 1.346790 7 H 4.047433 2.706296 2.139218 3.487536 4.664420 8 H 1.089031 2.133884 3.470285 3.960596 3.392521 9 H 2.130065 1.089944 2.187465 3.497325 3.922222 10 C 3.674477 2.442258 1.343680 2.485875 3.779148 11 C 4.214954 3.778016 2.485443 1.343473 2.441122 12 H 3.441450 3.922702 3.497991 2.187150 1.090453 13 H 2.184028 3.393950 3.962412 3.470299 2.134011 14 H 4.917153 4.219031 2.772737 2.142718 3.452834 15 S 5.158415 4.315833 3.613255 4.004100 4.991120 16 O 5.380695 4.738886 3.810609 3.654159 4.565086 17 O 5.903842 4.841378 4.159813 4.868979 6.018271 18 H 4.600278 3.453284 2.142515 2.773251 4.219511 19 H 4.874746 4.661611 3.486458 2.137669 2.702114 6 7 8 9 10 6 C 0.000000 7 H 4.880312 0.000000 8 H 2.183548 4.768976 0.000000 9 H 3.442332 2.443478 2.493389 0.000000 10 C 4.217827 1.080260 4.573006 2.639047 0.000000 11 C 3.673745 4.022198 5.301351 4.655329 2.942442 12 H 2.130383 5.612957 4.305339 5.012502 4.655888 13 H 1.088497 5.938237 2.457669 4.305689 5.303626 14 H 4.600610 3.725225 6.000294 4.922494 2.704211 15 S 5.470274 3.666652 5.926755 4.514567 3.358401 16 O 5.310248 4.417583 6.262882 5.219843 3.787359 17 O 6.442970 3.418795 6.616573 4.761356 3.469035 18 H 4.918973 1.797282 5.560524 3.719292 1.080277 19 H 4.043120 5.102520 5.933054 5.610850 4.022678 11 12 13 14 15 11 C 0.000000 12 H 2.637174 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080706 3.717863 5.560543 0.000000 15 S 4.067296 5.617194 6.388036 3.797687 0.000000 16 O 3.379618 4.943013 6.168282 3.183243 1.407348 17 O 4.908874 6.732947 7.421909 4.406382 1.407965 18 H 2.705283 4.922092 6.001433 2.094318 3.408883 19 H 1.080502 2.437900 4.764265 1.799524 4.793592 16 17 18 19 16 O 0.000000 17 O 2.619241 0.000000 18 H 3.621501 3.429693 0.000000 19 H 3.852627 5.745034 3.727674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706961 0.5582042 0.5108236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7721489280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131575769811E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.49D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018627 -0.000030721 -0.000014912 2 6 -0.000008480 -0.000001497 0.000033459 3 6 -0.000067273 -0.000004898 0.000101009 4 6 -0.000088260 -0.000002510 0.000050565 5 6 -0.000080119 -0.000034788 0.000019813 6 6 -0.000023709 -0.000040339 -0.000008273 7 1 -0.000013023 0.000003675 0.000017716 8 1 0.000009025 0.000000337 -0.000002241 9 1 0.000001987 0.000002317 0.000002885 10 6 -0.000157071 0.000032462 0.000169803 11 6 -0.000101348 0.000017232 0.000034486 12 1 -0.000009062 -0.000005092 0.000002255 13 1 -0.000000062 -0.000005304 -0.000001931 14 1 -0.000009823 0.000003226 0.000003798 15 16 0.000399590 0.000092908 -0.000255844 16 8 0.000372898 0.000052383 -0.000011248 17 8 -0.000213217 -0.000080358 -0.000158534 18 1 -0.000021677 0.000000593 0.000016406 19 1 -0.000009002 0.000000377 0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399590 RMS 0.000099015 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037962418 at pt 286 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.30547 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721573 -1.203361 -0.545987 2 6 0 -1.624340 -1.546319 0.155856 3 6 0 -0.815692 -0.550797 0.881004 4 6 0 -1.217915 0.874692 0.748400 5 6 0 -2.446597 1.158793 -0.013014 6 6 0 -3.152082 0.187618 -0.623710 7 1 0 0.535779 -1.975994 1.728595 8 1 0 -3.323045 -1.942284 -1.073410 9 1 0 -1.294453 -2.582684 0.227376 10 6 0 0.231768 -0.944609 1.624716 11 6 0 -0.505970 1.882943 1.278901 12 1 0 -2.753998 2.203834 -0.062487 13 1 0 -4.057436 0.400234 -1.189358 14 1 0 0.411557 1.745915 1.833224 15 16 0 2.313687 -0.099741 -0.907967 16 8 0 2.060379 1.283984 -0.869259 17 8 0 3.163340 -1.010399 -0.251550 18 1 0 0.849446 -0.270017 2.199516 19 1 0 -0.783847 2.922527 1.181469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873104 2.525388 1.487073 0.000000 5 C 2.437097 2.832359 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468959 1.346788 7 H 4.047347 2.706334 2.139175 3.487497 4.664189 8 H 1.089014 2.133888 3.470272 3.960545 3.392532 9 H 2.130092 1.089950 2.187465 3.497252 3.922228 10 C 3.674388 2.442282 1.343640 2.485833 3.778903 11 C 4.214782 3.777807 2.485426 1.343453 2.441203 12 H 3.441482 3.922684 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962293 3.470288 2.134010 14 H 4.916846 4.218679 2.772679 2.142674 3.452877 15 S 5.167480 4.328091 3.632751 4.020607 5.004514 16 O 5.399856 4.758007 3.834270 3.678525 4.589299 17 O 5.895432 4.834778 4.162524 4.873280 6.019443 18 H 4.600119 3.453276 2.142428 2.773099 4.219087 19 H 4.874611 4.661426 3.486441 2.137660 2.702274 6 7 8 9 10 6 C 0.000000 7 H 4.880048 0.000000 8 H 2.183561 4.768950 0.000000 9 H 3.442340 2.443661 2.493460 0.000000 10 C 4.217558 1.080263 4.572957 2.639166 0.000000 11 C 3.673685 4.022296 5.301098 4.655023 2.942601 12 H 2.130392 5.612626 4.305353 5.012489 4.655550 13 H 1.088499 5.937890 2.457675 4.305695 5.303291 14 H 4.600472 3.725451 5.999882 4.921990 2.704574 15 S 5.480694 3.692254 5.932544 4.524675 3.385657 16 O 5.332172 4.438548 6.279469 5.235325 3.811870 17 O 6.438812 3.428910 6.604321 4.751144 3.481209 18 H 4.918563 1.797362 5.560414 3.719417 1.080276 19 H 4.043134 5.102574 5.932823 5.610557 4.022770 11 12 13 14 15 11 C 0.000000 12 H 2.637409 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080698 3.718085 5.560464 0.000000 15 S 4.082143 5.630518 6.396903 3.812961 0.000000 16 O 3.399925 4.967417 6.189599 3.199282 1.407252 17 O 4.917067 6.736611 7.416804 4.417676 1.407867 18 H 2.705536 4.921525 6.000933 2.095209 3.439396 19 H 1.080482 2.438328 4.764364 1.799497 4.805680 16 17 18 19 16 O 0.000000 17 O 2.619596 0.000000 18 H 3.646732 3.451086 0.000000 19 H 3.870392 5.753411 3.727788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631681 0.5557900 0.5090491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5122079839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132025265192E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 6 0.000017304 -0.000030334 -0.000011743 2 6 -0.000008158 -0.000002399 0.000032982 3 6 -0.000061422 -0.000005792 0.000095465 4 6 -0.000080806 -0.000003090 0.000044985 5 6 -0.000074195 -0.000033749 0.000017194 6 6 -0.000022293 -0.000039436 -0.000007069 7 1 -0.000012505 0.000003599 0.000016629 8 1 0.000008452 0.000000228 -0.000001730 9 1 0.000001816 0.000002138 0.000002919 10 6 -0.000149043 0.000030723 0.000157938 11 6 -0.000091377 0.000015612 0.000025996 12 1 -0.000008366 -0.000004894 0.000001924 13 1 -0.000000078 -0.000005153 -0.000001672 14 1 -0.000008852 0.000003012 0.000002923 15 16 0.000371616 0.000092600 -0.000227632 16 8 0.000360125 0.000043881 -0.000002888 17 8 -0.000213502 -0.000067503 -0.000161260 18 1 -0.000020697 0.000000395 0.000014985 19 1 -0.000008019 0.000000162 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371616 RMS 0.000093485 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041120091 at pt 286 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.57465 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720640 -1.205657 -0.546984 2 6 0 -1.625014 -1.546971 0.158151 3 6 0 -0.821124 -0.550451 0.887225 4 6 0 -1.223741 0.874641 0.751570 5 6 0 -2.451814 1.156703 -0.011621 6 6 0 -3.154009 0.184470 -0.624417 7 1 0 0.526575 -1.974081 1.743299 8 1 0 -3.318711 -1.945272 -1.077261 9 1 0 -1.293027 -2.582673 0.229658 10 6 0 0.222134 -0.943023 1.637404 11 6 0 -0.512520 1.884148 1.280602 12 1 0 -2.761418 2.201093 -0.060753 13 1 0 -4.058778 0.395548 -1.191581 14 1 0 0.404694 1.748486 1.835763 15 16 0 2.321941 -0.095948 -0.915674 16 8 0 2.079542 1.289412 -0.869400 17 8 0 3.155900 -1.019426 -0.257240 18 1 0 0.836281 -0.267466 2.214844 19 1 0 -0.790803 2.923421 1.181241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 4.047255 2.706372 2.139130 3.487456 4.663942 8 H 1.088997 2.133893 3.470256 3.960484 3.392544 9 H 2.130123 1.089957 2.187467 3.497171 3.922236 10 C 3.674296 2.442314 1.343603 2.485791 3.778642 11 C 4.214589 3.777581 2.485408 1.343434 2.441286 12 H 3.441516 3.922667 3.497770 2.187189 1.090421 13 H 2.184027 3.393871 3.962165 3.470274 2.134009 14 H 4.916519 4.218309 2.772628 2.142634 3.452923 15 S 5.176390 4.340163 3.651832 4.036534 5.017488 16 O 5.419508 4.777516 3.858068 3.702872 4.613739 17 O 5.886625 4.827835 4.164908 4.877135 6.020160 18 H 4.599955 3.453273 2.142346 2.772953 4.218647 19 H 4.874456 4.661225 3.486424 2.137651 2.702438 6 7 8 9 10 6 C 0.000000 7 H 4.879766 0.000000 8 H 2.183574 4.768922 0.000000 9 H 3.442350 2.443859 2.493534 0.000000 10 C 4.217276 1.080268 4.572909 2.639302 0.000000 11 C 3.673618 4.022405 5.300820 4.654693 2.942774 12 H 2.130402 5.612271 4.305370 5.012477 4.655189 13 H 1.088501 5.937518 2.457683 4.305705 5.302937 14 H 4.600326 3.725709 5.999443 4.921460 2.704976 15 S 5.490855 3.717642 5.938272 4.534709 3.412467 16 O 5.354528 4.459629 6.296628 5.251209 3.836378 17 O 6.434216 3.439022 6.591678 4.740651 3.493207 18 H 4.918137 1.797445 5.560302 3.719556 1.080274 19 H 4.043142 5.102639 5.932565 5.610241 4.022874 11 12 13 14 15 11 C 0.000000 12 H 2.637656 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080690 3.718319 5.560381 0.000000 15 S 4.096166 5.643388 6.405565 3.827294 0.000000 16 O 3.419796 4.991991 6.211422 3.214619 1.407167 17 O 4.924734 6.739808 7.411256 4.428446 1.407777 18 H 2.705830 4.920932 6.000410 2.096195 3.469402 19 H 1.080464 2.438776 4.764461 1.799468 4.816931 16 17 18 19 16 O 0.000000 17 O 2.619927 0.000000 18 H 3.671802 3.472359 0.000000 19 H 3.887673 5.761227 3.727935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558792 0.5534492 0.5072983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2587351161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132448654927E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.26D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-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 6 0.000015972 -0.000029946 -0.000008673 2 6 -0.000007581 -0.000003142 0.000032248 3 6 -0.000055648 -0.000006145 0.000089411 4 6 -0.000073784 -0.000003326 0.000039655 5 6 -0.000068730 -0.000032680 0.000014758 6 6 -0.000021129 -0.000038651 -0.000005783 7 1 -0.000011858 0.000003575 0.000015462 8 1 0.000007863 0.000000092 -0.000001245 9 1 0.000001682 0.000001991 0.000002923 10 6 -0.000139962 0.000029482 0.000145538 11 6 -0.000082509 0.000014282 0.000018396 12 1 -0.000007726 -0.000004715 0.000001613 13 1 -0.000000114 -0.000005031 -0.000001405 14 1 -0.000007996 0.000002839 0.000002132 15 16 0.000343419 0.000092271 -0.000199369 16 8 0.000348017 0.000033947 0.000005089 17 8 -0.000213163 -0.000055090 -0.000163731 18 1 -0.000019584 0.000000286 0.000013547 19 1 -0.000007170 -0.000000039 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348017 RMS 0.000088110 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044667474 at pt 286 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 11.84383 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719745 -1.208068 -0.547799 2 6 0 -1.625665 -1.547695 0.160535 3 6 0 -0.826455 -0.550130 0.893328 4 6 0 -1.229423 0.874558 0.754508 5 6 0 -2.456962 1.154536 -0.010343 6 6 0 -3.155953 0.181202 -0.625048 7 1 0 0.517476 -1.972138 1.757862 8 1 0 -3.314481 -1.948409 -1.080776 9 1 0 -1.291589 -2.582728 0.232102 10 6 0 0.212638 -0.941407 1.649876 11 6 0 -0.518804 1.885352 1.281844 12 1 0 -2.768749 2.198272 -0.059212 13 1 0 -4.060192 0.390701 -1.193646 14 1 0 0.398162 1.751090 1.837741 15 16 0 2.329901 -0.092022 -0.923074 16 8 0 2.099160 1.294972 -0.869067 17 8 0 3.148030 -1.028521 -0.263353 18 1 0 0.823265 -0.264857 2.229875 19 1 0 -0.797454 2.924312 1.180452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873047 2.525297 1.487075 0.000000 5 C 2.437173 2.832368 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.047157 2.706411 2.139083 3.487414 4.663681 8 H 1.088980 2.133898 3.470237 3.960414 3.392555 9 H 2.130156 1.089964 2.187470 3.497085 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778368 11 C 4.214378 3.777338 2.485390 1.343416 2.441372 12 H 3.441551 3.922652 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962029 3.470256 2.134009 14 H 4.916174 4.217923 2.772582 2.142599 3.452973 15 S 5.185105 4.351976 3.670390 4.051832 5.030014 16 O 5.439694 4.797411 3.881966 3.727225 4.638467 17 O 5.877409 4.820518 4.166930 4.880558 6.020439 18 H 4.599788 3.453274 2.142269 2.772815 4.218192 19 H 4.874282 4.661010 3.486406 2.137643 2.702604 6 7 8 9 10 6 C 0.000000 7 H 4.879469 0.000000 8 H 2.183589 4.768891 0.000000 9 H 3.442363 2.444070 2.493612 0.000000 10 C 4.216981 1.080275 4.572863 2.639453 0.000000 11 C 3.673543 4.022524 5.300519 4.654341 2.942961 12 H 2.130415 5.611894 4.305389 5.012467 4.654807 13 H 1.088504 5.937125 2.457694 4.305717 5.302565 14 H 4.600175 3.725996 5.998979 4.920905 2.705412 15 S 5.500733 3.742611 5.943912 4.544583 3.438652 16 O 5.377382 4.480679 6.314415 5.267476 3.860755 17 O 6.429188 3.448991 6.578634 4.729826 3.504934 18 H 4.917696 1.797530 5.560189 3.719708 1.080271 19 H 4.043143 5.102712 5.932284 5.609904 4.022988 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080682 3.718565 5.560295 0.000000 15 S 4.109354 5.655787 6.414009 3.840674 0.000000 16 O 3.439288 5.016807 6.233832 3.229280 1.407093 17 O 4.931933 6.742562 7.405275 4.438763 1.407693 18 H 2.706161 4.920314 5.999867 2.097266 3.498702 19 H 1.080447 2.439243 4.764556 1.799438 4.827364 16 17 18 19 16 O 0.000000 17 O 2.620237 0.000000 18 H 3.696541 3.493409 0.000000 19 H 3.904567 5.768562 3.728112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488598 0.5511869 0.5055715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0122089706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132846546429E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.15D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.94D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-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 6 0.000014646 -0.000029536 -0.000005751 2 6 -0.000006768 -0.000003729 0.000031286 3 6 -0.000050013 -0.000006025 0.000082987 4 6 -0.000067191 -0.000003261 0.000034573 5 6 -0.000063703 -0.000031591 0.000012512 6 6 -0.000020176 -0.000037969 -0.000004450 7 1 -0.000011100 0.000003596 0.000014241 8 1 0.000007264 -0.000000067 -0.000000788 9 1 0.000001579 0.000001878 0.000002895 10 6 -0.000130055 0.000028661 0.000132890 11 6 -0.000074636 0.000013233 0.000011590 12 1 -0.000007140 -0.000004554 0.000001330 13 1 -0.000000171 -0.000004931 -0.000001131 14 1 -0.000007243 0.000002701 0.000001415 15 16 0.000315466 0.000092094 -0.000171467 16 8 0.000336358 0.000022445 0.000012809 17 8 -0.000212317 -0.000042977 -0.000165964 18 1 -0.000018358 0.000000250 0.000012112 19 1 -0.000006444 -0.000000217 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336358 RMS 0.000082974 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048723691 at pt 381 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 12.11300 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766434 -1.137512 -0.432104 2 6 0 -1.611879 -1.553284 0.144064 3 6 0 -0.632198 -0.603882 0.661460 4 6 0 -0.931793 0.813514 0.528706 5 6 0 -2.175511 1.197915 -0.124300 6 6 0 -3.057927 0.271862 -0.573440 7 1 0 0.850016 -2.090998 1.129980 8 1 0 -3.504854 -1.847998 -0.804283 9 1 0 -1.383705 -2.612415 0.255686 10 6 0 0.594844 -1.038904 1.109613 11 6 0 0.011399 1.761614 0.853451 12 1 0 -2.373319 2.265333 -0.228452 13 1 0 -3.995150 0.554894 -1.047128 14 1 0 0.818536 1.592270 1.558110 15 16 0 1.930379 -0.169511 -0.579395 16 8 0 1.399053 1.190236 -0.523945 17 8 0 3.206603 -0.646800 -0.147666 18 1 0 1.197669 -0.470302 1.810941 19 1 0 -0.094110 2.799259 0.557275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355667 0.000000 3 C 2.456747 1.459054 0.000000 4 C 2.845270 2.492428 1.454782 0.000000 5 C 2.428611 2.821134 2.499141 1.456371 0.000000 6 C 1.446125 2.436601 2.859382 2.455312 1.355714 7 H 4.053141 2.705937 2.151275 3.460139 4.641550 8 H 1.090216 2.137656 3.456643 3.934609 3.392214 9 H 2.135494 1.089166 2.182572 3.466374 3.910238 10 C 3.699298 2.463026 1.376851 2.469722 3.768391 11 C 4.215915 3.758564 2.458993 1.376214 2.460961 12 H 3.431526 3.911572 3.472153 2.181529 1.090577 13 H 2.179962 3.397548 3.946071 3.454605 2.139199 14 H 4.925918 4.219117 2.780592 2.174807 3.456926 15 S 4.797788 3.871151 2.880138 3.222771 4.351471 16 O 4.772644 4.127814 2.958044 2.585118 3.596844 17 O 5.999906 4.911678 3.923380 4.440305 5.689523 18 H 4.603317 3.441640 2.165078 2.797662 4.231601 19 H 4.859871 4.628066 3.446993 2.155392 2.713130 6 7 8 9 10 6 C 0.000000 7 H 4.874092 0.000000 8 H 2.178724 4.771301 0.000000 9 H 3.436499 2.454745 2.491414 0.000000 10 C 4.230073 1.082788 4.596211 2.668292 0.000000 11 C 3.698127 3.952513 5.304848 4.629877 2.872095 12 H 2.135798 5.586847 4.304816 5.000616 4.638793 13 H 1.087600 5.934322 2.464397 4.306834 5.315992 14 H 4.616703 3.708200 6.008997 4.921945 2.678482 15 S 5.007798 2.789491 5.692947 4.200987 2.322121 16 O 4.550883 3.715294 5.775618 4.776162 2.878252 17 O 6.345830 3.044928 6.849648 5.009716 2.925027 18 H 4.934184 1.791989 5.554382 3.697425 1.085618 19 H 4.055917 5.013380 5.923176 5.571376 3.938430 11 12 13 14 15 11 C 0.000000 12 H 2.666671 0.000000 13 H 4.595738 2.495229 0.000000 14 H 1.084754 3.719242 5.570905 0.000000 15 S 3.076487 4.957161 5.987940 2.984794 0.000000 16 O 2.036977 3.933694 5.456630 2.198542 1.460922 17 O 4.124562 6.294647 7.356517 3.691337 1.429315 18 H 2.702863 4.939107 6.015392 2.112313 2.518143 19 H 1.084233 2.469259 4.778012 1.814226 3.768842 16 17 18 19 16 O 0.000000 17 O 2.604519 0.000000 18 H 2.872218 2.811247 0.000000 19 H 2.446943 4.823584 3.732345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255189 0.6934731 0.5933350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6690312579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.021072 -0.003762 -0.017998 Rot= 0.999996 -0.000242 -0.001395 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392321275370E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 6 -0.000161404 0.000282716 0.000022197 2 6 0.000266988 0.000151111 0.000261821 3 6 -0.000457400 0.000342672 -0.000526507 4 6 -0.000245257 -0.000763140 -0.000506505 5 6 0.000483620 -0.000000357 0.000213696 6 6 -0.000015831 -0.000255665 0.000087122 7 1 0.000045566 0.000014688 -0.000080031 8 1 0.000005113 0.000003217 0.000008656 9 1 0.000003925 0.000008661 0.000009919 10 6 0.001695410 0.000528533 -0.001621433 11 6 0.002606838 -0.000552061 -0.001921940 12 1 0.000025616 -0.000005482 0.000005831 13 1 0.000005695 0.000011836 0.000018260 14 1 -0.000185468 0.000058477 0.000056076 15 16 -0.001706186 -0.001069348 0.001833252 16 8 -0.002280245 0.001054618 0.002080422 17 8 -0.000127150 0.000377339 0.000183152 18 1 -0.000115847 -0.000116186 0.000045413 19 1 0.000156016 -0.000071630 -0.000169401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606838 RMS 0.000806635 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 = 0.000003597 at pt 44 Maximum DWI gradient std dev = 0.076297508 at pt 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.26911 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767026 -1.136088 -0.431704 2 6 0 -1.610836 -1.552166 0.145523 3 6 0 -0.633343 -0.602193 0.658313 4 6 0 -0.931467 0.809723 0.525470 5 6 0 -2.172841 1.197430 -0.123140 6 6 0 -3.057795 0.270873 -0.572637 7 1 0 0.855758 -2.087886 1.119438 8 1 0 -3.504370 -1.847953 -0.803550 9 1 0 -1.383271 -2.611344 0.256863 10 6 0 0.605708 -1.034385 1.096171 11 6 0 0.028857 1.755913 0.837747 12 1 0 -2.370982 2.264695 -0.227362 13 1 0 -3.994738 0.556121 -1.045384 14 1 0 0.814934 1.591553 1.567944 15 16 0 1.924955 -0.171783 -0.573917 16 8 0 1.386193 1.194793 -0.511470 17 8 0 3.206004 -0.644729 -0.146594 18 1 0 1.193282 -0.474262 1.817448 19 1 0 -0.076051 2.792397 0.535494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357604 0.000000 3 C 2.454747 1.456328 0.000000 4 C 2.841063 2.486849 1.449148 0.000000 5 C 2.427669 2.819274 2.493866 1.453280 0.000000 6 C 1.443588 2.435757 2.855775 2.453053 1.357829 7 H 4.054198 2.705474 2.153449 3.455880 4.637856 8 H 1.090274 2.138622 3.454237 3.930568 3.392681 9 H 2.136652 1.089055 2.181797 3.461209 3.908271 10 C 3.704062 2.466757 1.383386 2.467659 3.766703 11 C 4.218072 3.756481 2.455885 1.383840 2.466308 12 H 3.429859 3.909641 3.467399 2.180804 1.090494 13 H 2.178865 3.397959 3.942494 3.451888 2.140356 14 H 4.926364 4.217891 2.781629 2.178974 3.455705 15 S 4.792159 3.863271 2.872026 3.214210 4.343946 16 O 4.763255 4.118204 2.945518 2.568087 3.580157 17 O 5.999984 4.910267 3.923044 4.436864 5.685602 18 H 4.602254 3.438064 2.167145 2.798639 4.229801 19 H 4.858993 4.624161 3.442223 2.159360 2.715556 6 7 8 9 10 6 C 0.000000 7 H 4.872654 0.000000 8 H 2.177653 4.771390 0.000000 9 H 3.435007 2.455869 2.491245 0.000000 10 C 4.232005 1.083019 4.600388 2.673438 0.000000 11 C 3.704314 3.941815 5.307108 4.626496 2.860997 12 H 2.136880 5.583071 4.304699 4.998580 4.636416 13 H 1.087529 5.933342 2.465465 4.306790 5.317901 14 H 4.617826 3.706899 6.009208 4.920913 2.676172 15 S 5.002373 2.771657 5.686813 4.193568 2.296451 16 O 4.539427 3.703675 5.767254 4.769376 2.857079 17 O 6.344684 3.034666 6.848975 5.009172 2.908236 18 H 4.933496 1.790230 5.551990 3.693395 1.085920 19 H 4.059167 5.002641 5.922774 5.566585 3.927265 11 12 13 14 15 11 C 0.000000 12 H 2.674423 0.000000 13 H 4.601630 2.494989 0.000000 14 H 1.085413 3.718374 5.570867 0.000000 15 S 3.050245 4.950919 5.982883 2.988155 0.000000 16 O 1.994393 3.916857 5.444942 2.192651 1.470270 17 O 4.101984 6.290790 7.355308 3.695648 1.430864 18 H 2.699886 4.938331 6.014404 2.114945 2.519021 19 H 1.084740 2.475303 4.780818 1.817094 3.744486 16 17 18 19 16 O 0.000000 17 O 2.613176 0.000000 18 H 2.871728 2.817369 0.000000 19 H 2.405542 4.801142 3.731712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0386670 0.6958584 0.5945881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9855111195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000205 -0.000078 -0.000118 Rot= 1.000000 0.000031 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464198609563E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319152 0.000585141 0.000061287 2 6 0.000510673 0.000375825 0.000575154 3 6 -0.000804260 0.000659230 -0.001168770 4 6 -0.000318460 -0.001529272 -0.001145517 5 6 0.001004925 -0.000077112 0.000496549 6 6 -0.000019741 -0.000513535 0.000222452 7 1 0.000133748 0.000072370 -0.000244250 8 1 0.000015971 0.000003615 0.000015904 9 1 0.000011515 0.000025335 0.000026224 10 6 0.003879898 0.001425305 -0.004100447 11 6 0.006150727 -0.001627024 -0.004907917 12 1 0.000060244 -0.000016163 0.000024057 13 1 0.000012086 0.000030930 0.000040234 14 1 -0.000297418 0.000063969 0.000183802 15 16 -0.004308684 -0.002390935 0.004545455 16 8 -0.005675736 0.002449992 0.005283941 17 8 -0.000243796 0.000821816 0.000456427 18 1 -0.000218491 -0.000198805 0.000138042 19 1 0.000425949 -0.000160682 -0.000502627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150727 RMS 0.001965618 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 = 0.000005280 at pt 68 Maximum DWI gradient std dev = 0.038584760 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 0.53817 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767802 -1.134510 -0.431459 2 6 0 -1.609655 -1.550997 0.147111 3 6 0 -0.635126 -0.600376 0.655029 4 6 0 -0.931793 0.805610 0.522222 5 6 0 -2.170183 1.196993 -0.121711 6 6 0 -3.057787 0.269560 -0.571933 7 1 0 0.860585 -2.084950 1.110379 8 1 0 -3.503750 -1.847996 -0.803114 9 1 0 -1.382772 -2.610269 0.257794 10 6 0 0.616823 -1.029804 1.083277 11 6 0 0.046869 1.750413 0.822164 12 1 0 -2.368836 2.264021 -0.226382 13 1 0 -3.994232 0.557288 -1.044040 14 1 0 0.809706 1.592040 1.578843 15 16 0 1.919956 -0.174414 -0.568760 16 8 0 1.373094 1.200399 -0.499210 17 8 0 3.205665 -0.643034 -0.145504 18 1 0 1.187518 -0.479043 1.825398 19 1 0 -0.060060 2.786238 0.516149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359967 0.000000 3 C 2.452359 1.453055 0.000000 4 C 2.836283 2.480686 1.443068 0.000000 5 C 2.426726 2.817430 2.488023 1.449635 0.000000 6 C 1.440568 2.434859 2.851580 2.450383 1.360394 7 H 4.055342 2.704640 2.156028 3.451650 4.634086 8 H 1.090326 2.139797 3.451339 3.925953 3.393327 9 H 2.138046 1.088936 2.180927 3.455652 3.906313 10 C 3.709593 2.470881 1.391108 2.466118 3.765372 11 C 4.220986 3.754874 2.453418 1.392981 2.472346 12 H 3.428008 3.907712 3.462282 2.180014 1.090397 13 H 2.177514 3.398517 3.938352 3.448677 2.141744 14 H 4.926861 4.216854 2.783462 2.183516 3.453649 15 S 4.787036 3.855594 2.864882 3.206737 4.337032 16 O 4.754305 4.109100 2.933940 2.551801 3.563332 17 O 6.000469 4.908903 3.923563 4.434297 5.682078 18 H 4.600826 3.433644 2.169451 2.800014 4.227823 19 H 4.858199 4.620503 3.437898 2.163988 2.717570 6 7 8 9 10 6 C 0.000000 7 H 4.871092 0.000000 8 H 2.176321 4.771271 0.000000 9 H 3.433298 2.456729 2.491010 0.000000 10 C 4.234480 1.083277 4.605110 2.679118 0.000000 11 C 3.711512 3.931312 5.310082 4.623628 2.850023 12 H 2.138208 5.579394 4.304571 4.996543 4.634506 13 H 1.087475 5.932301 2.466579 4.306728 5.320354 14 H 4.618690 3.707062 6.009449 4.920522 2.675230 15 S 4.997504 2.755344 5.680879 4.186239 2.271359 16 O 4.528185 3.694179 5.759226 4.763302 2.837255 17 O 6.343934 3.025849 6.848404 5.008634 2.891642 18 H 4.932567 1.788037 5.548974 3.688618 1.086174 19 H 4.062506 4.992913 5.922465 5.562248 3.916884 11 12 13 14 15 11 C 0.000000 12 H 2.683071 0.000000 13 H 4.608336 2.494677 0.000000 14 H 1.086078 3.716655 5.570283 0.000000 15 S 3.024580 4.945394 5.978202 2.994197 0.000000 16 O 1.951260 3.899714 5.433104 2.188400 1.481217 17 O 4.079579 6.287493 7.354363 3.702641 1.432410 18 H 2.697782 4.937798 6.013168 2.119650 2.522154 19 H 1.085363 2.480828 4.783316 1.819869 3.723299 16 17 18 19 16 O 0.000000 17 O 2.623293 0.000000 18 H 2.873807 2.825645 0.000000 19 H 2.366384 4.781491 3.732646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509999 0.6980758 0.5957165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2737265378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000143 -0.000070 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610096923691E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591992 0.001036520 0.000069754 2 6 0.000859882 0.000706395 0.001040632 3 6 -0.001424516 0.001079540 -0.002065860 4 6 -0.000577826 -0.002604462 -0.002013659 5 6 0.001679654 -0.000182089 0.000977225 6 6 -0.000062625 -0.000961522 0.000376367 7 1 0.000220837 0.000135952 -0.000412173 8 1 0.000035499 0.000000485 0.000016070 9 1 0.000024724 0.000049028 0.000039598 10 6 0.006843822 0.002695617 -0.007296796 11 6 0.011122571 -0.003103527 -0.009030570 12 1 0.000103195 -0.000032918 0.000044604 13 1 0.000024736 0.000056013 0.000055810 14 1 -0.000465293 0.000103914 0.000413763 15 16 -0.007475848 -0.004535824 0.007871923 16 8 -0.010428818 0.004920017 0.009592385 17 8 -0.000236648 0.001238169 0.000857171 18 1 -0.000384475 -0.000323138 0.000332600 19 1 0.000733122 -0.000278172 -0.000868845 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122571 RMS 0.003548253 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 = 0.000005498 at pt 68 Maximum DWI gradient std dev = 0.016242316 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.80729 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768754 -1.132807 -0.431341 2 6 0 -1.608351 -1.549809 0.148815 3 6 0 -0.637410 -0.598594 0.651627 4 6 0 -0.932652 0.801344 0.518912 5 6 0 -2.167539 1.196624 -0.120050 6 6 0 -3.057887 0.267970 -0.571305 7 1 0 0.864737 -2.082201 1.102498 8 1 0 -3.503021 -1.848113 -0.802923 9 1 0 -1.382257 -2.609234 0.258503 10 6 0 0.628058 -1.025232 1.070982 11 6 0 0.065332 1.745068 0.806686 12 1 0 -2.366856 2.263340 -0.225508 13 1 0 -3.993647 0.558414 -1.043046 14 1 0 0.803163 1.593537 1.590141 15 16 0 1.915317 -0.177340 -0.563906 16 8 0 1.359850 1.206915 -0.487099 17 8 0 3.205524 -0.641625 -0.144395 18 1 0 1.180720 -0.484431 1.834198 19 1 0 -0.045776 2.780722 0.498998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362720 0.000000 3 C 2.449659 1.449260 0.000000 4 C 2.831111 2.474159 1.436875 0.000000 5 C 2.425821 2.815648 2.481852 1.445498 0.000000 6 C 1.437137 2.433937 2.846965 2.447384 1.363360 7 H 4.056632 2.703538 2.158893 3.447610 4.630336 8 H 1.090361 2.141160 3.448006 3.920927 3.394150 9 H 2.139648 1.088821 2.179912 3.449928 3.904424 10 C 3.715760 2.475298 1.399746 2.465153 3.764381 11 C 4.224561 3.753694 2.451661 1.403353 2.478980 12 H 3.426033 3.905835 3.457024 2.179113 1.090290 13 H 2.175954 3.399231 3.933817 3.445057 2.143340 14 H 4.927264 4.215856 2.785947 2.188185 3.450705 15 S 4.782365 3.848101 2.858565 3.200195 4.330646 16 O 4.745817 4.100504 2.923287 2.536161 3.546449 17 O 6.001299 4.907562 3.924748 4.432453 5.678869 18 H 4.599065 3.428478 2.171890 2.801703 4.225621 19 H 4.857556 4.617117 3.434109 2.169074 2.719277 6 7 8 9 10 6 C 0.000000 7 H 4.869487 0.000000 8 H 2.174764 4.771031 0.000000 9 H 3.431417 2.457453 2.490697 0.000000 10 C 4.237413 1.083602 4.610257 2.685247 0.000000 11 C 3.719566 3.921039 5.313656 4.621251 2.839203 12 H 2.139766 5.575887 4.304454 4.994565 4.633045 13 H 1.087448 5.931282 2.467741 4.306667 5.323270 14 H 4.619165 3.708455 6.009570 4.920631 2.675470 15 S 4.993107 2.740277 5.675122 4.179051 2.246957 16 O 4.517202 3.686494 5.751562 4.757948 2.818797 17 O 6.343496 3.018160 6.847909 5.008148 2.875348 18 H 4.931364 1.785525 5.545401 3.683267 1.086462 19 H 4.065992 4.984102 5.922302 5.558386 3.907238 11 12 13 14 15 11 C 0.000000 12 H 2.692502 0.000000 13 H 4.615730 2.494312 0.000000 14 H 1.086811 3.714060 5.569070 0.000000 15 S 2.999437 4.940490 5.973840 3.002134 0.000000 16 O 1.907687 3.882371 5.421214 2.185018 1.493520 17 O 4.057298 6.284650 7.353621 3.711590 1.433940 18 H 2.696394 4.937401 6.011667 2.126044 2.526824 19 H 1.086092 2.485962 4.785629 1.822279 3.704832 16 17 18 19 16 O 0.000000 17 O 2.634589 0.000000 18 H 2.877700 2.835379 0.000000 19 H 2.329172 4.764176 3.734739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0625481 0.7001453 0.5967299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5381430978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851325354694E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996377 0.001630203 0.000043766 2 6 0.001319046 0.001099406 0.001652775 3 6 -0.002306695 0.001476581 -0.003209618 4 6 -0.001051111 -0.003862755 -0.003117419 5 6 0.002479239 -0.000270033 0.001650470 6 6 -0.000151026 -0.001611440 0.000546419 7 1 0.000305980 0.000203155 -0.000581065 8 1 0.000063076 -0.000006367 0.000008765 9 1 0.000039855 0.000075232 0.000047053 10 6 0.010444091 0.004213322 -0.010941490 11 6 0.017337720 -0.004867340 -0.014058599 12 1 0.000150642 -0.000052981 0.000063385 13 1 0.000044158 0.000086221 0.000062611 14 1 -0.000707476 0.000193734 0.000707241 15 16 -0.010972781 -0.007568196 0.011600006 16 8 -0.016314365 0.008538573 0.014782978 17 8 -0.000107985 0.001617282 0.001366569 18 1 -0.000614343 -0.000492853 0.000600532 19 1 0.001038352 -0.000401744 -0.001224379 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337720 RMS 0.005481777 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 = 0.000003988 at pt 69 Maximum DWI gradient std dev = 0.008387648 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.07643 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769850 -1.131026 -0.431305 2 6 0 -1.606957 -1.548629 0.150611 3 6 0 -0.639962 -0.597020 0.648128 4 6 0 -0.933843 0.797159 0.515518 5 6 0 -2.164922 1.196333 -0.118208 6 6 0 -3.058067 0.266178 -0.570719 7 1 0 0.868503 -2.079614 1.095308 8 1 0 -3.502207 -1.848290 -0.802909 9 1 0 -1.381765 -2.608272 0.259027 10 6 0 0.639284 -1.020704 1.059206 11 6 0 0.084100 1.739795 0.791262 12 1 0 -2.365005 2.262678 -0.224739 13 1 0 -3.992996 0.559522 -1.042334 14 1 0 0.795581 1.595896 1.601241 15 16 0 1.910937 -0.180517 -0.559279 16 8 0 1.346509 1.214197 -0.475076 17 8 0 3.205534 -0.640405 -0.143264 18 1 0 1.173242 -0.490242 1.843280 19 1 0 -0.032885 2.775726 0.483714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365773 0.000000 3 C 2.446786 1.445047 0.000000 4 C 2.825826 2.467582 1.430974 0.000000 5 C 2.424988 2.813965 2.475659 1.441008 0.000000 6 C 1.433417 2.433015 2.842170 2.444214 1.366624 7 H 4.058075 2.702277 2.161833 3.443898 4.626674 8 H 1.090369 2.142655 3.444362 3.915756 3.395125 9 H 2.141400 1.088719 2.178717 3.444326 3.902647 10 C 3.722363 2.479889 1.408887 2.464742 3.763658 11 C 4.228630 3.752844 2.450604 1.414498 2.486078 12 H 3.424003 3.904047 3.451890 2.178061 1.090172 13 H 2.174258 3.400088 3.929134 3.441191 2.145086 14 H 4.927438 4.214802 2.788923 2.192643 3.446844 15 S 4.778034 3.840736 2.852787 3.194340 4.324683 16 O 4.737763 4.092390 2.913445 2.520953 3.529564 17 O 6.002407 4.906252 3.926325 4.431142 5.675916 18 H 4.596989 3.422692 2.174281 2.803598 4.223187 19 H 4.857051 4.613969 3.430888 2.174273 2.720731 6 7 8 9 10 6 C 0.000000 7 H 4.867889 0.000000 8 H 2.173050 4.770728 0.000000 9 H 3.429421 2.458160 2.490292 0.000000 10 C 4.240652 1.084036 4.615660 2.691709 0.000000 11 C 3.728237 3.910962 5.317644 4.619278 2.828495 12 H 2.141506 5.572576 4.304366 4.992689 4.631940 13 H 1.087458 5.930323 2.468959 4.306622 5.326500 14 H 4.619109 3.710884 6.009437 4.921118 2.676719 15 S 4.989055 2.725967 5.669475 4.171990 2.223176 16 O 4.506460 3.680189 5.744245 4.753279 2.801602 17 O 6.343289 3.011163 6.847475 5.007759 2.859406 18 H 4.929862 1.782815 5.541339 3.677495 1.086864 19 H 4.069568 4.976031 5.922256 5.554944 3.898190 11 12 13 14 15 11 C 0.000000 12 H 2.702550 0.000000 13 H 4.623617 2.493904 0.000000 14 H 1.087649 3.710540 5.567139 0.000000 15 S 2.974710 4.936071 5.969709 3.011230 0.000000 16 O 1.863745 3.864883 5.409316 2.181813 1.506949 17 O 4.035102 6.282152 7.353026 3.721856 1.435460 18 H 2.695559 4.937050 6.009891 2.133819 2.532275 19 H 1.086933 2.490764 4.787783 1.824068 3.688584 16 17 18 19 16 O 0.000000 17 O 2.646813 0.000000 18 H 2.882692 2.845895 0.000000 19 H 2.293552 4.748727 3.737608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0734092 0.7021027 0.5976459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7852064493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000012 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120115190182E-01 A.U. after 17 cycles NFock= 16 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=1.41D-02 Max=9.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483449 0.002268098 0.000006535 2 6 0.001824096 0.001479218 0.002334793 3 6 -0.003210289 0.001651692 -0.004480071 4 6 -0.001578539 -0.004978227 -0.004373292 5 6 0.003293220 -0.000306418 0.002431054 6 6 -0.000268213 -0.002357419 0.000734417 7 1 0.000397386 0.000268121 -0.000757334 8 1 0.000094537 -0.000016628 -0.000003412 9 1 0.000051309 0.000097356 0.000048298 10 6 0.014177219 0.005771771 -0.014595657 11 6 0.024024003 -0.006768590 -0.019443409 12 1 0.000196453 -0.000071525 0.000078529 13 1 0.000068749 0.000119226 0.000061335 14 1 -0.000990286 0.000324225 0.000980636 15 16 -0.014516575 -0.011146128 0.015396204 16 8 -0.022608626 0.012877028 0.020312357 17 8 0.000085431 0.001983804 0.001928663 18 1 -0.000866447 -0.000681808 0.000866990 19 1 0.001310023 -0.000513794 -0.001526635 ------------------------------------------------------------------- Cartesian Forces: Max 0.024024003 RMS 0.007548260 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 = 0.000001672 at pt 25 Maximum DWI gradient std dev = 0.005519603 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.34559 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771047 -1.129226 -0.431306 2 6 0 -1.605524 -1.547488 0.152465 3 6 0 -0.642519 -0.595791 0.644551 4 6 0 -0.935126 0.793277 0.512019 5 6 0 -2.162361 1.196118 -0.116241 6 6 0 -3.058295 0.264277 -0.570137 7 1 0 0.872182 -2.077135 1.088327 8 1 0 -3.501332 -1.848514 -0.803007 9 1 0 -1.381334 -2.607405 0.259414 10 6 0 0.650380 -1.016223 1.047811 11 6 0 0.103031 1.734476 0.775805 12 1 0 -2.363250 2.262054 -0.224047 13 1 0 -3.992290 0.560638 -1.041826 14 1 0 0.787283 1.598941 1.611595 15 16 0 1.906695 -0.183903 -0.554783 16 8 0 1.333111 1.222087 -0.463060 17 8 0 3.205637 -0.639275 -0.142109 18 1 0 1.165449 -0.496281 1.852104 19 1 0 -0.021046 2.771098 0.469913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369004 0.000000 3 C 2.443901 1.440574 0.000000 4 C 2.820724 2.461279 1.425725 0.000000 5 C 2.424251 2.812409 2.469749 1.436349 0.000000 6 C 1.429559 2.432116 2.837456 2.441055 1.370054 7 H 4.059671 2.700998 2.164633 3.440604 4.623161 8 H 1.090346 2.144209 3.440574 3.910725 3.396215 9 H 2.143224 1.088634 2.177330 3.439120 3.901014 10 C 3.729171 2.484550 1.418087 2.464790 3.763108 11 C 4.232993 3.752200 2.450146 1.425906 2.493507 12 H 3.421993 3.902374 3.447123 2.176841 1.090045 13 H 2.172513 3.401055 3.924558 3.437267 2.146900 14 H 4.927277 4.213622 2.792196 2.196556 3.442105 15 S 4.773903 3.833438 2.847200 3.188870 4.319026 16 O 4.730095 4.084727 2.904239 2.505905 3.512731 17 O 6.003702 4.904987 3.927981 4.430125 5.673159 18 H 4.594625 3.416446 2.176427 2.805566 4.220535 19 H 4.856668 4.611022 3.428216 2.179241 2.722015 6 7 8 9 10 6 C 0.000000 7 H 4.866350 0.000000 8 H 2.171267 4.770433 0.000000 9 H 3.427377 2.458987 2.489789 0.000000 10 C 4.244020 1.084607 4.621141 2.698386 0.000000 11 C 3.737249 3.900979 5.321833 4.617567 2.817787 12 H 2.143357 5.569462 4.304324 4.990944 4.631056 13 H 1.087504 5.929459 2.470241 4.306601 5.329864 14 H 4.618415 3.714102 6.008950 4.921853 2.678746 15 S 4.985200 2.711891 5.663859 4.165022 2.199862 16 O 4.495922 3.674795 5.737247 4.749231 2.785477 17 O 6.343222 3.004401 6.847078 5.007500 2.843824 18 H 4.928054 1.780017 5.536876 3.671458 1.087439 19 H 4.073173 4.968466 5.922291 5.551845 3.889547 11 12 13 14 15 11 C 0.000000 12 H 2.713039 0.000000 13 H 4.631774 2.493461 0.000000 14 H 1.088630 3.706098 5.564444 0.000000 15 S 2.950228 4.931989 5.965699 3.020730 0.000000 16 O 1.819458 3.847303 5.397442 2.178105 1.521255 17 O 4.012907 6.279882 7.352512 3.732764 1.436982 18 H 2.695075 4.936652 6.007843 2.142618 2.537741 19 H 1.087911 2.495320 4.789808 1.825044 3.673992 16 17 18 19 16 O 0.000000 17 O 2.659705 0.000000 18 H 2.888059 2.856519 0.000000 19 H 2.259118 4.734628 3.740854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0837464 0.7039919 0.5984887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228453440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165820376079E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954801 0.002804659 -0.000000551 2 6 0.002260326 0.001758570 0.002964074 3 6 -0.003787101 0.001470542 -0.005695103 4 6 -0.001885460 -0.005609009 -0.005629625 5 6 0.003969745 -0.000282735 0.003179782 6 6 -0.000380719 -0.003019447 0.000944899 7 1 0.000502086 0.000327131 -0.000945660 8 1 0.000123748 -0.000028972 -0.000015769 9 1 0.000053739 0.000109736 0.000045928 10 6 0.017402133 0.007153872 -0.017816760 11 6 0.030104401 -0.008642906 -0.024471368 12 1 0.000234148 -0.000083797 0.000090616 13 1 0.000095154 0.000151618 0.000056005 14 1 -0.001255926 0.000467636 0.001144953 15 16 -0.017840916 -0.014707452 0.018917771 16 8 -0.028336233 0.017206672 0.025456570 17 8 0.000258251 0.002377993 0.002468967 18 1 -0.001082576 -0.000851798 0.001049303 19 1 0.001520001 -0.000602312 -0.001744032 ------------------------------------------------------------------- Cartesian Forces: Max 0.030104401 RMS 0.009455590 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 = 0.000004928 at pt 27 Maximum DWI gradient std dev = 0.004460977 at pt 25 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.61476 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772301 -1.127463 -0.431297 2 6 0 -1.604104 -1.546415 0.154344 3 6 0 -0.644854 -0.594978 0.640905 4 6 0 -0.936281 0.789845 0.508397 5 6 0 -2.159884 1.195974 -0.114197 6 6 0 -3.058545 0.262357 -0.569524 7 1 0 0.876028 -2.074699 1.081162 8 1 0 -3.500421 -1.848782 -0.803160 9 1 0 -1.380997 -2.606647 0.259719 10 6 0 0.661265 -1.011773 1.036641 11 6 0 0.121994 1.729004 0.760242 12 1 0 -2.361565 2.261482 -0.223392 13 1 0 -3.991532 0.561782 -1.041444 14 1 0 0.778591 1.602487 1.620773 15 16 0 1.902474 -0.187460 -0.550317 16 8 0 1.319705 1.230439 -0.450989 17 8 0 3.205777 -0.638147 -0.140926 18 1 0 1.157662 -0.502385 1.860234 19 1 0 -0.009992 2.766714 0.457265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372290 0.000000 3 C 2.441145 1.436014 0.000000 4 C 2.816038 2.455494 1.421346 0.000000 5 C 2.423627 2.810996 2.464347 1.431702 0.000000 6 C 1.425708 2.431263 2.833031 2.438065 1.373518 7 H 4.061415 2.699839 2.167136 3.437751 4.619842 8 H 1.090294 2.145753 3.436803 3.906065 3.397387 9 H 2.145045 1.088565 2.175781 3.434498 3.899539 10 C 3.735987 2.489214 1.426979 2.465162 3.762639 11 C 4.237466 3.751652 2.450141 1.437147 2.501146 12 H 3.420070 3.900835 3.442887 2.175469 1.089911 13 H 2.170796 3.402090 3.920287 3.433450 2.148702 14 H 4.926709 4.212272 2.795566 2.199671 3.436570 15 S 4.769831 3.826146 2.841471 3.183477 4.313565 16 O 4.722776 4.077500 2.895492 2.490787 3.496021 17 O 6.005094 4.903783 3.929437 4.429156 5.670541 18 H 4.591998 3.409899 2.178164 2.807475 4.217691 19 H 4.856389 4.608257 3.426039 2.183720 2.723203 6 7 8 9 10 6 C 0.000000 7 H 4.864921 0.000000 8 H 2.169504 4.770221 0.000000 9 H 3.425346 2.460060 2.489183 0.000000 10 C 4.247370 1.085319 4.626562 2.705192 0.000000 11 C 3.746352 3.890979 5.326036 4.615992 2.806968 12 H 2.145248 5.566537 4.304345 4.989348 4.630268 13 H 1.087580 5.928712 2.471596 4.306607 5.333201 14 H 4.617030 3.717845 6.008049 4.922712 2.681293 15 S 4.981406 2.697589 5.658196 4.158101 2.176816 16 O 4.485567 3.669915 5.730553 4.745749 2.770217 17 O 6.343211 2.997484 6.846698 5.007394 2.828568 18 H 4.925947 1.777200 5.532105 3.665290 1.088206 19 H 4.076736 4.961205 5.922378 5.549026 3.881137 11 12 13 14 15 11 C 0.000000 12 H 2.723809 0.000000 13 H 4.639997 2.492986 0.000000 14 H 1.089790 3.700785 5.560984 0.000000 15 S 2.925835 4.928105 5.961700 3.029959 0.000000 16 O 1.774870 3.829700 5.385627 2.173344 1.536204 17 O 3.990643 6.277734 7.352008 3.743695 1.438513 18 H 2.694753 4.936134 6.005529 2.152097 2.542574 19 H 1.089062 2.499691 4.791713 1.825113 3.660585 16 17 18 19 16 O 0.000000 17 O 2.673017 0.000000 18 H 2.893215 2.866678 0.000000 19 H 2.225569 4.721449 3.744161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0937365 0.7058543 0.5992824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2585263481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000022 -0.000040 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220590036099E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002319144 0.003130561 0.000057450 2 6 0.002533958 0.001878967 0.003436181 3 6 -0.003813491 0.000960847 -0.006714670 4 6 -0.001772081 -0.005625212 -0.006747034 5 6 0.004402534 -0.000211584 0.003774724 6 6 -0.000458575 -0.003448155 0.001179557 7 1 0.000619796 0.000376897 -0.001140702 8 1 0.000145341 -0.000041304 -0.000023508 9 1 0.000044603 0.000109810 0.000044133 10 6 0.019673263 0.008205800 -0.020324405 11 6 0.034669250 -0.010304528 -0.028509216 12 1 0.000259458 -0.000087504 0.000102062 13 1 0.000119436 0.000180143 0.000051893 14 1 -0.001450892 0.000593278 0.001154053 15 16 -0.020760843 -0.017757898 0.021929987 16 8 -0.032654940 0.020839946 0.029564576 17 8 0.000331405 0.002833180 0.002926047 18 1 -0.001217739 -0.000973269 0.001100884 19 1 0.001648662 -0.000659976 -0.001862012 ------------------------------------------------------------------- Cartesian Forces: Max 0.034669250 RMS 0.010960920 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 = 0.000006873 at pt 28 Maximum DWI gradient std dev = 0.003721271 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.88394 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773578 -1.125778 -0.431239 2 6 0 -1.602735 -1.545434 0.156223 3 6 0 -0.646803 -0.594586 0.637172 4 6 0 -0.937136 0.786922 0.504623 5 6 0 -2.157509 1.195890 -0.112108 6 6 0 -3.058796 0.260488 -0.568846 7 1 0 0.880230 -2.072253 1.073533 8 1 0 -3.499499 -1.849085 -0.803320 9 1 0 -1.380784 -2.606010 0.259994 10 6 0 0.671914 -1.007338 1.025541 11 6 0 0.140862 1.723326 0.744545 12 1 0 -2.359938 2.260971 -0.222729 13 1 0 -3.990727 0.562967 -1.041118 14 1 0 0.769787 1.606367 1.628491 15 16 0 1.898169 -0.191170 -0.545787 16 8 0 1.306365 1.239135 -0.438839 17 8 0 3.205902 -0.636944 -0.139709 18 1 0 1.150122 -0.508448 1.867370 19 1 0 0.000433 2.762510 0.445533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375535 0.000000 3 C 2.438615 1.431513 0.000000 4 C 2.811899 2.450365 1.417895 0.000000 5 C 2.423124 2.809740 2.459565 1.427208 0.000000 6 C 1.421977 2.430472 2.829018 2.435346 1.376919 7 H 4.063308 2.698910 2.169272 3.435311 4.616748 8 H 1.090219 2.147240 3.433170 3.901916 3.398616 9 H 2.146803 1.088509 2.174124 3.430547 3.898231 10 C 3.742680 2.493850 1.435343 2.465718 3.762193 11 C 4.241913 3.751139 2.450441 1.447928 2.508894 12 H 3.418281 3.899446 3.439254 2.173989 1.089776 13 H 2.169162 3.403158 3.916429 3.429852 2.150428 14 H 4.925703 4.210735 2.798864 2.201853 3.430341 15 S 4.765694 3.818793 2.835316 3.177889 4.308194 16 O 4.715804 4.070724 2.887074 2.475463 3.479518 17 O 6.006507 4.902644 3.930480 4.428015 5.667999 18 H 4.589131 3.403173 2.179391 2.809219 4.214680 19 H 4.856197 4.605674 3.424286 2.187573 2.724330 6 7 8 9 10 6 C 0.000000 7 H 4.863643 0.000000 8 H 2.167832 4.770158 0.000000 9 H 3.423377 2.461489 2.488478 0.000000 10 C 4.250606 1.086159 4.631841 2.712081 0.000000 11 C 3.755356 3.880892 5.330125 4.614471 2.795980 12 H 2.147122 5.563795 4.304445 4.987912 4.629487 13 H 1.087671 5.928099 2.473024 4.306635 5.336399 14 H 4.614947 3.721884 6.006718 4.923603 2.684136 15 S 4.977553 2.682698 5.652418 4.151177 2.153811 16 O 4.475409 3.665263 5.724184 4.742814 2.755645 17 O 6.343184 2.990120 6.846318 5.007462 2.813555 18 H 4.923556 1.774403 5.527103 3.659086 1.089152 19 H 4.080192 4.954126 5.922497 5.546458 3.872861 11 12 13 14 15 11 C 0.000000 12 H 2.734718 0.000000 13 H 4.648123 2.492478 0.000000 14 H 1.091141 3.694686 5.556797 0.000000 15 S 2.901445 4.924311 5.957615 3.038399 0.000000 16 O 1.730097 3.812169 5.373930 2.167171 1.551594 17 O 3.968280 6.275618 7.351448 3.754148 1.440062 18 H 2.694468 4.935456 6.002963 2.161981 2.546285 19 H 1.090427 2.503891 4.793483 1.824271 3.648061 16 17 18 19 16 O 0.000000 17 O 2.686521 0.000000 18 H 2.897768 2.875953 0.000000 19 H 2.192771 4.708909 3.747342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1035333 0.7077241 0.6000473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4981094903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281738498369E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002529449 0.003213169 0.000194882 2 6 0.002614117 0.001828137 0.003702669 3 6 -0.003279426 0.000273011 -0.007489966 4 6 -0.001210488 -0.005134733 -0.007648519 5 6 0.004569402 -0.000114344 0.004154531 6 6 -0.000487049 -0.003583831 0.001435209 7 1 0.000742533 0.000413757 -0.001328417 8 1 0.000156058 -0.000051454 -0.000023352 9 1 0.000024565 0.000098261 0.000046717 10 6 0.020864370 0.008857657 -0.022031330 11 6 0.037210413 -0.011549762 -0.031126294 12 1 0.000271094 -0.000083127 0.000115627 13 1 0.000138476 0.000202506 0.000053348 14 1 -0.001545672 0.000679821 0.001017731 15 16 -0.023178265 -0.020036078 0.024322078 16 8 -0.035051793 0.023342537 0.032192626 17 8 0.000260432 0.003361160 0.003270845 18 1 -0.001255008 -0.001035196 0.001022519 19 1 0.001685688 -0.000681491 -0.001880903 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210413 RMS 0.011929982 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 = 0.000007623 at pt 19 Maximum DWI gradient std dev = 0.003119546 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.15312 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774855 -1.124195 -0.431097 2 6 0 -1.601440 -1.544566 0.158087 3 6 0 -0.648264 -0.594580 0.633302 4 6 0 -0.937571 0.784491 0.500653 5 6 0 -2.155231 1.195862 -0.109993 6 6 0 -3.059036 0.258718 -0.568072 7 1 0 0.884935 -2.069762 1.065229 8 1 0 -3.498592 -1.849418 -0.803441 9 1 0 -1.380724 -2.605502 0.260290 10 6 0 0.682359 -1.002902 1.014348 11 6 0 0.159506 1.717447 0.728740 12 1 0 -2.358358 2.260528 -0.222006 13 1 0 -3.989877 0.564205 -1.040780 14 1 0 0.761094 1.610449 1.634608 15 16 0 1.893682 -0.195041 -0.541100 16 8 0 1.293194 1.248085 -0.426633 17 8 0 3.205965 -0.635591 -0.138446 18 1 0 1.143001 -0.514420 1.873328 19 1 0 0.010279 2.758479 0.434568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378678 0.000000 3 C 2.436356 1.427182 0.000000 4 C 2.808354 2.445931 1.415320 0.000000 5 C 2.422748 2.808647 2.455427 1.422958 0.000000 6 C 1.418439 2.429758 2.825462 2.432945 1.380194 7 H 4.065361 2.698296 2.171042 3.433225 4.613899 8 H 1.090129 2.148640 3.429755 3.898328 3.399884 9 H 2.148462 1.088461 2.172428 3.427274 3.897094 10 C 3.749181 2.498464 1.443080 2.466339 3.761732 11 C 4.246249 3.750641 2.450932 1.458084 2.516651 12 H 3.416656 3.898222 3.436221 2.172454 1.089642 13 H 2.167646 3.404237 3.913019 3.426531 2.152041 14 H 4.924262 4.209015 2.801973 2.203072 3.423517 15 S 4.761372 3.811294 2.828487 3.171864 4.302808 16 O 4.709221 4.064444 2.878912 2.459897 3.463326 17 O 6.007878 4.901563 3.930949 4.426508 5.665462 18 H 4.586045 3.396353 2.180073 2.810727 4.211528 19 H 4.856079 4.603289 3.422890 2.190757 2.725390 6 7 8 9 10 6 C 0.000000 7 H 4.862550 0.000000 8 H 2.166297 4.770303 0.000000 9 H 3.421501 2.463363 2.487680 0.000000 10 C 4.253677 1.087114 4.636949 2.719052 0.000000 11 C 3.764123 3.870714 5.334021 4.612986 2.784824 12 H 2.148942 5.561235 4.304631 4.986645 4.628661 13 H 1.087769 5.927635 2.474524 4.306682 5.339398 14 H 4.612197 3.726055 6.004971 4.924468 2.687104 15 S 4.973533 2.666916 5.646450 4.144187 2.130578 16 O 4.465507 3.660661 5.718192 4.740447 2.741622 17 O 6.343075 2.982090 6.845924 5.007720 2.798650 18 H 4.920903 1.771641 5.521929 3.652904 1.090253 19 H 4.083477 4.947187 5.922630 5.544146 3.864689 11 12 13 14 15 11 C 0.000000 12 H 2.745632 0.000000 13 H 4.656023 2.491938 0.000000 14 H 1.092682 3.687899 5.551941 0.000000 15 S 2.877059 4.920516 5.953352 3.045694 0.000000 16 O 1.685360 3.794832 5.362435 2.159434 1.567259 17 O 3.945848 6.273451 7.350773 3.763750 1.441632 18 H 2.694174 4.934600 6.000158 2.172075 2.548526 19 H 1.092041 2.507885 4.795074 1.822578 3.636263 16 17 18 19 16 O 0.000000 17 O 2.699997 0.000000 18 H 2.901517 2.884049 0.000000 19 H 2.160747 4.696857 3.750327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1132619 0.7096294 0.6007995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7457952452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346125973197E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.41D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002580490 0.003079390 0.000408626 2 6 0.002523375 0.001629050 0.003764006 3 6 -0.002317242 -0.000423378 -0.008041702 4 6 -0.000308676 -0.004356221 -0.008313338 5 6 0.004508765 -0.000011585 0.004312040 6 6 -0.000465098 -0.003443454 0.001705080 7 1 0.000857822 0.000434338 -0.001492153 8 1 0.000154754 -0.000057617 -0.000013534 9 1 -0.000003524 0.000077789 0.000056211 10 6 0.021069905 0.009098929 -0.022968140 11 6 0.037550083 -0.012175485 -0.032065020 12 1 0.000269929 -0.000072737 0.000133485 13 1 0.000150340 0.000217428 0.000063064 14 1 -0.001536399 0.000718623 0.000782338 15 16 -0.025044855 -0.021491549 0.026050129 16 8 -0.035294079 0.024526507 0.033079618 17 8 0.000037601 0.003954387 0.003504116 18 1 -0.001200831 -0.001041894 0.000844266 19 1 0.001628620 -0.000662520 -0.001809092 ------------------------------------------------------------------- Cartesian Forces: Max 0.037550083 RMS 0.012316070 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 = 0.000007765 at pt 19 Maximum DWI gradient std dev = 0.002779467 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.42229 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776121 -1.122725 -0.430832 2 6 0 -1.600226 -1.543826 0.159934 3 6 0 -0.649166 -0.594906 0.629210 4 6 0 -0.937499 0.782491 0.496414 5 6 0 -2.153033 1.195881 -0.107854 6 6 0 -3.059252 0.257079 -0.567161 7 1 0 0.890268 -2.067204 1.056061 8 1 0 -3.497726 -1.849768 -0.803470 9 1 0 -1.380842 -2.605134 0.260668 10 6 0 0.692687 -0.998442 1.002873 11 6 0 0.177772 1.711438 0.712915 12 1 0 -2.356815 2.260154 -0.221160 13 1 0 -3.988986 0.565509 -1.040359 14 1 0 0.752668 1.614639 1.639103 15 16 0 1.888901 -0.199108 -0.536156 16 8 0 1.280343 1.257223 -0.414440 17 8 0 3.205920 -0.634008 -0.137115 18 1 0 1.136416 -0.520306 1.877999 19 1 0 0.019519 2.754659 0.424283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.434383 1.423090 0.000000 4 C 2.805381 2.442166 1.413505 0.000000 5 C 2.422496 2.807722 2.451898 1.418998 0.000000 6 C 1.415135 2.429132 2.822357 2.430861 1.383309 7 H 4.067591 2.698060 2.172491 3.431429 4.611302 8 H 1.090030 2.149943 3.426594 3.895286 3.401185 9 H 2.150003 1.088417 2.170758 3.424637 3.896127 10 C 3.755473 2.503086 1.450184 2.466927 3.761235 11 C 4.250426 3.750174 2.451541 1.467530 2.524305 12 H 3.415209 3.897169 3.433740 2.170912 1.089515 13 H 2.166264 3.405315 3.910042 3.423496 2.153522 14 H 4.922412 4.207131 2.804837 2.203378 3.416185 15 S 4.756741 3.803526 2.820729 3.165166 4.297286 16 O 4.703118 4.058751 2.870991 2.444146 3.447583 17 O 6.009153 4.900514 3.930708 4.424449 5.662838 18 H 4.582745 3.389477 2.180216 2.811972 4.208253 19 H 4.856020 4.601133 3.421801 2.193292 2.726342 6 7 8 9 10 6 C 0.000000 7 H 4.861671 0.000000 8 H 2.164926 4.770704 0.000000 9 H 3.419740 2.465757 2.486798 0.000000 10 C 4.256569 1.088173 4.641895 2.726142 0.000000 11 C 3.772543 3.860510 5.337687 4.611572 2.773564 12 H 2.150685 5.558856 4.304907 4.985551 4.627760 13 H 1.087866 5.927333 2.476090 4.306747 5.342172 14 H 4.608829 3.730261 6.002843 4.925285 2.690089 15 S 4.969234 2.649945 5.640202 4.137041 2.106768 16 O 4.455973 3.656002 5.712677 4.738721 2.728028 17 O 6.342819 2.973208 6.845507 5.008188 2.783653 18 H 4.918004 1.768917 5.516613 3.646760 1.091493 19 H 4.086526 4.940416 5.922764 5.542126 3.856641 11 12 13 14 15 11 C 0.000000 12 H 2.756396 0.000000 13 H 4.663582 2.491363 0.000000 14 H 1.094394 3.680510 5.546483 0.000000 15 S 2.852775 4.916635 5.948817 3.051631 0.000000 16 O 1.641007 3.777850 5.351269 2.150168 1.583053 17 O 3.923435 6.271145 7.349923 3.772242 1.443229 18 H 2.693901 4.933568 5.997129 2.182275 2.549028 19 H 1.093921 2.511593 4.796423 1.820148 3.625158 16 17 18 19 16 O 0.000000 17 O 2.713210 0.000000 18 H 2.904411 2.890754 0.000000 19 H 2.129659 4.685230 3.753151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1230246 0.7115966 0.6015522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044565407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410521369308E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.72D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002489032 0.002781824 0.000687634 2 6 0.002308481 0.001320687 0.003644215 3 6 -0.001100194 -0.001003948 -0.008418166 4 6 0.000768119 -0.003501264 -0.008746596 5 6 0.004278432 0.000079892 0.004266760 6 6 -0.000398846 -0.003081893 0.001980779 7 1 0.000952225 0.000435393 -0.001616769 8 1 0.000141483 -0.000058553 0.000006961 9 1 -0.000035873 0.000051698 0.000073933 10 6 0.020459714 0.008945485 -0.023198650 11 6 0.035684382 -0.012000556 -0.031171561 12 1 0.000257682 -0.000058703 0.000157072 13 1 0.000153966 0.000224287 0.000082476 14 1 -0.001436617 0.000710639 0.000506506 15 16 -0.026322882 -0.022189550 0.027077115 16 8 -0.033307987 0.024355703 0.032076553 17 8 -0.000320205 0.004594925 0.003644632 18 1 -0.001073675 -0.001005447 0.000604662 19 1 0.001480828 -0.000600621 -0.001657556 ------------------------------------------------------------------- Cartesian Forces: Max 0.035684382 RMS 0.012119426 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= -0.0011196728 Current lowest Hessian eigenvalue = 0.0002114702 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007728 at pt 29 Maximum DWI gradient std dev = 0.002567822 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.69146 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777369 -1.121368 -0.430393 2 6 0 -1.599085 -1.543228 0.161770 3 6 0 -0.649437 -0.595516 0.624751 4 6 0 -0.936844 0.780837 0.491795 5 6 0 -2.150881 1.195943 -0.105680 6 6 0 -3.059434 0.255592 -0.566060 7 1 0 0.896361 -2.064573 1.045799 8 1 0 -3.496932 -1.850122 -0.803336 9 1 0 -1.381167 -2.604918 0.261202 10 6 0 0.703040 -0.993930 0.990864 11 6 0 0.195448 1.705440 0.697236 12 1 0 -2.355296 2.259853 -0.220103 13 1 0 -3.988058 0.566898 -1.039765 14 1 0 0.744602 1.618880 1.642057 15 16 0 1.883687 -0.203453 -0.530832 16 8 0 1.268041 1.266504 -0.402390 17 8 0 3.205710 -0.632088 -0.135675 18 1 0 1.130447 -0.526176 1.881304 19 1 0 0.028055 2.751138 0.414646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384549 0.000000 3 C 2.432682 1.419275 0.000000 4 C 2.802918 2.439008 1.412312 0.000000 5 C 2.422366 2.806967 2.448915 1.415336 0.000000 6 C 1.412085 2.428602 2.819663 2.429059 1.386247 7 H 4.070021 2.698251 2.173684 3.429857 4.608964 8 H 1.089926 2.151147 3.423696 3.892732 3.402512 9 H 2.151418 1.088375 2.169169 3.422562 3.895331 10 C 3.761576 2.507769 1.456697 2.467405 3.760693 11 C 4.254414 3.749789 2.452241 1.476205 2.531703 12 H 3.413945 3.896294 3.431743 2.169399 1.089395 13 H 2.165027 3.406392 3.907455 3.420724 2.154863 14 H 4.920192 4.205121 2.807455 2.202879 3.408413 15 S 4.751642 3.795312 2.811726 3.157528 4.291480 16 O 4.697665 4.053798 2.863365 2.428365 3.432498 17 O 6.010282 4.899460 3.929599 4.421632 5.660006 18 H 4.579216 3.382534 2.179844 2.812954 4.204867 19 H 4.856006 4.599251 3.420998 2.195237 2.727110 6 7 8 9 10 6 C 0.000000 7 H 4.861025 0.000000 8 H 2.163731 4.771405 0.000000 9 H 3.418107 2.468744 2.485843 0.000000 10 C 4.259287 1.089343 4.646717 2.733424 0.000000 11 C 3.780507 3.850426 5.341105 4.610318 2.762330 12 H 2.152338 5.556657 4.305274 4.984634 4.626766 13 H 1.087957 5.927205 2.477718 4.306832 5.344720 14 H 4.604891 3.734485 6.000377 4.926065 2.693056 15 S 4.964515 2.631415 5.633545 4.129603 2.081908 16 O 4.446996 3.651229 5.707808 4.737780 2.714764 17 O 6.342337 2.963273 6.845056 5.008894 2.768281 18 H 4.914860 1.766219 5.511148 3.640618 1.092865 19 H 4.089269 4.933901 5.922888 5.540467 3.848787 11 12 13 14 15 11 C 0.000000 12 H 2.766799 0.000000 13 H 4.670672 2.490754 0.000000 14 H 1.096244 3.672581 5.540479 0.000000 15 S 2.828812 4.912577 5.943891 3.056118 0.000000 16 O 1.597592 3.761455 5.340625 2.139608 1.598840 17 O 3.901213 6.268592 7.348826 3.779450 1.444861 18 H 2.693762 4.932370 5.993876 2.192574 2.547532 19 H 1.096066 2.514882 4.797435 1.817137 3.614817 16 17 18 19 16 O 0.000000 17 O 2.725867 0.000000 18 H 2.906526 2.895883 0.000000 19 H 2.099822 4.674031 3.755947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1329082 0.7136553 0.6023175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2758789634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000004 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471781439637E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278519 0.002375161 0.001019540 2 6 0.002020094 0.000944245 0.003370899 3 6 0.000215150 -0.001403961 -0.008666003 4 6 0.001851751 -0.002720164 -0.008953136 5 6 0.003928360 0.000146819 0.004042809 6 6 -0.000297547 -0.002563018 0.002252462 7 1 0.001012475 0.000413709 -0.001689310 8 1 0.000116711 -0.000053499 0.000039247 9 1 -0.000068517 0.000023159 0.000100227 10 6 0.019184715 0.008414047 -0.022764855 11 6 0.031698126 -0.010890481 -0.028370215 12 1 0.000236003 -0.000043057 0.000187195 13 1 0.000148501 0.000222640 0.000112372 14 1 -0.001268619 0.000662383 0.000245678 15 16 -0.026957443 -0.022228320 0.027333069 16 8 -0.029113898 0.022875676 0.029118569 17 8 -0.000782337 0.005260459 0.003719504 18 1 -0.000895384 -0.000939979 0.000339701 19 1 0.001250379 -0.000495820 -0.001437755 ------------------------------------------------------------------- Cartesian Forces: Max 0.031698126 RMS 0.011367885 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 = 0.000007634 at pt 29 Maximum DWI gradient std dev = 0.002591006 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.96059 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778602 -1.120121 -0.429700 2 6 0 -1.597999 -1.542794 0.163607 3 6 0 -0.648973 -0.596373 0.619693 4 6 0 -0.935516 0.779424 0.486623 5 6 0 -2.148727 1.196040 -0.103448 6 6 0 -3.059569 0.254275 -0.564686 7 1 0 0.903377 -2.061883 1.034124 8 1 0 -3.496259 -1.850456 -0.802917 9 1 0 -1.381741 -2.604874 0.262005 10 6 0 0.713614 -0.989340 0.977987 11 6 0 0.212185 1.699706 0.682002 12 1 0 -2.353788 2.259625 -0.218698 13 1 0 -3.987104 0.568396 -1.038861 14 1 0 0.736924 1.623153 1.643643 15 16 0 1.877842 -0.208217 -0.524964 16 8 0 1.256666 1.275891 -0.390716 17 8 0 3.205262 -0.629668 -0.134053 18 1 0 1.125164 -0.532177 1.883139 19 1 0 0.035691 2.748066 0.405684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387260 0.000000 3 C 2.431226 1.415761 0.000000 4 C 2.800872 2.436374 1.411606 0.000000 5 C 2.422352 2.806391 2.446413 1.411961 0.000000 6 C 1.409301 2.428180 2.817327 2.427475 1.388991 7 H 4.072673 2.698914 2.174687 3.428455 4.606893 8 H 1.089822 2.152258 3.421050 3.890577 3.403857 9 H 2.152712 1.088331 2.167711 3.420971 3.894711 10 C 3.767527 2.512584 1.462682 2.467710 3.760104 11 C 4.258182 3.749574 2.453050 1.484018 2.538604 12 H 3.412869 3.895608 3.430163 2.167941 1.089287 13 H 2.163941 3.407473 3.905202 3.418161 2.156053 14 H 4.917645 4.203045 2.809889 2.201733 3.400255 15 S 4.745853 3.786383 2.801017 3.148607 4.285192 16 O 4.693164 4.049861 2.856179 2.412854 3.418420 17 O 6.011205 4.898338 3.927387 4.417784 5.656796 18 H 4.575400 3.375463 2.178985 2.813708 4.201383 19 H 4.856026 4.597719 3.420502 2.196667 2.727577 6 7 8 9 10 6 C 0.000000 7 H 4.860630 0.000000 8 H 2.162717 4.772444 0.000000 9 H 3.416615 2.472402 2.484832 0.000000 10 C 4.261846 1.090646 4.651470 2.741003 0.000000 11 C 3.787859 3.840740 5.344267 4.609383 2.751365 12 H 2.153895 5.554648 4.305731 4.983904 4.625666 13 H 1.088041 5.927262 2.479404 4.306949 5.347051 14 H 4.600424 3.738811 5.997621 4.926853 2.696064 15 S 4.959184 2.610826 5.626293 4.121671 2.055345 16 O 4.438902 3.646329 5.703881 4.737888 2.701763 17 O 6.341523 2.952042 6.844567 5.009881 2.752146 18 H 4.911450 1.763523 5.505479 3.634380 1.094382 19 H 4.091607 4.927821 5.922989 5.539290 3.841265 11 12 13 14 15 11 C 0.000000 12 H 2.776506 0.000000 13 H 4.677099 2.490109 0.000000 14 H 1.098165 3.664139 5.533966 0.000000 15 S 2.805593 4.908231 5.938418 3.059161 0.000000 16 O 1.556047 3.746025 5.330831 2.128224 1.614453 17 O 3.879490 6.265638 7.347391 3.785247 1.446539 18 H 2.693987 4.931023 5.990377 2.203074 2.543705 19 H 1.098435 2.517546 4.797973 1.813753 3.605446 16 17 18 19 16 O 0.000000 17 O 2.737528 0.000000 18 H 2.908061 2.899203 0.000000 19 H 2.071795 4.663324 3.758965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429803 0.7158433 0.6031069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5604943097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527012076786E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-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 6 -0.001972084 0.001907349 0.001392879 2 6 0.001704932 0.000537868 0.002964437 3 6 0.001499143 -0.001605108 -0.008815006 4 6 0.002793655 -0.002094413 -0.008921842 5 6 0.003490535 0.000179191 0.003658073 6 6 -0.000173561 -0.001949197 0.002507100 7 1 0.001024710 0.000365364 -0.001697193 8 1 0.000080752 -0.000042219 0.000085157 9 1 -0.000097457 -0.000004987 0.000134436 10 6 0.017336358 0.007504576 -0.021653768 11 6 0.025799956 -0.008800198 -0.023723338 12 1 0.000205923 -0.000027404 0.000223871 13 1 0.000132704 0.000211756 0.000153320 14 1 -0.001057877 0.000583394 0.000044541 15 16 -0.026853312 -0.021684213 0.026686159 16 8 -0.022868915 0.020205904 0.024284143 17 8 -0.001309089 0.005924883 0.003759154 18 1 -0.000687961 -0.000859165 0.000080229 19 1 0.000951587 -0.000353381 -0.001162353 ------------------------------------------------------------------- Cartesian Forces: Max 0.026853312 RMS 0.010128865 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002949954 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 3.22965 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779820 -1.118981 -0.428617 2 6 0 -1.596933 -1.542560 0.165450 3 6 0 -0.647588 -0.597460 0.613666 4 6 0 -0.933385 0.778136 0.480642 5 6 0 -2.146517 1.196163 -0.101135 6 6 0 -3.059641 0.253159 -0.562903 7 1 0 0.911492 -2.059209 1.020605 8 1 0 -3.495805 -1.850732 -0.801981 9 1 0 -1.382622 -2.605041 0.263255 10 6 0 0.724627 -0.984686 0.963816 11 6 0 0.227365 1.694673 0.667758 12 1 0 -2.352287 2.259478 -0.216722 13 1 0 -3.986158 0.570031 -1.037416 14 1 0 0.729619 1.627476 1.644133 15 16 0 1.871089 -0.213620 -0.518352 16 8 0 1.246892 1.285332 -0.379835 17 8 0 3.204459 -0.626483 -0.132123 18 1 0 1.120666 -0.538568 1.883326 19 1 0 0.042065 2.745700 0.397541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389805 0.000000 3 C 2.429970 1.412575 0.000000 4 C 2.799130 2.434189 1.411254 0.000000 5 C 2.422439 2.806014 2.444343 1.408865 0.000000 6 C 1.406806 2.427885 2.815292 2.426016 1.391503 7 H 4.075544 2.700076 2.175555 3.427194 4.605124 8 H 1.089722 2.153278 3.418638 3.888710 3.405192 9 H 2.153886 1.088283 2.166436 3.419789 3.894287 10 C 3.773334 2.517588 1.468170 2.467792 3.759480 11 C 4.261672 3.749674 2.454046 1.490769 2.544607 12 H 3.411989 3.895139 3.428941 2.166558 1.089192 13 H 2.163019 3.408567 3.903224 3.415733 2.157068 14 H 4.914822 4.201009 2.812276 2.200152 3.391776 15 S 4.739059 3.776353 2.787926 3.137936 4.278167 16 O 4.690150 4.047425 2.849737 2.398181 3.406002 17 O 6.011827 4.897051 3.923686 4.412504 5.652959 18 H 4.571187 3.368151 2.177666 2.814312 4.197840 19 H 4.856061 4.596668 3.420387 2.197662 2.727569 6 7 8 9 10 6 C 0.000000 7 H 4.860499 0.000000 8 H 2.161887 4.773840 0.000000 9 H 3.415296 2.476786 2.483798 0.000000 10 C 4.264249 1.092128 4.656191 2.748970 0.000000 11 C 3.794325 3.831992 5.347151 4.609037 2.741147 12 H 2.155343 5.552863 4.306273 4.983390 4.624464 13 H 1.088119 5.927506 2.481123 4.307114 5.349165 14 H 4.595459 3.743463 5.994632 4.927736 2.699304 15 S 4.952975 2.587550 5.618196 4.112960 2.026263 16 O 4.432282 3.641384 5.701427 4.739505 2.689077 17 O 6.340213 2.939249 6.844051 5.011221 2.734769 18 H 4.907733 1.760793 5.499496 3.627863 1.096069 19 H 4.093384 4.922526 5.923054 5.538790 3.834363 11 12 13 14 15 11 C 0.000000 12 H 2.784944 0.000000 13 H 4.682544 2.489438 0.000000 14 H 1.100038 3.655182 5.526975 0.000000 15 S 2.783930 4.903478 5.932190 3.060871 0.000000 16 O 1.518040 3.732245 5.322488 2.116856 1.629621 17 O 3.858843 6.262057 7.345487 3.789493 1.448277 18 H 2.694988 4.929571 5.986600 2.214018 2.537082 19 H 1.100913 2.519257 4.797835 1.810290 3.597466 16 17 18 19 16 O 0.000000 17 O 2.747448 0.000000 18 H 2.909371 2.900338 0.000000 19 H 2.046605 4.653267 3.762626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1532473 0.7182074 0.6039305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8558266444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000047 -0.000008 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573908716624E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595431 0.001421233 0.001793580 2 6 0.001407345 0.000138399 0.002435558 3 6 0.002627959 -0.001618354 -0.008866239 4 6 0.003469514 -0.001643054 -0.008620460 5 6 0.002982293 0.000171401 0.003124811 6 6 -0.000046284 -0.001306212 0.002724694 7 1 0.000972838 0.000285057 -0.001625631 8 1 0.000033759 -0.000025293 0.000147394 9 1 -0.000118273 -0.000029970 0.000173949 10 6 0.014940569 0.006190532 -0.019777935 11 6 0.018515700 -0.005874423 -0.017625553 12 1 0.000167833 -0.000013096 0.000265301 13 1 0.000104542 0.000190298 0.000205555 14 1 -0.000830944 0.000485800 -0.000068575 15 16 -0.025854535 -0.020572483 0.024919019 16 8 -0.015066195 0.016611569 0.017994092 17 8 -0.001847505 0.006552397 0.003795686 18 1 -0.000474653 -0.000775641 -0.000144127 19 1 0.000611468 -0.000188160 -0.000851119 ------------------------------------------------------------------- Cartesian Forces: Max 0.025854535 RMS 0.008551584 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 = 0.000006477 at pt 29 Maximum DWI gradient std dev = 0.003676199 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 3.49850 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781006 -1.117962 -0.426917 2 6 0 -1.595831 -1.542593 0.167252 3 6 0 -0.645003 -0.598766 0.606135 4 6 0 -0.930281 0.776856 0.473548 5 6 0 -2.144214 1.196294 -0.098755 6 6 0 -3.059633 0.252296 -0.560512 7 1 0 0.920712 -2.056821 1.004873 8 1 0 -3.495767 -1.850884 -0.800077 9 1 0 -1.383870 -2.605478 0.265223 10 6 0 0.736139 -0.980167 0.948041 11 6 0 0.239932 1.691068 0.655436 12 1 0 -2.350835 2.259425 -0.213827 13 1 0 -3.985335 0.571798 -1.035019 14 1 0 0.722664 1.631884 1.643932 15 16 0 1.863121 -0.219930 -0.510857 16 8 0 1.239876 1.294680 -0.370450 17 8 0 3.203129 -0.622119 -0.129673 18 1 0 1.117114 -0.545744 1.881637 19 1 0 0.046574 2.744436 0.390553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392116 0.000000 3 C 2.428841 1.409788 0.000000 4 C 2.797563 2.432410 1.411133 0.000000 5 C 2.422597 2.805884 2.442691 1.406091 0.000000 6 C 1.404667 2.427753 2.813505 2.424580 1.393680 7 H 4.078504 2.701671 2.176323 3.426107 4.603751 8 H 1.089635 2.154188 3.416443 3.887011 3.406441 9 H 2.154935 1.088232 2.165419 3.418965 3.894107 10 C 3.778863 2.522705 1.473065 2.467636 3.758882 11 C 4.264763 3.750322 2.455377 1.496083 2.549070 12 H 3.411334 3.894944 3.428039 2.165287 1.089120 13 H 2.162288 3.409669 3.901465 3.413383 2.157849 14 H 4.911799 4.199203 2.814842 2.198431 3.383147 15 S 4.730901 3.764786 2.771619 3.125017 4.270158 16 O 4.689512 4.047280 2.844578 2.385384 3.396404 17 O 6.011995 4.895453 3.917918 4.405234 5.648156 18 H 4.566420 3.360490 2.175953 2.814926 4.194390 19 H 4.856088 4.596300 3.420783 2.198296 2.726852 6 7 8 9 10 6 C 0.000000 7 H 4.860617 0.000000 8 H 2.161243 4.775515 0.000000 9 H 3.414219 2.481775 2.482817 0.000000 10 C 4.266449 1.093838 4.660804 2.757230 0.000000 11 C 3.799437 3.825211 5.349709 4.609696 2.732642 12 H 2.156653 5.551416 4.306878 4.983150 4.623234 13 H 1.088193 5.927909 2.482794 4.307358 5.351023 14 H 4.590055 3.748889 5.991495 4.928850 2.703194 15 S 4.945601 2.561199 5.609040 4.103180 1.994099 16 O 4.428145 3.636748 5.701356 4.743348 2.677144 17 O 6.338172 2.924892 6.843575 5.013005 2.715825 18 H 4.903690 1.758022 5.493054 3.620804 1.097937 19 H 4.094363 4.918697 5.923069 5.539265 3.828702 11 12 13 14 15 11 C 0.000000 12 H 2.791186 0.000000 13 H 4.686501 2.488781 0.000000 14 H 1.101661 3.645746 5.519585 0.000000 15 S 2.765302 4.898249 5.925033 3.061531 0.000000 16 O 1.486423 3.721352 5.316676 2.106882 1.643835 17 O 3.840282 6.257547 7.342964 3.791954 1.450062 18 H 2.697470 4.928144 5.982539 2.225794 2.527194 19 H 1.103239 2.519539 4.796760 1.807160 3.591637 16 17 18 19 16 O 0.000000 17 O 2.754353 0.000000 18 H 2.911036 2.898734 0.000000 19 H 2.026053 4.644155 3.767582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1635051 0.7207840 0.6047868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1520333864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611421490829E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 6 -0.001192050 0.000962554 0.002192367 2 6 0.001172745 -0.000210796 0.001794542 3 6 0.003441445 -0.001474664 -0.008771808 4 6 0.003788167 -0.001326747 -0.008014091 5 6 0.002426106 0.000126895 0.002467896 6 6 0.000050610 -0.000719577 0.002874633 7 1 0.000840205 0.000168042 -0.001458991 8 1 -0.000023128 -0.000005249 0.000227766 9 1 -0.000125610 -0.000048576 0.000211294 10 6 0.012003770 0.004439660 -0.017002895 11 6 0.011044920 -0.002632632 -0.011148232 12 1 0.000122631 -0.000001775 0.000304928 13 1 0.000061860 0.000156893 0.000267491 14 1 -0.000616511 0.000386135 -0.000092332 15 16 -0.023762642 -0.018827981 0.021762867 16 8 -0.006912364 0.012654585 0.011367795 17 8 -0.002317476 0.007085451 0.003858859 18 1 -0.000285402 -0.000701137 -0.000298306 19 1 0.000282723 -0.000031082 -0.000543784 ------------------------------------------------------------------- Cartesian Forces: Max 0.023762642 RMS 0.006901722 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 = 0.000004951 at pt 33 Maximum DWI gradient std dev = 0.004419932 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26840 NET REACTION COORDINATE UP TO THIS POINT = 3.76690 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782124 -1.117111 -0.424298 2 6 0 -1.594616 -1.542975 0.168830 3 6 0 -0.641011 -0.600241 0.596611 4 6 0 -0.926107 0.775518 0.465180 5 6 0 -2.141847 1.196404 -0.096436 6 6 0 -3.059558 0.251742 -0.557297 7 1 0 0.930337 -2.055405 0.987303 8 1 0 -3.496506 -1.850825 -0.796444 9 1 0 -1.385468 -2.606236 0.268165 10 6 0 0.747592 -0.976456 0.931138 11 6 0 0.248692 1.689735 0.646094 12 1 0 -2.349572 2.259475 -0.209644 13 1 0 -3.984920 0.573577 -1.031056 14 1 0 0.716087 1.636407 1.643527 15 16 0 1.853891 -0.227250 -0.502749 16 8 0 1.237052 1.303653 -0.363324 17 8 0 3.201088 -0.616083 -0.126423 18 1 0 1.114608 -0.554184 1.878110 19 1 0 0.048578 2.744685 0.385142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394036 0.000000 3 C 2.427710 1.407518 0.000000 4 C 2.796071 2.431077 1.411122 0.000000 5 C 2.422767 2.806069 2.441466 1.403774 0.000000 6 C 1.403003 2.427823 2.811894 2.423100 1.395339 7 H 4.081100 2.703307 2.176988 3.425364 4.602941 8 H 1.089574 2.154927 3.414442 3.885399 3.407450 9 H 2.155840 1.088180 2.164742 3.418492 3.894241 10 C 3.783634 2.527448 1.477045 2.467345 3.758468 11 C 4.267313 3.751796 2.457236 1.499558 2.551353 12 H 3.410940 3.895103 3.427420 2.164202 1.089076 13 H 2.161781 3.410728 3.899856 3.411135 2.158320 14 H 4.908691 4.197922 2.817862 2.196915 3.374739 15 S 4.721296 3.751579 2.751772 3.109794 4.261197 16 O 4.692290 4.050286 2.841374 2.375837 3.391119 17 O 6.011537 4.893371 3.909572 4.395484 5.642071 18 H 4.560975 3.352498 2.174065 2.815847 4.191406 19 H 4.856082 4.596836 3.421810 2.198644 2.725262 6 7 8 9 10 6 C 0.000000 7 H 4.860862 0.000000 8 H 2.160764 4.777086 0.000000 9 H 3.413504 2.486670 2.482040 0.000000 10 C 4.268290 1.095756 4.664914 2.765079 0.000000 11 C 3.802695 3.821928 5.351914 4.611797 2.727402 12 H 2.157761 5.550557 4.307477 4.983267 4.622235 13 H 1.088264 5.928328 2.484213 4.307706 5.352520 14 H 4.584367 3.755797 5.988338 4.930332 2.708421 15 S 4.937043 2.532856 5.599017 4.092350 1.959908 16 O 4.427753 3.633392 5.704813 4.750118 2.667227 17 O 6.335177 2.910041 6.843338 5.015267 2.695913 18 H 4.899427 1.755323 5.486063 3.612924 1.099896 19 H 4.094321 4.917414 5.923046 5.540986 3.825391 11 12 13 14 15 11 C 0.000000 12 H 2.794256 0.000000 13 H 4.688507 2.488239 0.000000 14 H 1.102804 3.636031 5.512029 0.000000 15 S 2.751606 4.892731 5.917106 3.061751 0.000000 16 O 1.464527 3.714981 5.314872 2.099901 1.656380 17 O 3.824947 6.251847 7.339779 3.792317 1.451810 18 H 2.702377 4.927062 5.978317 2.238869 2.514342 19 H 1.105017 2.517999 4.794625 1.804822 3.588858 16 17 18 19 16 O 0.000000 17 O 2.756619 0.000000 18 H 2.913859 2.894025 0.000000 19 H 2.012273 4.636247 3.774640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1731047 0.7235363 0.6056413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270305591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640350957797E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847617 0.000581809 0.002525007 2 6 0.001030773 -0.000458713 0.001079737 3 6 0.003735520 -0.001230651 -0.008414223 4 6 0.003734188 -0.001061582 -0.007139917 5 6 0.001886305 0.000065782 0.001763443 6 6 0.000069929 -0.000296832 0.002926070 7 1 0.000625941 0.000021610 -0.001198449 8 1 -0.000084575 0.000012146 0.000320381 9 1 -0.000114672 -0.000057327 0.000230242 10 6 0.008672662 0.002327918 -0.013349909 11 6 0.005257743 -0.000015363 -0.006036647 12 1 0.000075349 0.000004169 0.000327581 13 1 0.000006402 0.000113479 0.000332438 14 1 -0.000444126 0.000304719 -0.000064356 15 16 -0.020518124 -0.016381301 0.017177990 16 8 -0.000363069 0.009192972 0.006219215 17 8 -0.002608597 0.007444044 0.003954050 18 1 -0.000157893 -0.000643261 -0.000345176 19 1 0.000043862 0.000076380 -0.000307476 ------------------------------------------------------------------- Cartesian Forces: Max 0.020518124 RMS 0.005443896 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 = 0.000003018 at pt 33 Maximum DWI gradient std dev = 0.004172705 at pt 35 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26799 NET REACTION COORDINATE UP TO THIS POINT = 4.03488 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783196 -1.116478 -0.420530 2 6 0 -1.593206 -1.543742 0.169841 3 6 0 -0.635844 -0.601784 0.585069 4 6 0 -0.920977 0.774172 0.455680 5 6 0 -2.139484 1.196469 -0.094402 6 6 0 -3.059514 0.251469 -0.553127 7 1 0 0.938673 -2.056036 0.969512 8 1 0 -3.498483 -1.850526 -0.790192 9 1 0 -1.387202 -2.607300 0.271991 10 6 0 0.757638 -0.974736 0.914825 11 6 0 0.253703 1.690839 0.639670 12 1 0 -2.348687 2.259601 -0.204130 13 1 0 -3.985360 0.575117 -1.024863 14 1 0 0.709844 1.641137 1.643198 15 16 0 1.843902 -0.235258 -0.494962 16 8 0 1.238958 1.312095 -0.358293 17 8 0 3.198278 -0.607996 -0.122108 18 1 0 1.112742 -0.564328 1.873604 19 1 0 0.048253 2.746420 0.381084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395410 0.000000 3 C 2.426368 1.405789 0.000000 4 C 2.794667 2.430293 1.411133 0.000000 5 C 2.422901 2.806599 2.440559 1.402028 0.000000 6 C 1.401860 2.428070 2.810286 2.421621 1.396392 7 H 4.082560 2.704132 2.177555 3.425259 4.602798 8 H 1.089546 2.155425 3.412536 3.883912 3.408105 9 H 2.156602 1.088130 2.164406 3.418400 3.894718 10 C 3.786921 2.530857 1.479737 2.467233 3.758455 11 C 4.269404 3.754241 2.459755 1.501334 2.551589 12 H 3.410797 3.895642 3.426980 2.163378 1.089063 13 H 2.161460 3.411639 3.898235 3.409116 2.158494 14 H 4.905583 4.197413 2.821561 2.195770 3.366846 15 S 4.710852 3.737353 2.729460 3.093094 4.251783 16 O 4.698889 4.056585 2.840377 2.370070 3.390704 17 O 6.010462 4.890724 3.898799 4.383206 5.634587 18 H 4.554806 3.344281 2.172390 2.817464 4.189323 19 H 4.856097 4.598315 3.423459 2.198803 2.722981 6 7 8 9 10 6 C 0.000000 7 H 4.860916 0.000000 8 H 2.160388 4.777776 0.000000 9 H 3.413210 2.490005 2.481621 0.000000 10 C 4.269556 1.097713 4.667832 2.771072 0.000000 11 C 3.804203 3.823225 5.353939 4.615382 2.726710 12 H 2.158627 5.550576 4.307974 4.983761 4.621932 13 H 1.088335 5.928457 2.485129 4.308135 5.353547 14 H 4.578546 3.765010 5.985241 4.932244 2.715806 15 S 4.927857 2.505864 5.589036 4.081033 1.927251 16 O 4.431675 3.632842 5.712447 4.759793 2.661220 17 O 6.331226 2.897287 6.843744 5.017884 2.677024 18 H 4.895127 1.752961 5.478459 3.603973 1.101722 19 H 4.093379 4.919622 5.923102 5.543893 3.825586 11 12 13 14 15 11 C 0.000000 12 H 2.794267 0.000000 13 H 4.688833 2.487928 0.000000 14 H 1.103451 3.626256 5.504533 0.000000 15 S 2.743351 4.887404 5.909129 3.062462 0.000000 16 O 1.452619 3.713857 5.317983 2.096233 1.667015 17 O 3.812542 6.244892 7.336170 3.790411 1.453371 18 H 2.710410 4.926769 5.974118 2.253773 2.500597 19 H 1.106042 2.514914 4.791793 1.803409 3.589181 16 17 18 19 16 O 0.000000 17 O 2.753447 0.000000 18 H 2.918605 2.886908 0.000000 19 H 2.005429 4.629036 3.784416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811862 0.7263278 0.6064277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6573197796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662628044645E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669540 0.000303463 0.002707076 2 6 0.000939700 -0.000580154 0.000372828 3 6 0.003414182 -0.000968945 -0.007652748 4 6 0.003409957 -0.000788209 -0.006163469 5 6 0.001455800 0.000016070 0.001124949 6 6 -0.000016093 -0.000093297 0.002885545 7 1 0.000370034 -0.000121144 -0.000888256 8 1 -0.000140288 0.000021194 0.000404677 9 1 -0.000086870 -0.000055579 0.000211185 10 6 0.005379839 0.000189765 -0.009307258 11 6 0.002222066 0.001297703 -0.003306106 12 1 0.000037221 0.000003163 0.000314700 13 1 -0.000051427 0.000069448 0.000389197 14 1 -0.000328915 0.000251440 -0.000040023 15 16 -0.016488945 -0.013369325 0.011812900 16 8 0.003366847 0.006732521 0.003588227 17 8 -0.002641924 0.007572524 0.004025271 18 1 -0.000112746 -0.000598027 -0.000285707 19 1 -0.000058899 0.000117388 -0.000192989 ------------------------------------------------------------------- Cartesian Forces: Max 0.016488945 RMS 0.004225760 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 = 0.000001744 at pt 33 Maximum DWI gradient std dev = 0.003468700 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.30298 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784459 -1.116091 -0.415527 2 6 0 -1.591606 -1.544865 0.169918 3 6 0 -0.630220 -0.603336 0.572046 4 6 0 -0.915099 0.772935 0.445208 5 6 0 -2.137101 1.196482 -0.092849 6 6 0 -3.059708 0.251328 -0.547882 7 1 0 0.943928 -2.059600 0.953349 8 1 0 -3.502140 -1.850069 -0.780670 9 1 0 -1.388737 -2.608595 0.275989 10 6 0 0.764940 -0.976087 0.901028 11 6 0 0.256626 1.693553 0.634679 12 1 0 -2.348191 2.259727 -0.197807 13 1 0 -3.987114 0.576254 -1.015829 14 1 0 0.703675 1.646275 1.642814 15 16 0 1.833906 -0.243395 -0.488589 16 8 0 1.244902 1.320130 -0.354070 17 8 0 3.194815 -0.597574 -0.116526 18 1 0 1.110497 -0.576528 1.869511 19 1 0 0.046853 2.749051 0.377100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396241 0.000000 3 C 2.424658 1.404438 0.000000 4 C 2.793527 2.430152 1.411157 0.000000 5 C 2.423054 2.807418 2.439697 1.400781 0.000000 6 C 1.401112 2.428347 2.808399 2.420258 1.396988 7 H 4.082266 2.703266 2.178081 3.425995 4.603189 8 H 1.089550 2.155669 3.410588 3.882745 3.408505 9 H 2.157267 1.088086 2.164270 3.418730 3.895473 10 C 3.788292 2.532062 1.481096 2.467668 3.758949 11 C 4.271444 3.757568 2.462949 1.502124 2.550746 12 H 3.410847 3.896480 3.426547 2.162815 1.089065 13 H 2.161197 3.412271 3.896347 3.407431 2.158500 14 H 4.902501 4.197751 2.826052 2.194861 3.359293 15 S 4.700663 3.723115 2.706736 3.076025 4.242494 16 O 4.709003 4.065530 2.841390 2.367250 3.394330 17 O 6.009158 4.887661 3.886522 4.368665 5.625702 18 H 4.547880 3.335814 2.171228 2.820059 4.188236 19 H 4.856327 4.600563 3.425628 2.198869 2.720474 6 7 8 9 10 6 C 0.000000 7 H 4.860369 0.000000 8 H 2.160047 4.776844 0.000000 9 H 3.413220 2.490288 2.481605 0.000000 10 C 4.270108 1.099443 4.669039 2.773821 0.000000 11 C 3.804805 3.828851 5.356192 4.619996 2.730624 12 H 2.159277 5.551557 4.308335 4.984535 4.622717 13 H 1.088408 5.927947 2.485466 4.308552 5.354075 14 H 4.572536 3.777115 5.982189 4.934604 2.725946 15 S 4.918915 2.483918 5.580331 4.069911 1.900147 16 O 4.439547 3.636277 5.724209 4.771574 2.660498 17 O 6.326592 2.889403 6.845366 5.020679 2.661387 18 H 4.890782 1.751172 5.470081 3.593714 1.103185 19 H 4.092058 4.925437 5.923486 5.547568 3.829727 11 12 13 14 15 11 C 0.000000 12 H 2.792607 0.000000 13 H 4.688482 2.487833 0.000000 14 H 1.103823 3.616365 5.496984 0.000000 15 S 2.738852 4.882633 5.902040 3.064498 0.000000 16 O 1.446983 3.717200 5.325906 2.094479 1.676196 17 O 3.800858 6.236640 7.332579 3.786279 1.454629 18 H 2.721613 4.927542 5.969902 2.271068 2.488963 19 H 1.106538 2.511213 4.788965 1.802654 3.591338 16 17 18 19 16 O 0.000000 17 O 2.745210 0.000000 18 H 2.925695 2.879092 0.000000 19 H 2.002934 4.620955 3.797118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1873907 0.7289983 0.6070806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347244626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679933436103E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704275 0.000109286 0.002695448 2 6 0.000788466 -0.000600595 -0.000234451 3 6 0.002644743 -0.000764822 -0.006464588 4 6 0.002955145 -0.000538745 -0.005242464 5 6 0.001163922 -0.000017035 0.000603445 6 6 -0.000190471 -0.000044437 0.002799638 7 1 0.000139737 -0.000218243 -0.000599945 8 1 -0.000181424 0.000023376 0.000454078 9 1 -0.000052820 -0.000048200 0.000148573 10 6 0.002663309 -0.001478199 -0.005711936 11 6 0.001189515 0.001511797 -0.002299297 12 1 0.000018861 -0.000002574 0.000259693 13 1 -0.000098620 0.000037272 0.000429171 14 1 -0.000258593 0.000214485 -0.000038403 15 16 -0.012360697 -0.010207107 0.006852827 16 8 0.004895705 0.004997272 0.002731819 17 8 -0.002430359 0.007466925 0.003975785 18 1 -0.000123773 -0.000549260 -0.000181408 19 1 -0.000058371 0.000108806 -0.000177986 ------------------------------------------------------------------- Cartesian Forces: Max 0.012360697 RMS 0.003229383 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003490504 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.57112 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786356 -1.115964 -0.409429 2 6 0 -1.590075 -1.546267 0.168812 3 6 0 -0.625074 -0.604938 0.558647 4 6 0 -0.908762 0.771846 0.433973 5 6 0 -2.134639 1.196431 -0.091969 6 6 0 -3.060432 0.251192 -0.541457 7 1 0 0.945264 -2.066112 0.939882 8 1 0 -3.507774 -1.849547 -0.767997 9 1 0 -1.389833 -2.610052 0.278887 10 6 0 0.768876 -0.980729 0.890737 11 6 0 0.259069 1.696742 0.629738 12 1 0 -2.347770 2.259766 -0.191813 13 1 0 -3.990494 0.577073 -1.003612 14 1 0 0.697390 1.651782 1.642119 15 16 0 1.824656 -0.251057 -0.484293 16 8 0 1.253981 1.327619 -0.349536 17 8 0 3.190999 -0.584760 -0.109690 18 1 0 1.107060 -0.590546 1.866721 19 1 0 0.045799 2.751752 0.371776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396643 0.000000 3 C 2.422696 1.403317 0.000000 4 C 2.792939 2.430667 1.411226 0.000000 5 C 2.423362 2.808371 2.438651 1.399879 0.000000 6 C 1.400595 2.428434 2.806093 2.419137 1.397358 7 H 4.080245 2.700505 2.178607 3.427442 4.603771 8 H 1.089569 2.155727 3.408665 3.882176 3.408885 9 H 2.157859 1.088050 2.164164 3.419461 3.896356 10 C 3.787927 2.530940 1.481417 2.468729 3.759805 11 C 4.273849 3.761501 2.466676 1.502526 2.549707 12 H 3.411050 3.897440 3.425990 2.162466 1.089071 13 H 2.160874 3.412501 3.894080 3.406120 2.158447 14 H 4.899566 4.198887 2.831185 2.193999 3.351834 15 S 4.692025 3.710054 2.685914 3.059594 4.233811 16 O 4.722183 4.076342 2.844367 2.366481 3.400926 17 O 6.008393 4.884744 3.874209 4.352470 5.615637 18 H 4.540441 3.327286 2.170611 2.823547 4.187883 19 H 4.857017 4.603287 3.428172 2.198883 2.718160 6 7 8 9 10 6 C 0.000000 7 H 4.858998 0.000000 8 H 2.159755 4.774232 0.000000 9 H 3.413295 2.487059 2.481936 0.000000 10 C 4.269942 1.100720 4.668616 2.772919 0.000000 11 C 3.805311 3.837463 5.359004 4.624981 2.738042 12 H 2.159747 5.553200 4.308602 4.985412 4.624522 13 H 1.088486 5.926660 2.485361 4.308829 5.354148 14 H 4.566277 3.791744 5.979245 4.937422 2.738577 15 S 4.911172 2.469014 5.574089 4.059587 1.880904 16 O 4.450808 3.643531 5.739670 4.784342 2.664972 17 O 6.321838 2.887790 6.848841 5.023627 2.650345 18 H 4.886290 1.750001 5.461091 3.582471 1.104154 19 H 4.090901 4.933923 5.924434 5.551452 3.837131 11 12 13 14 15 11 C 0.000000 12 H 2.790618 0.000000 13 H 4.688312 2.487773 0.000000 14 H 1.104112 3.606376 5.489185 0.000000 15 S 2.736064 4.878413 5.896733 3.068086 0.000000 16 O 1.443981 3.723760 5.338132 2.093219 1.684056 17 O 3.787905 6.227041 7.329584 3.780086 1.455534 18 H 2.735124 4.929269 5.965501 2.290483 2.481424 19 H 1.106831 2.507760 4.786709 1.802297 3.593612 16 17 18 19 16 O 0.000000 17 O 2.732537 0.000000 18 H 2.934747 2.872114 0.000000 19 H 2.002037 4.610468 3.812098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1920390 0.7313468 0.6075289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9602817451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693597630728E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898026 -0.000013158 0.002520500 2 6 0.000511796 -0.000564156 -0.000659302 3 6 0.001757465 -0.000652776 -0.005063569 4 6 0.002459285 -0.000385936 -0.004419601 5 6 0.000968308 -0.000050675 0.000186570 6 6 -0.000414894 -0.000038613 0.002698793 7 1 -0.000012592 -0.000250279 -0.000390531 8 1 -0.000204267 0.000025231 0.000454967 9 1 -0.000027684 -0.000042359 0.000061363 10 6 0.000879914 -0.002326353 -0.003252744 11 6 0.000968527 0.001192875 -0.001983347 12 1 0.000022069 -0.000007976 0.000174725 13 1 -0.000128542 0.000023140 0.000448825 14 1 -0.000212399 0.000177736 -0.000048130 15 16 -0.008769638 -0.007421360 0.003314435 16 8 0.005301889 0.003602991 0.002500180 17 8 -0.002042464 0.007138624 0.003754602 18 1 -0.000140482 -0.000482080 -0.000098616 19 1 -0.000018266 0.000075122 -0.000199119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769638 RMS 0.002496309 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003271410 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.83930 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789330 -1.116041 -0.402578 2 6 0 -1.589094 -1.547846 0.166577 3 6 0 -0.621119 -0.606710 0.546086 4 6 0 -0.902388 0.770778 0.422406 5 6 0 -2.132100 1.196271 -0.091935 6 6 0 -3.061982 0.251073 -0.533888 7 1 0 0.943325 -2.074510 0.928903 8 1 0 -3.515354 -1.848933 -0.753219 9 1 0 -1.390625 -2.611642 0.279528 10 6 0 0.769902 -0.987686 0.883414 11 6 0 0.261738 1.699491 0.624294 12 1 0 -2.346880 2.259672 -0.187514 13 1 0 -3.995559 0.577907 -0.988411 14 1 0 0.691023 1.657223 1.640968 15 16 0 1.816736 -0.257823 -0.481936 16 8 0 1.265339 1.334095 -0.344371 17 8 0 3.187301 -0.569967 -0.101927 18 1 0 1.102515 -0.605339 1.865006 19 1 0 0.045862 2.753805 0.364568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.420851 1.402405 0.000000 4 C 2.793069 2.431673 1.411341 0.000000 5 C 2.423888 2.809246 2.437391 1.399208 0.000000 6 C 1.400207 2.428201 2.803560 2.418355 1.397641 7 H 4.077281 2.696602 2.179099 3.429120 4.604168 8 H 1.089583 2.155726 3.407038 3.882341 3.409392 9 H 2.158348 1.088030 2.164011 3.420461 3.897174 10 C 3.786605 2.528338 1.481172 2.470077 3.760664 11 C 4.276763 3.765671 2.470651 1.502816 2.548858 12 H 3.411370 3.898309 3.425284 2.162259 1.089076 13 H 2.160474 3.412316 3.891638 3.405189 2.158361 14 H 4.896930 4.200622 2.836525 2.193088 3.344466 15 S 4.686008 3.699244 2.668649 3.044583 4.226085 16 O 4.737815 4.088330 2.849274 2.367343 3.409591 17 O 6.009052 4.882857 3.863332 4.335675 5.604974 18 H 4.533124 3.319298 2.170361 2.827443 4.187858 19 H 4.858244 4.606135 3.430871 2.198844 2.716216 6 7 8 9 10 6 C 0.000000 7 H 4.857013 0.000000 8 H 2.159555 4.770769 0.000000 9 H 3.413241 2.481436 2.482491 0.000000 10 C 4.269262 1.101513 4.667304 2.769437 0.000000 11 C 3.806103 3.847133 5.362395 4.629798 2.747052 12 H 2.160050 5.554905 4.308827 4.986206 4.626721 13 H 1.088567 5.924862 2.485049 4.308895 5.353917 14 H 4.559857 3.807430 5.976526 4.940646 2.752391 15 S 4.905462 2.460420 5.571032 4.050611 1.868888 16 O 4.464813 3.652877 5.757938 4.797107 2.672749 17 O 6.317771 2.891658 6.854598 5.027062 2.643711 18 H 4.881718 1.749312 5.452187 3.571378 1.104692 19 H 4.090182 4.943333 5.925952 5.555065 3.846062 11 12 13 14 15 11 C 0.000000 12 H 2.788858 0.000000 13 H 4.688640 2.487551 0.000000 14 H 1.104399 3.596546 5.481113 0.000000 15 S 2.733649 4.874440 5.893872 3.072678 0.000000 16 O 1.441888 3.732214 5.353845 2.091846 1.690316 17 O 3.773162 6.216216 7.327821 3.772196 1.456122 18 H 2.749275 4.931476 5.960908 2.310564 2.477704 19 H 1.107085 2.504831 4.785203 1.802199 3.594783 16 17 18 19 16 O 0.000000 17 O 2.716279 0.000000 18 H 2.944362 2.866428 0.000000 19 H 2.001323 4.597142 3.827751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1960601 0.7331722 0.6077069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0416104893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704722185950E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134372 -0.000058397 0.002269902 2 6 0.000160246 -0.000503495 -0.000866406 3 6 0.001019227 -0.000615520 -0.003793469 4 6 0.001973769 -0.000344891 -0.003688481 5 6 0.000814007 -0.000092120 -0.000133042 6 6 -0.000643897 -0.000007907 0.002574837 7 1 -0.000081016 -0.000233548 -0.000269515 8 1 -0.000211361 0.000029495 0.000418934 9 1 -0.000020789 -0.000040188 -0.000017556 10 6 -0.000021601 -0.002434509 -0.001976738 11 6 0.000908261 0.000750551 -0.001822797 12 1 0.000037659 -0.000009701 0.000084521 13 1 -0.000142258 0.000023475 0.000447948 14 1 -0.000178343 0.000137881 -0.000058956 15 16 -0.005958738 -0.005312859 0.001373281 16 8 0.005159402 0.002461241 0.002323986 17 8 -0.001560022 0.006614313 0.003405250 18 1 -0.000137882 -0.000400783 -0.000059421 19 1 0.000017708 0.000036961 -0.000212277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614313 RMS 0.001989120 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003173710 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 5.10778 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793638 -1.116167 -0.395231 2 6 0 -1.589088 -1.549512 0.163538 3 6 0 -0.618525 -0.608785 0.534817 4 6 0 -0.896340 0.769518 0.410878 5 6 0 -2.129555 1.195961 -0.092802 6 6 0 -3.064569 0.251094 -0.525310 7 1 0 0.939533 -2.083524 0.919307 8 1 0 -3.524669 -1.848093 -0.737391 9 1 0 -1.391623 -2.613369 0.277659 10 6 0 0.769087 -0.995621 0.877621 11 6 0 0.264673 1.701341 0.618309 12 1 0 -2.345094 2.259459 -0.185728 13 1 0 -4.002192 0.579129 -0.970743 14 1 0 0.684616 1.662135 1.639326 15 16 0 1.810416 -0.263639 -0.480839 16 8 0 1.278124 1.339277 -0.338727 17 8 0 3.184182 -0.553794 -0.093589 18 1 0 1.097398 -0.619882 1.863535 19 1 0 0.047018 2.754849 0.355749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.419410 1.401716 0.000000 4 C 2.793807 2.432895 1.411475 0.000000 5 C 2.424543 2.809883 2.436027 1.398702 0.000000 6 C 1.399902 2.427702 2.801141 2.417939 1.397887 7 H 4.074354 2.692634 2.179503 3.430566 4.604204 8 H 1.089585 2.155759 3.405888 3.883107 3.410001 9 H 2.158713 1.088029 2.163832 3.421546 3.897792 10 C 3.785195 2.525411 1.480751 2.471278 3.761234 11 C 4.280057 3.769787 2.474610 1.503088 2.548218 12 H 3.411735 3.898948 3.424478 2.162117 1.089091 13 H 2.160056 3.411858 3.889351 3.404620 2.158247 14 H 4.894552 4.202661 2.841689 2.192094 3.337236 15 S 4.683102 3.691249 2.655266 3.031353 4.219524 16 O 4.755170 4.101009 2.855749 2.369563 3.419546 17 O 6.011787 4.882793 3.854672 4.319294 5.594412 18 H 4.526421 3.312312 2.170255 2.831190 4.187812 19 H 4.859842 4.608830 3.433519 2.198750 2.714553 6 7 8 9 10 6 C 0.000000 7 H 4.854914 0.000000 8 H 2.159457 4.767512 0.000000 9 H 3.413012 2.475224 2.483115 0.000000 10 C 4.268423 1.101964 4.665974 2.765092 0.000000 11 C 3.807221 3.856325 5.366146 4.634230 2.755954 12 H 2.160206 5.556202 4.309027 4.986811 4.628648 13 H 1.088648 5.923061 2.484731 4.308784 5.353633 14 H 4.553359 3.822745 5.973991 4.944173 2.766044 15 S 4.902286 2.455774 5.571305 4.043464 1.861606 16 O 4.480841 3.662357 5.777982 4.809458 2.681486 17 O 6.315150 2.899048 6.862825 5.031666 2.640292 18 H 4.877207 1.748925 5.443971 3.561491 1.104986 19 H 4.089869 4.952175 5.927814 5.558197 3.854836 11 12 13 14 15 11 C 0.000000 12 H 2.787267 0.000000 13 H 4.689412 2.487113 0.000000 14 H 1.104701 3.587027 5.472799 0.000000 15 S 2.731043 4.870460 5.893782 3.077521 0.000000 16 O 1.440171 3.741371 5.372058 2.090259 1.694955 17 O 3.757122 6.204496 7.327815 3.763132 1.456497 18 H 2.762625 4.933644 5.956222 2.329863 2.476165 19 H 1.107335 2.502160 4.784290 1.802256 3.594541 16 17 18 19 16 O 0.000000 17 O 2.697567 0.000000 18 H 2.953121 2.861707 0.000000 19 H 2.000441 4.581575 3.842594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004939 0.7343675 0.6075725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901674431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714003713596E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=6.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322196 -0.000036646 0.002025217 2 6 -0.000174389 -0.000433112 -0.000893786 3 6 0.000509264 -0.000611809 -0.002852805 4 6 0.001530021 -0.000367057 -0.003057990 5 6 0.000664816 -0.000127857 -0.000348856 6 6 -0.000831544 0.000055522 0.002409789 7 1 -0.000095650 -0.000197217 -0.000208448 8 1 -0.000208767 0.000034971 0.000370489 9 1 -0.000029709 -0.000038100 -0.000066999 10 6 -0.000367641 -0.002162842 -0.001444010 11 6 0.000814986 0.000366290 -0.001663916 12 1 0.000052843 -0.000008907 0.000011249 13 1 -0.000143508 0.000030385 0.000429136 14 1 -0.000152297 0.000099952 -0.000066536 15 16 -0.003787466 -0.003819601 0.000517891 16 8 0.004682834 0.001592436 0.002084590 17 8 -0.001054374 0.005940212 0.003012172 18 1 -0.000123212 -0.000322036 -0.000049980 19 1 0.000035989 0.000005419 -0.000207205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940212 RMS 0.001617828 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003638664 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26874 NET REACTION COORDINATE UP TO THIS POINT = 5.37653 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799363 -1.116149 -0.387415 2 6 0 -1.590290 -1.551198 0.160079 3 6 0 -0.617104 -0.611246 0.524555 4 6 0 -0.890847 0.767902 0.399522 5 6 0 -2.127128 1.195514 -0.094482 6 6 0 -3.068282 0.251405 -0.515889 7 1 0 0.935023 -2.092418 0.910001 8 1 0 -3.535582 -1.846868 -0.720901 9 1 0 -1.393429 -2.615218 0.273835 10 6 0 0.767331 -1.003685 0.872133 11 6 0 0.267643 1.702189 0.611899 12 1 0 -2.342348 2.259188 -0.186480 13 1 0 -4.010205 0.580989 -0.951167 14 1 0 0.678100 1.666258 1.637226 15 16 0 1.805862 -0.268609 -0.480366 16 8 0 1.291515 1.343168 -0.332857 17 8 0 3.182009 -0.536811 -0.084861 18 1 0 1.092017 -0.633743 1.861654 19 1 0 0.048843 2.754841 0.345860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.418443 1.401228 0.000000 4 C 2.794879 2.434086 1.411601 0.000000 5 C 2.425179 2.810235 2.434699 1.398314 0.000000 6 C 1.399652 2.427091 2.799100 2.417844 1.398104 7 H 4.072103 2.689332 2.179802 3.431591 4.603938 8 H 1.089579 2.155854 3.405207 3.884197 3.410605 9 H 2.158961 1.088042 2.163665 3.422555 3.898160 10 C 3.784232 2.522928 1.480365 2.472132 3.761477 11 C 4.283478 3.773669 2.478385 1.503362 2.547670 12 H 3.412057 3.899325 3.423657 2.161987 1.089122 13 H 2.159683 3.411316 3.887456 3.404363 2.158130 14 H 4.892209 4.204709 2.846509 2.191016 3.330123 15 S 4.683488 3.686333 2.645380 3.020066 4.214377 16 O 4.773521 4.114017 2.863166 2.372766 3.430123 17 O 6.016975 4.885060 3.848402 4.304075 5.584620 18 H 4.520383 3.306335 2.170124 2.834464 4.187546 19 H 4.861536 4.611209 3.435981 2.198597 2.712979 6 7 8 9 10 6 C 0.000000 7 H 4.853156 0.000000 8 H 2.159432 4.765128 0.000000 9 H 3.412672 2.469760 2.483683 0.000000 10 C 4.267761 1.102222 4.665165 2.761138 0.000000 11 C 3.808553 3.864363 5.369980 4.638260 2.763904 12 H 2.160251 5.556969 4.309189 4.987201 4.630022 13 H 1.088720 5.921683 2.484508 4.308583 5.353547 14 H 4.546767 3.836992 5.971426 4.947838 2.778835 15 S 4.901934 2.453113 5.574925 4.038671 1.856916 16 O 4.498142 3.670836 5.798946 4.821392 2.689701 17 O 6.314524 2.908369 6.873633 5.038162 2.639030 18 H 4.872811 1.748721 5.436537 3.553147 1.105184 19 H 4.089777 4.959788 5.929740 5.560834 3.862604 11 12 13 14 15 11 C 0.000000 12 H 2.785625 0.000000 13 H 4.690442 2.486532 0.000000 14 H 1.105016 3.577789 5.464228 0.000000 15 S 2.728224 4.866597 5.896618 3.082167 0.000000 16 O 1.438671 3.750397 5.391795 2.088515 1.698274 17 O 3.740605 6.192452 7.329932 3.753486 1.456756 18 H 2.774537 4.935460 5.951488 2.347701 2.475471 19 H 1.107577 2.499370 4.783700 1.802388 3.593190 16 17 18 19 16 O 0.000000 17 O 2.677647 0.000000 18 H 2.960381 2.857689 0.000000 19 H 1.999429 4.564781 3.855949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059855 0.7348959 0.6070940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1136283221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721820032981E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001429729 0.000022114 0.001823681 2 6 -0.000438904 -0.000358623 -0.000811491 3 6 0.000195078 -0.000608394 -0.002237308 4 6 0.001144067 -0.000400602 -0.002539597 5 6 0.000507134 -0.000144151 -0.000462533 6 6 -0.000949942 0.000132730 0.002201656 7 1 -0.000087298 -0.000159961 -0.000178620 8 1 -0.000200763 0.000040633 0.000327117 9 1 -0.000046149 -0.000033869 -0.000085790 10 6 -0.000447301 -0.001801048 -0.001251209 11 6 0.000668788 0.000088546 -0.001483955 12 1 0.000059824 -0.000007912 -0.000035091 13 1 -0.000135579 0.000037854 0.000396620 14 1 -0.000132585 0.000067647 -0.000069819 15 16 -0.002062226 -0.002741746 0.000214960 16 8 0.004002237 0.000972091 0.001792364 17 8 -0.000578038 0.005168441 0.002640318 18 1 -0.000107835 -0.000257541 -0.000052495 19 1 0.000039220 -0.000016208 -0.000188811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168441 RMS 0.001325660 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004415081 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.64537 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806483 -1.115826 -0.379012 2 6 0 -1.592774 -1.552841 0.156524 3 6 0 -0.616575 -0.614104 0.514751 4 6 0 -0.886048 0.765866 0.388308 5 6 0 -2.124994 1.194986 -0.096787 6 6 0 -3.073100 0.252119 -0.505815 7 1 0 0.930392 -2.100964 0.900167 8 1 0 -3.548051 -1.845140 -0.703581 9 1 0 -1.396505 -2.617135 0.268916 10 6 0 0.765164 -1.011568 0.866196 11 6 0 0.270358 1.702105 0.605210 12 1 0 -2.338904 2.258929 -0.189235 13 1 0 -4.019369 0.583593 -0.930240 14 1 0 0.671348 1.669469 1.634724 15 16 0 1.803269 -0.272793 -0.480103 16 8 0 1.304740 1.345893 -0.327036 17 8 0 3.181062 -0.519580 -0.075759 18 1 0 1.086397 -0.647011 1.859034 19 1 0 0.050869 2.753900 0.335425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.417899 1.400900 0.000000 4 C 2.796000 2.435075 1.411708 0.000000 5 C 2.425682 2.810335 2.433539 1.398016 0.000000 6 C 1.399442 2.426508 2.797572 2.417972 1.398287 7 H 4.070753 2.686970 2.180001 3.432224 4.603541 8 H 1.089572 2.155998 3.404899 3.885336 3.411108 9 H 2.159114 1.088060 2.163529 3.423377 3.898295 10 C 3.783923 2.521207 1.480099 2.472680 3.761546 11 C 4.286768 3.777202 2.481866 1.503617 2.547092 12 H 3.412275 3.899468 3.422913 2.161848 1.089164 13 H 2.159392 3.410832 3.886063 3.404335 2.158032 14 H 4.889613 4.206496 2.850928 2.189870 3.323069 15 S 4.687296 3.684689 2.638537 3.010876 4.211004 16 O 4.792173 4.126994 2.870827 2.376489 3.440765 17 O 6.024796 4.889897 3.844435 4.290584 5.576236 18 H 4.514771 3.301065 2.169860 2.837216 4.187030 19 H 4.863093 4.613198 3.438182 2.198384 2.711347 6 7 8 9 10 6 C 0.000000 7 H 4.851982 0.000000 8 H 2.159442 4.763812 0.000000 9 H 3.412301 2.465636 2.484125 0.000000 10 C 4.267503 1.102379 4.665069 2.758152 0.000000 11 C 3.809927 3.871173 5.373651 4.641913 2.770734 12 H 2.160220 5.557316 4.309289 4.987386 4.630909 13 H 1.088778 5.920926 2.484404 4.308370 5.353828 14 H 4.540008 3.850045 5.968540 4.951406 2.790590 15 S 4.904607 2.451382 5.582011 4.036772 1.853638 16 O 4.515948 3.677906 5.820143 4.832957 2.696770 17 O 6.316249 2.918685 6.887106 5.047044 2.639298 18 H 4.868507 1.748641 5.429606 3.546078 1.105360 19 H 4.089716 4.966105 5.931521 5.563033 3.869197 11 12 13 14 15 11 C 0.000000 12 H 2.783782 0.000000 13 H 4.691527 2.485921 0.000000 14 H 1.105331 3.568739 5.455363 0.000000 15 S 2.725425 4.863313 5.902469 3.086441 0.000000 16 O 1.437329 3.758825 5.412125 2.086717 1.700619 17 O 3.724487 6.180858 7.334394 3.743842 1.456953 18 H 2.785021 4.936859 5.946704 2.364035 2.474977 19 H 1.107805 2.496253 4.783198 1.802543 3.591220 16 17 18 19 16 O 0.000000 17 O 2.657765 0.000000 18 H 2.966183 2.854345 0.000000 19 H 1.998382 4.547840 3.867803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127678 0.7347485 0.6062433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145781242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728414114155E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460139 0.000087649 0.001666610 2 6 -0.000619718 -0.000283743 -0.000679978 3 6 0.000017534 -0.000588799 -0.001853869 4 6 0.000820042 -0.000417440 -0.002123753 5 6 0.000344759 -0.000140417 -0.000490267 6 6 -0.000997598 0.000202914 0.001965858 7 1 -0.000072972 -0.000128622 -0.000165085 8 1 -0.000188787 0.000045842 0.000294067 9 1 -0.000062471 -0.000028060 -0.000083489 10 6 -0.000420941 -0.001475491 -0.001192002 11 6 0.000495310 -0.000089591 -0.001293674 12 1 0.000057435 -0.000007469 -0.000056035 13 1 -0.000121841 0.000043015 0.000355435 14 1 -0.000117073 0.000041704 -0.000069446 15 16 -0.000681817 -0.001919981 0.000150788 16 8 0.003237246 0.000546506 0.001469036 17 8 -0.000167335 0.004351132 0.002327808 18 1 -0.000095545 -0.000210599 -0.000058089 19 1 0.000033912 -0.000028551 -0.000163913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351132 RMS 0.001091410 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005354458 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.91420 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814897 -1.115108 -0.369886 2 6 0 -1.596502 -1.554381 0.153118 3 6 0 -0.616683 -0.617295 0.504918 4 6 0 -0.882042 0.763439 0.377194 5 6 0 -2.123348 1.194455 -0.099462 6 6 0 -3.078924 0.253288 -0.495288 7 1 0 0.925881 -2.109180 0.889111 8 1 0 -3.562006 -1.842862 -0.685101 9 1 0 -1.401074 -2.619037 0.263688 10 6 0 0.762871 -1.019221 0.859350 11 6 0 0.272563 1.701229 0.598380 12 1 0 -2.335195 2.258744 -0.193220 13 1 0 -4.029420 0.586919 -0.908537 14 1 0 0.664301 1.671703 1.631866 15 16 0 1.802830 -0.276163 -0.479822 16 8 0 1.317106 1.347605 -0.321580 17 8 0 3.181509 -0.502718 -0.066172 18 1 0 1.080491 -0.660056 1.855513 19 1 0 0.052724 2.752213 0.324891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417695 1.400693 0.000000 4 C 2.796962 2.435765 1.411791 0.000000 5 C 2.425995 2.810243 2.432644 1.397790 0.000000 6 C 1.399266 2.426040 2.796598 2.418216 1.398428 7 H 4.070218 2.685499 2.180098 3.432576 4.603159 8 H 1.089568 2.156163 3.404863 3.886320 3.411452 9 H 2.159193 1.088077 2.163431 3.423948 3.898241 10 C 3.784262 2.520278 1.479977 2.473072 3.761641 11 C 4.289720 3.780298 2.484963 1.503823 2.546407 12 H 3.412360 3.899428 3.422321 2.161704 1.089211 13 H 2.159191 3.410479 3.885198 3.404446 2.157965 14 H 4.886527 4.207795 2.854898 2.188680 3.316059 15 S 4.694605 3.686450 2.634412 3.003962 4.209783 16 O 4.810482 4.139562 2.878102 2.380291 3.451017 17 O 6.035242 4.897292 3.842594 4.279272 5.569830 18 H 4.509271 3.296097 2.169408 2.839595 4.186373 19 H 4.864375 4.614781 3.440073 2.198124 2.709608 6 7 8 9 10 6 C 0.000000 7 H 4.851420 0.000000 8 H 2.159454 4.763423 0.000000 9 H 3.411961 2.462890 2.484407 0.000000 10 C 4.267753 1.102483 4.665648 2.756244 0.000000 11 C 3.811182 3.876927 5.376971 4.645189 2.776572 12 H 2.160146 5.557411 4.309314 4.987394 4.631519 13 H 1.088819 5.920768 2.484398 4.308187 5.354545 14 H 4.533036 3.862018 5.965079 4.954608 2.801351 15 S 4.910406 2.450096 5.592687 4.038176 1.851225 16 O 4.533518 3.683503 5.840973 4.844099 2.702524 17 O 6.320499 2.929359 6.903191 5.058426 2.640677 18 H 4.864278 1.748656 5.422779 3.539729 1.105542 19 H 4.089565 4.971307 5.933049 5.564855 3.874748 11 12 13 14 15 11 C 0.000000 12 H 2.781700 0.000000 13 H 4.692498 2.485372 0.000000 14 H 1.105632 3.559850 5.446229 0.000000 15 S 2.722925 4.861188 5.911332 3.090253 0.000000 16 O 1.436123 3.766425 5.432173 2.084981 1.702232 17 O 3.709579 6.170562 7.341279 3.734672 1.457116 18 H 2.794422 4.937976 5.941894 2.379145 2.474457 19 H 1.108014 2.492811 4.782650 1.802695 3.589081 16 17 18 19 16 O 0.000000 17 O 2.639115 0.000000 18 H 2.970930 2.851649 0.000000 19 H 1.997376 4.531755 3.878490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208127 0.7339383 0.6050054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0932092358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733990907652E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427464 0.000139916 0.001538934 2 6 -0.000722670 -0.000212669 -0.000539633 3 6 -0.000076202 -0.000549734 -0.001607542 4 6 0.000556636 -0.000409621 -0.001786435 5 6 0.000190209 -0.000124632 -0.000456330 6 6 -0.000989953 0.000252258 0.001726708 7 1 -0.000059320 -0.000103705 -0.000161312 8 1 -0.000173073 0.000049916 0.000269068 9 1 -0.000074053 -0.000021852 -0.000070925 10 6 -0.000360681 -0.001214808 -0.001184315 11 6 0.000326420 -0.000191607 -0.001110195 12 1 0.000048401 -0.000007234 -0.000058997 13 1 -0.000105945 0.000045104 0.000311013 14 1 -0.000103245 0.000021652 -0.000066476 15 16 0.000386051 -0.001268892 0.000170064 16 8 0.002491025 0.000267135 0.001133414 17 8 0.000154081 0.003541868 0.002095036 18 1 -0.000085658 -0.000179396 -0.000064342 19 1 0.000025443 -0.000033702 -0.000137734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541868 RMS 0.000909730 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006365318 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.18299 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824383 -1.113986 -0.360007 2 6 0 -1.601320 -1.555758 0.150030 3 6 0 -0.617235 -0.620692 0.494787 4 6 0 -0.878899 0.760726 0.366236 5 6 0 -2.122364 1.193982 -0.102218 6 6 0 -3.085591 0.254885 -0.484514 7 1 0 0.921572 -2.117123 0.876237 8 1 0 -3.577192 -1.840079 -0.665333 9 1 0 -1.407075 -2.620841 0.258712 10 6 0 0.760607 -1.026656 0.851309 11 6 0 0.274104 1.699724 0.591539 12 1 0 -2.331681 2.258668 -0.197652 13 1 0 -4.040063 0.590834 -0.886628 14 1 0 0.657068 1.672929 1.628673 15 16 0 1.804634 -0.278645 -0.479424 16 8 0 1.328054 1.348474 -0.316861 17 8 0 3.183356 -0.486892 -0.055900 18 1 0 1.074338 -0.673302 1.850991 19 1 0 0.054174 2.749993 0.314648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396848 0.000000 3 C 2.417750 1.400581 0.000000 4 C 2.797657 2.436131 1.411846 0.000000 5 C 2.426109 2.810016 2.432051 1.397629 0.000000 6 C 1.399120 2.425723 2.796148 2.418500 1.398521 7 H 4.070229 2.684677 2.180078 3.432756 4.602862 8 H 1.089567 2.156322 3.405015 3.887044 3.411620 9 H 2.159210 1.088092 2.163370 3.424255 3.898049 10 C 3.785111 2.520007 1.479987 2.473460 3.761910 11 C 4.292205 3.782896 2.487605 1.503959 2.545610 12 H 3.412317 3.899251 3.421917 2.161569 1.089255 13 H 2.159078 3.410276 3.884823 3.404628 2.157928 14 H 4.882852 4.208458 2.858364 2.187477 3.309172 15 S 4.705301 3.691578 2.632780 2.999463 4.210965 16 O 4.827868 4.151359 2.884534 2.383843 3.460538 17 O 6.048030 4.906934 3.842610 4.270440 5.565802 18 H 4.503637 3.291070 2.168750 2.841842 4.185771 19 H 4.865345 4.615978 3.441622 2.197833 2.707815 6 7 8 9 10 6 C 0.000000 7 H 4.851332 0.000000 8 H 2.159454 4.763620 0.000000 9 H 3.411686 2.461232 2.484524 0.000000 10 C 4.268490 1.102565 4.666729 2.755257 0.000000 11 C 3.812217 3.881828 5.379815 4.648055 2.781602 12 H 2.160050 5.557378 4.309263 4.987261 4.632053 13 H 1.088841 5.921026 2.484464 4.308049 5.355663 14 H 4.525915 3.873063 5.960927 4.957211 2.811187 15 S 4.919246 2.449003 5.606843 4.042994 1.849422 16 O 4.550198 3.687693 5.860865 4.854655 2.707002 17 O 6.327214 2.939762 6.921527 5.071960 2.642743 18 H 4.860157 1.748743 5.415717 3.533507 1.105735 19 H 4.089297 4.975599 5.934302 5.566349 3.879450 11 12 13 14 15 11 C 0.000000 12 H 2.779453 0.000000 13 H 4.693256 2.484940 0.000000 14 H 1.105905 3.551222 5.436976 0.000000 15 S 2.720924 4.860706 5.923030 3.093481 0.000000 16 O 1.435054 3.773106 5.451177 2.083410 1.703254 17 O 3.696513 6.162291 7.350468 3.726223 1.457262 18 H 2.803185 4.939064 5.937145 2.393395 2.473847 19 H 1.108199 2.489208 4.782029 1.802834 3.587104 16 17 18 19 16 O 0.000000 17 O 2.622749 0.000000 18 H 2.975153 2.849375 0.000000 19 H 1.996455 4.517357 3.888449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299135 0.7325171 0.6033956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0500098431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000480 -0.000193 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738749046205E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348037 0.000170445 0.001423847 2 6 -0.000760949 -0.000149985 -0.000414411 3 6 -0.000123042 -0.000495936 -0.001431815 4 6 0.000351643 -0.000380823 -0.001506042 5 6 0.000057029 -0.000105008 -0.000385044 6 6 -0.000946478 0.000275899 0.001507635 7 1 -0.000048203 -0.000083634 -0.000163036 8 1 -0.000154393 0.000052223 0.000247851 9 1 -0.000079268 -0.000016062 -0.000056045 10 6 -0.000296443 -0.001013142 -0.001194189 11 6 0.000186044 -0.000241059 -0.000947551 12 1 0.000036434 -0.000006782 -0.000051882 13 1 -0.000090977 0.000044440 0.000268439 14 1 -0.000089282 0.000006816 -0.000061762 15 16 0.001153884 -0.000754060 0.000197495 16 8 0.001837904 0.000095701 0.000804096 17 8 0.000373781 0.002794780 0.001946954 18 1 -0.000076731 -0.000159875 -0.000070968 19 1 0.000017082 -0.000033939 -0.000113571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794780 RMS 0.000777194 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007317916 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26874 NET REACTION COORDINATE UP TO THIS POINT = 6.45173 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834592 -1.112531 -0.349506 2 6 0 -1.606957 -1.556934 0.147336 3 6 0 -0.618094 -0.624134 0.484327 4 6 0 -0.876622 0.757879 0.355601 5 6 0 -2.122135 1.193601 -0.104763 6 6 0 -3.092869 0.256812 -0.473668 7 1 0 0.917495 -2.124811 0.861177 8 1 0 -3.593130 -1.836923 -0.644517 9 1 0 -1.414184 -2.622474 0.254270 10 6 0 0.758460 -1.033861 0.841958 11 6 0 0.274969 1.697768 0.584791 12 1 0 -2.328737 2.258705 -0.201861 13 1 0 -4.050992 0.595125 -0.864991 14 1 0 0.649940 1.673175 1.625146 15 16 0 1.808556 -0.280191 -0.478916 16 8 0 1.337241 1.348696 -0.313245 17 8 0 3.186397 -0.472677 -0.044713 18 1 0 1.068106 -0.687050 1.845424 19 1 0 0.055132 2.747457 0.305000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417990 1.400546 0.000000 4 C 2.798080 2.436210 1.411867 0.000000 5 C 2.426054 2.809698 2.431733 1.397530 0.000000 6 C 1.399008 2.425542 2.796128 2.418782 1.398567 7 H 4.070457 2.684196 2.179926 3.432836 4.602635 8 H 1.089567 2.156458 3.405288 3.887499 3.411633 9 H 2.159174 1.088104 2.163341 3.424328 3.897759 10 C 3.786265 2.520179 1.480094 2.473938 3.762406 11 C 4.294189 3.784983 2.489756 1.504022 2.544755 12 H 3.412172 3.898975 3.421684 2.161454 1.089293 13 H 2.159037 3.410201 3.884847 3.404843 2.157917 14 H 4.878665 4.208457 2.861295 2.186299 3.302571 15 S 4.718936 3.699729 2.633394 2.997364 4.214545 16 O 4.843877 4.162106 2.889899 2.386967 3.469121 17 O 6.062559 4.918205 3.844083 4.264111 5.564225 18 H 4.497755 3.285751 2.167905 2.844180 4.185416 19 H 4.866045 4.616837 3.442822 2.197533 2.706080 6 7 8 9 10 6 C 0.000000 7 H 4.851490 0.000000 8 H 2.159439 4.764004 0.000000 9 H 3.411475 2.460229 2.484495 0.000000 10 C 4.269596 1.102648 4.668068 2.754895 0.000000 11 C 3.813007 3.886044 5.382140 4.650480 2.785982 12 H 2.159943 5.557273 4.309154 4.987020 4.632639 13 H 1.088847 5.921450 2.484574 4.307951 5.357061 14 H 4.518819 3.883289 5.956157 4.959083 2.820143 15 S 4.930758 2.447951 5.623971 4.050914 1.848088 16 O 4.565504 3.690624 5.879326 4.864422 2.710362 17 O 6.336035 2.949254 6.941392 5.086882 2.644994 18 H 4.856210 1.748880 5.408247 3.526953 1.105939 19 H 4.088955 4.979157 5.935314 5.567551 3.883473 11 12 13 14 15 11 C 0.000000 12 H 2.777186 0.000000 13 H 4.693786 2.484633 0.000000 14 H 1.106140 3.543066 5.427866 0.000000 15 S 2.719501 4.862093 5.937132 3.095983 0.000000 16 O 1.434134 3.778878 5.468578 2.082073 1.703778 17 O 3.685582 6.156448 7.361580 3.718430 1.457405 18 H 2.811693 4.940384 5.932578 2.407083 2.473127 19 H 1.108359 2.485683 4.781388 1.802960 3.585481 16 17 18 19 16 O 0.000000 17 O 2.609385 0.000000 18 H 2.979354 2.847057 0.000000 19 H 1.995636 4.505151 3.898059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397341 0.7305924 0.6014743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9875446909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742876479397E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.86D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238839 0.000180502 0.001310783 2 6 -0.000750416 -0.000099255 -0.000316299 3 6 -0.000144354 -0.000435485 -0.001290259 4 6 0.000201541 -0.000339724 -0.001270363 5 6 -0.000045641 -0.000086115 -0.000295991 6 6 -0.000883420 0.000277050 0.001323456 7 1 -0.000039750 -0.000066842 -0.000166426 8 1 -0.000134579 0.000052368 0.000227304 9 1 -0.000078693 -0.000011181 -0.000043297 10 6 -0.000239438 -0.000858451 -0.001202939 11 6 0.000085350 -0.000256866 -0.000813662 12 1 0.000024553 -0.000005940 -0.000040413 13 1 -0.000078523 0.000041833 0.000231382 14 1 -0.000074697 -0.000003530 -0.000056132 15 16 0.001647635 -0.000363051 0.000203247 16 8 0.001314724 -0.000001482 0.000498937 17 8 0.000492227 0.002155078 0.001871392 18 1 -0.000068027 -0.000147587 -0.000077604 19 1 0.000010349 -0.000031321 -0.000093118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155078 RMS 0.000685299 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008097390 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26876 NET REACTION COORDINATE UP TO THIS POINT = 6.72049 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845109 -1.110855 -0.338647 2 6 0 -1.613077 -1.557900 0.145013 3 6 0 -0.619152 -0.627474 0.473668 4 6 0 -0.875125 0.755050 0.345479 5 6 0 -2.122641 1.193320 -0.106842 6 6 0 -3.100497 0.258942 -0.462858 7 1 0 0.913656 -2.132222 0.843908 8 1 0 -3.609234 -1.833560 -0.623184 9 1 0 -1.421928 -2.623899 0.250377 10 6 0 0.756474 -1.040810 0.831368 11 6 0 0.275280 1.695534 0.578190 12 1 0 -2.326572 2.258841 -0.205349 13 1 0 -4.061933 0.599571 -0.843895 14 1 0 0.643287 1.672552 1.621272 15 16 0 1.814247 -0.280845 -0.478369 16 8 0 1.344597 1.348465 -0.311002 17 8 0 3.190246 -0.460374 -0.032418 18 1 0 1.062020 -0.701402 1.838847 19 1 0 0.055646 2.744795 0.296110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397024 0.000000 3 C 2.418346 1.400569 0.000000 4 C 2.798297 2.436082 1.411851 0.000000 5 C 2.425885 2.809324 2.431617 1.397488 0.000000 6 C 1.398927 2.425456 2.796406 2.419052 1.398575 7 H 4.070619 2.683781 2.179643 3.432856 4.602418 8 H 1.089565 2.156561 3.405630 3.887745 3.411535 9 H 2.159096 1.088115 2.163336 3.424227 3.897405 10 C 3.787511 2.520563 1.480251 2.474533 3.763095 11 C 4.295722 3.786603 2.491444 1.504026 2.543917 12 H 3.411964 3.898633 3.421573 2.161365 1.089324 13 H 2.159049 3.410207 3.885145 3.405075 2.157924 14 H 4.874171 4.207890 2.863715 2.185185 3.296423 15 S 4.734769 3.710260 2.635898 2.997419 4.220223 16 O 4.858256 4.171659 2.894192 2.389618 3.476707 17 O 6.078026 4.930310 3.846499 4.259964 5.564801 18 H 4.491635 3.280062 2.166914 2.846740 4.185421 19 H 4.866552 4.617429 3.443701 2.197239 2.704511 6 7 8 9 10 6 C 0.000000 7 H 4.851672 0.000000 8 H 2.159417 4.764251 0.000000 9 H 3.411315 2.459467 2.484361 0.000000 10 C 4.270901 1.102743 4.669430 2.754842 0.000000 11 C 3.813587 3.889709 5.383981 4.652470 2.789843 12 H 2.159830 5.557108 4.309009 4.986704 4.633320 13 H 1.088842 5.921812 2.484709 4.307878 5.358582 14 H 4.511963 3.892775 5.950995 4.960238 2.828267 15 S 4.944322 2.446850 5.643230 4.061257 1.847117 16 O 4.579190 3.692520 5.896031 4.873242 2.712846 17 O 6.346348 2.957344 6.961865 5.102250 2.646937 18 H 4.852489 1.749045 5.400369 3.519834 1.106151 19 H 4.088610 4.982124 5.936142 5.568500 3.886961 11 12 13 14 15 11 C 0.000000 12 H 2.775046 0.000000 13 H 4.694132 2.484431 0.000000 14 H 1.106336 3.535582 5.419173 0.000000 15 S 2.718604 4.865277 5.953002 3.097644 0.000000 16 O 1.433373 3.783838 5.484103 2.080998 1.703887 17 O 3.676657 6.152992 7.374013 3.710938 1.457558 18 H 2.820198 4.942098 5.928282 2.420399 2.472287 19 H 1.108494 2.482453 4.780801 1.803076 3.584270 16 17 18 19 16 O 0.000000 17 O 2.599216 0.000000 18 H 2.983899 2.844129 0.000000 19 H 1.994923 4.495192 3.907570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498974 0.7283170 0.5993395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9107832907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000524 -0.000204 -0.000036 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746531438352E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=5.89D-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 6 -0.001115710 0.000176774 0.001196806 2 6 -0.000707571 -0.000061557 -0.000248356 3 6 -0.000150705 -0.000376001 -0.001167483 4 6 0.000099175 -0.000295039 -0.001073195 5 6 -0.000115816 -0.000069278 -0.000202663 6 6 -0.000811893 0.000263814 0.001177720 7 1 -0.000033540 -0.000052489 -0.000168577 8 1 -0.000115686 0.000050419 0.000206314 9 1 -0.000074079 -0.000007431 -0.000034374 10 6 -0.000192650 -0.000739878 -0.001199658 11 6 0.000023419 -0.000252957 -0.000709876 12 1 0.000014498 -0.000004757 -0.000027834 13 1 -0.000068587 0.000038220 0.000201420 14 1 -0.000060040 -0.000010196 -0.000050564 15 16 0.001917370 -0.000085663 0.000186688 16 8 0.000921868 -0.000054088 0.000230834 17 8 0.000523892 0.001646613 0.001843060 18 1 -0.000059577 -0.000138987 -0.000083420 19 1 0.000005631 -0.000027518 -0.000076841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917370 RMS 0.000621441 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008689511 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.98933 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855564 -1.109063 -0.327716 2 6 0 -1.619361 -1.558675 0.142950 3 6 0 -0.620323 -0.630617 0.462975 4 6 0 -0.874248 0.752346 0.336005 5 6 0 -2.123772 1.193138 -0.108276 6 6 0 -3.108232 0.261167 -0.452112 7 1 0 0.910044 -2.139335 0.824706 8 1 0 -3.624991 -1.830127 -0.601919 9 1 0 -1.429847 -2.625119 0.246851 10 6 0 0.754657 -1.047493 0.819741 11 6 0 0.275226 1.693162 0.571731 12 1 0 -2.325225 2.259060 -0.207793 13 1 0 -4.072684 0.604010 -0.823386 14 1 0 0.637435 1.671231 1.617031 15 16 0 1.821242 -0.280746 -0.477855 16 8 0 1.350267 1.347923 -0.310263 17 8 0 3.194458 -0.449939 -0.018919 18 1 0 1.056267 -0.716309 1.831373 19 1 0 0.055836 2.742141 0.287980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397095 0.000000 3 C 2.418761 1.400637 0.000000 4 C 2.798389 2.435833 1.411803 0.000000 5 C 2.425655 2.808918 2.431619 1.397495 0.000000 6 C 1.398873 2.425420 2.796848 2.419312 1.398555 7 H 4.070545 2.683253 2.179243 3.432834 4.602159 8 H 1.089559 2.156634 3.406003 3.887861 3.411375 9 H 2.158986 1.088124 2.163348 3.424020 3.897016 10 C 3.788687 2.520975 1.480418 2.475228 3.763907 11 C 4.296896 3.787843 2.492747 1.503992 2.543152 12 H 3.411729 3.898251 3.421528 2.161304 1.089347 13 H 2.159095 3.410250 3.885592 3.405317 2.157942 14 H 4.869612 4.206939 2.865712 2.184162 3.290823 15 S 4.751964 3.722397 2.639850 2.999218 4.227535 16 O 4.870945 4.180001 2.897542 2.391828 3.483347 17 O 6.093649 4.942504 3.849340 4.257444 5.566979 18 H 4.485348 3.274040 2.165828 2.849555 4.185795 19 H 4.866940 4.617828 3.444316 2.196963 2.703168 6 7 8 9 10 6 C 0.000000 7 H 4.851723 0.000000 8 H 2.159396 4.764180 0.000000 9 H 3.411184 2.458656 2.484166 0.000000 10 C 4.272250 1.102854 4.670648 2.754844 0.000000 11 C 3.814008 3.892945 5.385417 4.654070 2.793305 12 H 2.159715 5.556878 4.308849 4.986342 4.634091 13 H 1.088831 5.921970 2.484854 4.307815 5.360089 14 H 4.505514 3.901604 5.945715 4.960814 2.835644 15 S 4.959238 2.445669 5.663693 4.073188 1.846418 16 O 4.591229 3.693633 5.910860 4.881032 2.714716 17 O 6.357455 2.963833 6.982098 5.117249 2.648216 18 H 4.849002 1.749218 5.392187 3.512126 1.106369 19 H 4.088312 4.984632 5.936838 5.569239 3.890045 11 12 13 14 15 11 C 0.000000 12 H 2.773129 0.000000 13 H 4.694350 2.484302 0.000000 14 H 1.106494 3.528864 5.411082 0.000000 15 S 2.718107 4.869983 5.969970 3.098413 0.000000 16 O 1.432766 3.788128 5.497736 2.080174 1.703663 17 O 3.669286 6.151524 7.387105 3.703250 1.457728 18 H 2.828829 4.944240 5.924283 2.433457 2.471323 19 H 1.108605 2.479639 4.780315 1.803186 3.583436 16 17 18 19 16 O 0.000000 17 O 2.591955 0.000000 18 H 2.988997 2.840139 0.000000 19 H 1.994315 4.487149 3.917117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600872 0.7258511 0.5970988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8258670830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749830500564E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.99D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990896 0.000166449 0.001083600 2 6 -0.000647448 -0.000035362 -0.000207699 3 6 -0.000147555 -0.000322228 -0.001058408 4 6 0.000034094 -0.000252773 -0.000909365 5 6 -0.000157808 -0.000054395 -0.000113168 6 6 -0.000738674 0.000244774 0.001065673 7 1 -0.000029035 -0.000040342 -0.000168077 8 1 -0.000098959 0.000046955 0.000185173 9 1 -0.000067336 -0.000004765 -0.000029304 10 6 -0.000155590 -0.000648586 -0.001180014 11 6 -0.000007963 -0.000238934 -0.000632424 12 1 0.000006846 -0.000003405 -0.000015686 13 1 -0.000060399 0.000034384 0.000178270 14 1 -0.000046146 -0.000014041 -0.000045878 15 16 0.002025879 0.000093810 0.000160112 16 8 0.000636798 -0.000084359 0.000004799 17 8 0.000493245 0.001268369 0.001834456 18 1 -0.000051774 -0.000131908 -0.000087624 19 1 0.000002721 -0.000023643 -0.000064437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025879 RMS 0.000574094 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 23 Maximum DWI gradient std dev = 0.009178317 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 7.25827 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865696 -1.107224 -0.316956 2 6 0 -1.625564 -1.559291 0.140996 3 6 0 -0.621538 -0.633532 0.452379 4 6 0 -0.873817 0.749823 0.327235 5 6 0 -2.125376 1.193051 -0.108958 6 6 0 -3.115894 0.263423 -0.441405 7 1 0 0.906631 -2.146153 0.803991 8 1 0 -3.640061 -1.826704 -0.581202 9 1 0 -1.437595 -2.626159 0.243425 10 6 0 0.753001 -1.053930 0.807336 11 6 0 0.274998 1.690749 0.565369 12 1 0 -2.324618 2.259356 -0.209016 13 1 0 -4.083121 0.608367 -0.803355 14 1 0 0.632596 1.669404 1.612401 15 16 0 1.829095 -0.280090 -0.477416 16 8 0 1.354491 1.347148 -0.311041 17 8 0 3.198658 -0.441073 -0.004227 18 1 0 1.050944 -0.731653 1.823166 19 1 0 0.055838 2.739569 0.280500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798426 2.435532 1.411728 0.000000 5 C 2.425407 2.808501 2.431673 1.397539 0.000000 6 C 1.398842 2.425399 2.797354 2.419566 1.398519 7 H 4.070178 2.682533 2.178751 3.432779 4.601829 8 H 1.089550 2.156683 3.406381 3.887912 3.411189 9 H 2.158858 1.088133 2.163372 3.423759 3.896612 10 C 3.789702 2.521303 1.480569 2.475996 3.764780 11 C 4.297803 3.788798 2.493757 1.503937 2.542482 12 H 3.411492 3.897852 3.421509 2.161267 1.089364 13 H 2.159157 3.410297 3.886095 3.405565 2.157964 14 H 4.865196 4.205804 2.867406 2.183246 3.285788 15 S 4.769797 3.735433 2.644815 3.002319 4.236007 16 O 4.882003 4.187177 2.900102 2.393648 3.489135 17 O 6.108842 4.954253 3.852198 4.255956 5.570159 18 H 4.478978 3.267778 2.164690 2.852593 4.186478 19 H 4.867250 4.618091 3.444733 2.196709 2.702053 6 7 8 9 10 6 C 0.000000 7 H 4.851575 0.000000 8 H 2.159381 4.763740 0.000000 9 H 3.411066 2.457649 2.483948 0.000000 10 C 4.273537 1.102980 4.671639 2.754743 0.000000 11 C 3.814315 3.895859 5.386538 4.655354 2.796479 12 H 2.159600 5.556587 4.308689 4.985958 4.634929 13 H 1.088817 5.921872 2.485000 4.307751 5.361495 14 H 4.499564 3.909872 5.940562 4.961013 2.842389 15 S 4.974899 2.444409 5.684581 4.085941 1.845913 16 O 4.601717 3.694188 5.923840 4.887775 2.716198 17 O 6.368753 2.968822 7.001497 5.131352 2.648673 18 H 4.845719 1.749387 5.383833 3.503935 1.106591 19 H 4.088071 4.986799 5.937428 5.569808 3.892842 11 12 13 14 15 11 C 0.000000 12 H 2.771459 0.000000 13 H 4.694481 2.484218 0.000000 14 H 1.106620 3.522885 5.403671 0.000000 15 S 2.717872 4.875875 5.987478 3.098302 0.000000 16 O 1.432293 3.791883 5.509609 2.079570 1.703183 17 O 3.662908 6.151490 7.400287 3.694899 1.457918 18 H 2.837636 4.946748 5.920548 2.446326 2.470244 19 H 1.108695 2.477256 4.779931 1.803292 3.582907 16 17 18 19 16 O 0.000000 17 O 2.587049 0.000000 18 H 2.994728 2.834869 0.000000 19 H 1.993805 4.480499 3.926759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700964 0.7233270 0.5948433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7384525694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752851716208E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872261 0.000154647 0.000973940 2 6 -0.000581378 -0.000017752 -0.000188415 3 6 -0.000138553 -0.000276067 -0.000961270 4 6 -0.000004852 -0.000215699 -0.000773223 5 6 -0.000178584 -0.000041007 -0.000031576 6 6 -0.000667750 0.000225666 0.000979264 7 1 -0.000025752 -0.000030332 -0.000164775 8 1 -0.000084705 0.000042764 0.000164612 9 1 -0.000059941 -0.000002953 -0.000027333 10 6 -0.000126632 -0.000577503 -0.001144624 11 6 -0.000018758 -0.000220942 -0.000575222 12 1 0.000001464 -0.000002067 -0.000004594 13 1 -0.000053262 0.000030818 0.000160646 14 1 -0.000033606 -0.000015883 -0.000042388 15 16 0.002030964 0.000195644 0.000135575 16 8 0.000430972 -0.000105955 -0.000180756 17 8 0.000426398 0.001002195 0.001825251 18 1 -0.000044967 -0.000125326 -0.000089889 19 1 0.000001202 -0.000020248 -0.000055223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030964 RMS 0.000535760 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009659350 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.52728 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875356 -1.105366 -0.306537 2 6 0 -1.631533 -1.559778 0.139003 3 6 0 -0.622748 -0.636220 0.441957 4 6 0 -0.873683 0.747493 0.319171 5 6 0 -2.127313 1.193061 -0.108840 6 6 0 -3.123365 0.265692 -0.430689 7 1 0 0.903378 -2.152696 0.782198 8 1 0 -3.654268 -1.823320 -0.561359 9 1 0 -1.444966 -2.627053 0.239830 10 6 0 0.751483 -1.060156 0.794402 11 6 0 0.274742 1.688352 0.559048 12 1 0 -2.324622 2.259735 -0.208935 13 1 0 -4.093183 0.612634 -0.783643 14 1 0 0.628876 1.667242 1.607366 15 16 0 1.837460 -0.279075 -0.477051 16 8 0 1.357506 1.346155 -0.313281 17 8 0 3.202590 -0.433372 0.011560 18 1 0 1.046060 -0.747309 1.814400 19 1 0 0.055768 2.737105 0.273512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.419625 1.400853 0.000000 4 C 2.798445 2.435220 1.411633 0.000000 5 C 2.425164 2.808085 2.431741 1.397609 0.000000 6 C 1.398829 2.425376 2.797864 2.419813 1.398471 7 H 4.069530 2.681610 2.178193 3.432702 4.601427 8 H 1.089539 2.156714 3.406753 3.887939 3.411000 9 H 2.158718 1.088141 2.163403 3.423481 3.896208 10 C 3.790524 2.521495 1.480692 2.476813 3.765674 11 C 4.298513 3.789547 2.494561 1.503873 2.541900 12 H 3.411267 3.897449 3.421490 2.161249 1.089378 13 H 2.159226 3.410332 3.886599 3.405813 2.157985 14 H 4.861072 4.204664 2.868916 2.182445 3.281278 15 S 4.787741 3.748818 2.650424 3.006344 4.245254 16 O 4.891536 4.193252 2.901999 2.395119 3.494166 17 O 6.123250 4.965257 3.854814 4.255005 5.573835 18 H 4.472592 3.261375 2.163529 2.855793 4.187384 19 H 4.867497 4.618254 3.445008 2.196478 2.701130 6 7 8 9 10 6 C 0.000000 7 H 4.851223 0.000000 8 H 2.159376 4.762959 0.000000 9 H 3.410952 2.456400 2.483728 0.000000 10 C 4.274713 1.103117 4.672382 2.754471 0.000000 11 C 3.814534 3.898542 5.387418 4.656395 2.799458 12 H 2.159485 5.556247 4.308538 4.985568 4.635815 13 H 1.088802 5.921531 2.485141 4.307681 5.362764 14 H 4.494143 3.917676 5.935715 4.961043 2.848621 15 S 4.990862 2.443087 5.705338 4.098932 1.845542 16 O 4.610791 3.694356 5.935065 4.893482 2.717454 17 O 6.379810 2.972597 7.019736 5.144329 2.648324 18 H 4.842592 1.749546 5.375417 3.495414 1.106817 19 H 4.087868 4.988723 5.937916 5.570236 3.895450 11 12 13 14 15 11 C 0.000000 12 H 2.770012 0.000000 13 H 4.694545 2.484158 0.000000 14 H 1.106719 3.517548 5.396940 0.000000 15 S 2.717784 4.882660 6.005136 3.097356 0.000000 16 O 1.431933 3.795205 5.519900 2.079154 1.702512 17 O 3.657013 6.152358 7.413148 3.685536 1.458125 18 H 2.846627 4.949515 5.917016 2.459057 2.469069 19 H 1.108766 2.475256 4.779617 1.803393 3.582612 16 17 18 19 16 O 0.000000 17 O 2.583907 0.000000 18 H 3.001103 2.828322 0.000000 19 H 1.993386 4.474710 3.936515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798154 0.7208355 0.5926377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6527849090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755645817287E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.21D-08 Max=8.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763848 0.000144015 0.000870021 2 6 -0.000516538 -0.000005910 -0.000184001 3 6 -0.000126483 -0.000237423 -0.000874814 4 6 -0.000026882 -0.000184424 -0.000659262 5 6 -0.000184949 -0.000028815 0.000040540 6 6 -0.000601342 0.000209137 0.000910767 7 1 -0.000023317 -0.000022278 -0.000159185 8 1 -0.000072732 0.000038472 0.000145224 9 1 -0.000052796 -0.000001701 -0.000027511 10 6 -0.000104027 -0.000521149 -0.001096797 11 6 -0.000017307 -0.000202574 -0.000532251 12 1 -0.000002068 -0.000000863 0.000005240 13 1 -0.000046797 0.000027724 0.000147068 14 1 -0.000022652 -0.000016418 -0.000040007 15 16 0.001975940 0.000240745 0.000119522 16 8 0.000280189 -0.000125720 -0.000330649 17 8 0.000344243 0.000823547 0.001804888 18 1 -0.000039281 -0.000118877 -0.000090354 19 1 0.000000647 -0.000017488 -0.000048440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975940 RMS 0.000502559 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010192788 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.79634 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884472 -1.103496 -0.296573 2 6 0 -1.637188 -1.560158 0.136845 3 6 0 -0.623919 -0.638706 0.431750 4 6 0 -0.873733 0.745347 0.311793 5 6 0 -2.129465 1.193172 -0.107909 6 6 0 -3.130579 0.267978 -0.419925 7 1 0 0.900244 -2.158995 0.759708 8 1 0 -3.667547 -1.819972 -0.542591 9 1 0 -1.451862 -2.627829 0.235842 10 6 0 0.750084 -1.066212 0.781154 11 6 0 0.274561 1.685993 0.552716 12 1 0 -2.325104 2.260208 -0.207527 13 1 0 -4.102842 0.616837 -0.764108 14 1 0 0.626307 1.664877 1.601918 15 16 0 1.846090 -0.277873 -0.476733 16 8 0 1.359506 1.344928 -0.316896 17 8 0 3.206104 -0.426436 0.028299 18 1 0 1.041577 -0.763170 1.805238 19 1 0 0.055714 2.734746 0.266866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397179 0.000000 3 C 2.420039 1.400984 0.000000 4 C 2.798465 2.434918 1.411525 0.000000 5 C 2.424936 2.807679 2.431806 1.397698 0.000000 6 C 1.398830 2.425343 2.798352 2.420051 1.398416 7 H 4.068646 2.680508 2.177591 3.432612 4.600969 8 H 1.089527 2.156733 3.407111 3.887960 3.410818 9 H 2.158571 1.088149 2.163442 3.423203 3.895812 10 C 3.791159 2.521544 1.480786 2.477666 3.766570 11 C 4.299073 3.790149 2.495221 1.503807 2.541385 12 H 3.411060 3.897053 3.421464 2.161244 1.089388 13 H 2.159296 3.410347 3.887078 3.406057 2.158003 14 H 4.857337 4.203653 2.870340 2.181759 3.277238 15 S 4.805448 3.762175 2.656405 3.011011 4.255002 16 O 4.899648 4.198283 2.903317 2.396269 3.498517 17 O 6.136699 4.975398 3.857059 4.254235 5.577632 18 H 4.466240 3.254920 2.162368 2.859093 4.188426 19 H 4.867676 4.618336 3.445181 2.196269 2.700355 6 7 8 9 10 6 C 0.000000 7 H 4.850697 0.000000 8 H 2.159379 4.761894 0.000000 9 H 3.410838 2.454923 2.483516 0.000000 10 C 4.275769 1.103259 4.672892 2.754012 0.000000 11 C 3.814679 3.901058 5.388108 4.657253 2.802310 12 H 2.159371 5.555877 4.308398 4.985182 4.636739 13 H 1.088788 5.920990 2.485274 4.307603 5.363896 14 H 4.489250 3.925093 5.931296 4.961076 2.854439 15 S 5.006837 2.441727 5.725610 4.111757 1.845261 16 O 4.618582 3.694248 5.944644 4.898174 2.718585 17 O 6.390357 2.975518 7.036685 5.156147 2.647289 18 H 4.839577 1.749696 5.367028 3.486717 1.107046 19 H 4.087675 4.990474 5.938296 5.570544 3.897939 11 12 13 14 15 11 C 0.000000 12 H 2.768745 0.000000 13 H 4.694547 2.484110 0.000000 14 H 1.106795 3.512739 5.390854 0.000000 15 S 2.717764 4.890111 6.022697 3.095632 0.000000 16 O 1.431663 3.798164 5.528776 2.078893 1.701703 17 O 3.651208 6.153693 7.425430 3.674945 1.458344 18 H 2.855788 4.952432 5.913629 2.471680 2.467823 19 H 1.108823 2.473566 4.779334 1.803486 3.582494 16 17 18 19 16 O 0.000000 17 O 2.582017 0.000000 18 H 3.008091 2.820652 0.000000 19 H 1.993050 4.469334 3.946383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891990 0.7184310 0.5905220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5716127026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000437 -0.000210 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758246986023E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667161 0.000135451 0.000773229 2 6 -0.000456700 0.000002262 -0.000188725 3 6 -0.000113280 -0.000205327 -0.000797776 4 6 -0.000038507 -0.000158502 -0.000562950 5 6 -0.000182176 -0.000017691 0.000102938 6 6 -0.000540451 0.000195699 0.000854258 7 1 -0.000021452 -0.000015892 -0.000152018 8 1 -0.000062716 0.000034439 0.000127340 9 1 -0.000046343 -0.000000772 -0.000028984 10 6 -0.000086245 -0.000475457 -0.001040689 11 6 -0.000009340 -0.000185641 -0.000498780 12 1 -0.000004201 0.000000138 0.000013791 13 1 -0.000040865 0.000025108 0.000136284 14 1 -0.000013284 -0.000016169 -0.000038483 15 16 0.001889316 0.000247635 0.000113232 16 8 0.000167232 -0.000146146 -0.000450249 17 8 0.000260122 0.000708685 0.001770364 18 1 -0.000034660 -0.000112493 -0.000089379 19 1 0.000000713 -0.000015327 -0.000043402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889316 RMS 0.000472758 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793526 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.06544 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893025 -1.101606 -0.287135 2 6 0 -1.642494 -1.560447 0.134434 3 6 0 -0.625031 -0.641017 0.421781 4 6 0 -0.873889 0.743367 0.305070 5 6 0 -2.131743 1.193386 -0.106177 6 6 0 -3.137499 0.270295 -0.409091 7 1 0 0.897192 -2.165076 0.736828 8 1 0 -3.679900 -1.816646 -0.525016 9 1 0 -1.458254 -2.628509 0.231302 10 6 0 0.748783 -1.072135 0.767764 11 6 0 0.274517 1.683680 0.546341 12 1 0 -2.325945 2.260785 -0.204806 13 1 0 -4.112090 0.621012 -0.744651 14 1 0 0.624873 1.662404 1.596063 15 16 0 1.854824 -0.276621 -0.476429 16 8 0 1.360644 1.343433 -0.321791 17 8 0 3.209128 -0.419926 0.045827 18 1 0 1.037437 -0.779146 1.795820 19 1 0 0.055739 2.732479 0.260440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420434 1.401125 0.000000 4 C 2.798489 2.434631 1.411407 0.000000 5 C 2.424724 2.807287 2.431863 1.397798 0.000000 6 C 1.398841 2.425300 2.798809 2.420279 1.398355 7 H 4.067581 2.679265 2.176964 3.432518 4.600475 8 H 1.089514 2.156741 3.407455 3.887982 3.410646 9 H 2.158420 1.088156 2.163485 3.422933 3.895429 10 C 3.791629 2.521461 1.480856 2.478548 3.767465 11 C 4.299515 3.790641 2.495781 1.503741 2.540916 12 H 3.410870 3.896666 3.421429 2.161249 1.089396 13 H 2.159364 3.410345 3.887526 3.406292 2.158016 14 H 4.854049 4.202866 2.871750 2.181188 3.273611 15 S 4.822707 3.775261 2.662564 3.016122 4.265058 16 O 4.906436 4.202321 2.904109 2.397118 3.502252 17 O 6.149132 4.984665 3.858886 4.253409 5.581289 18 H 4.459957 3.248487 2.161218 2.862438 4.189533 19 H 4.867778 4.618343 3.445280 2.196080 2.699684 6 7 8 9 10 6 C 0.000000 7 H 4.850041 0.000000 8 H 2.159389 4.760611 0.000000 9 H 3.410723 2.453254 2.483314 0.000000 10 C 4.276716 1.103405 4.673201 2.753381 0.000000 11 C 3.814756 3.903451 5.388646 4.657974 2.805080 12 H 2.159260 5.555496 4.308268 4.984805 4.637694 13 H 1.088774 5.920301 2.485398 4.307518 5.364907 14 H 4.484869 3.932180 5.927380 4.961242 2.859919 15 S 5.022642 2.440351 5.745189 4.124166 1.845043 16 O 4.625206 3.693927 5.952687 4.901880 2.719645 17 O 6.400237 2.977932 7.052333 5.166885 2.645726 18 H 4.836636 1.749838 5.358727 3.477978 1.107277 19 H 4.087467 4.992097 5.938558 5.570747 3.900356 11 12 13 14 15 11 C 0.000000 12 H 2.767611 0.000000 13 H 4.694491 2.484070 0.000000 14 H 1.106851 3.508349 5.385374 0.000000 15 S 2.717758 4.898064 6.040012 3.093189 0.000000 16 O 1.431466 3.800810 5.536381 2.078766 1.700794 17 O 3.645219 6.155166 7.436978 3.663019 1.458571 18 H 2.865094 4.955404 5.910335 2.484206 2.466530 19 H 1.108865 2.472118 4.779048 1.803570 3.582508 16 17 18 19 16 O 0.000000 17 O 2.580983 0.000000 18 H 3.015640 2.812074 0.000000 19 H 1.992792 4.464032 3.956342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982355 0.7161421 0.5885190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4965138601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760680031953E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.78D-08 Max=9.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582206 0.000128956 0.000684290 2 6 -0.000403320 0.000008091 -0.000198113 3 6 -0.000100185 -0.000178635 -0.000728975 4 6 -0.000043827 -0.000137115 -0.000480880 5 6 -0.000173862 -0.000007693 0.000155933 6 6 -0.000485323 0.000184822 0.000805668 7 1 -0.000019969 -0.000010867 -0.000143954 8 1 -0.000054348 0.000030809 0.000111102 9 1 -0.000040739 0.000000010 -0.000031065 10 6 -0.000072029 -0.000437530 -0.000980230 11 6 0.000001590 -0.000170799 -0.000471534 12 1 -0.000005325 0.000000913 0.000021113 13 1 -0.000035418 0.000022889 0.000127378 14 1 -0.000005394 -0.000015496 -0.000037576 15 16 0.001788225 0.000231002 0.000114956 16 8 0.000080946 -0.000167369 -0.000544141 17 8 0.000180973 0.000637910 0.001722978 18 1 -0.000030935 -0.000106228 -0.000087357 19 1 0.000001146 -0.000013669 -0.000039594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788225 RMS 0.000445617 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011443613 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 8.33455 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901021 -1.099688 -0.278263 2 6 0 -1.647448 -1.560656 0.131715 3 6 0 -0.626075 -0.643178 0.412061 4 6 0 -0.874100 0.741532 0.298968 5 6 0 -2.134083 1.193706 -0.103673 6 6 0 -3.144109 0.272658 -0.398179 7 1 0 0.894195 -2.170962 0.713796 8 1 0 -3.691359 -1.813327 -0.508690 9 1 0 -1.464154 -2.629109 0.226117 10 6 0 0.747566 -1.077950 0.754365 11 6 0 0.274648 1.681411 0.539901 12 1 0 -2.327044 2.261473 -0.200814 13 1 0 -4.120925 0.625190 -0.725214 14 1 0 0.624530 1.659890 1.589816 15 16 0 1.863553 -0.275416 -0.476103 16 8 0 1.361037 1.341642 -0.327861 17 8 0 3.211634 -0.413576 0.063985 18 1 0 1.033581 -0.795167 1.786258 19 1 0 0.055884 2.730284 0.254141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420811 1.401271 0.000000 4 C 2.798517 2.434360 1.411286 0.000000 5 C 2.424527 2.806908 2.431915 1.397904 0.000000 6 C 1.398859 2.425248 2.799239 2.420495 1.398291 7 H 4.066384 2.677917 2.176326 3.432430 4.599969 8 H 1.089501 2.156742 3.407785 3.888003 3.410484 9 H 2.158266 1.088164 2.163533 3.422673 3.895059 10 C 3.791962 2.521267 1.480908 2.479456 3.768361 11 C 4.299858 3.791051 2.496269 1.503676 2.540477 12 H 3.410696 3.896293 3.421389 2.161261 1.089402 13 H 2.159430 3.410329 3.887946 3.406517 2.158024 14 H 4.851237 4.202364 2.873194 2.180725 3.270348 15 S 4.839394 3.787930 2.668771 3.021534 4.275291 16 O 4.911994 4.205416 2.904412 2.397683 3.505425 17 O 6.160555 4.993101 3.860297 4.252378 5.584636 18 H 4.453771 3.242129 2.160088 2.865785 4.190650 19 H 4.867795 4.618278 3.445323 2.195909 2.699085 6 7 8 9 10 6 C 0.000000 7 H 4.849296 0.000000 8 H 2.159405 4.759169 0.000000 9 H 3.410608 2.451437 2.483120 0.000000 10 C 4.277573 1.103550 4.673344 2.752608 0.000000 11 C 3.814771 3.905746 5.389058 4.658592 2.807796 12 H 2.159150 5.555121 4.308148 4.984440 4.638678 13 H 1.088761 5.919515 2.485513 4.307427 5.365822 14 H 4.480980 3.938979 5.924008 4.961632 2.865115 15 S 5.038168 2.438977 5.763964 4.136015 1.844869 16 O 4.630768 3.693424 5.959298 4.904637 2.720659 17 O 6.409367 2.980131 7.066723 5.176666 2.643795 18 H 4.833747 1.749976 5.350561 3.469304 1.107508 19 H 4.087224 4.993622 5.938699 5.570852 3.902728 11 12 13 14 15 11 C 0.000000 12 H 2.766574 0.000000 13 H 4.694378 2.484034 0.000000 14 H 1.106888 3.504290 5.380457 0.000000 15 S 2.717730 4.906393 6.056990 3.090083 0.000000 16 O 1.431327 3.803179 5.542842 2.078752 1.699816 17 O 3.638868 6.156538 7.447704 3.649730 1.458803 18 H 2.874513 4.958357 5.907101 2.496641 2.465213 19 H 1.108896 2.470853 4.778734 1.803643 3.582618 16 17 18 19 16 O 0.000000 17 O 2.580513 0.000000 18 H 3.023687 2.802812 0.000000 19 H 1.992605 4.458562 3.966368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069272 0.7139817 0.5866401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282753915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762964330111E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.89D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508249 0.000124078 0.000603610 2 6 -0.000356640 0.000012378 -0.000209006 3 6 -0.000087823 -0.000156305 -0.000667394 4 6 -0.000045289 -0.000119481 -0.000410647 5 6 -0.000162358 0.000001072 0.000200034 6 6 -0.000435679 0.000175718 0.000762414 7 1 -0.000018733 -0.000006916 -0.000135535 8 1 -0.000047348 0.000027627 0.000096545 9 1 -0.000035975 0.000000733 -0.000033281 10 6 -0.000060465 -0.000405382 -0.000918608 11 6 0.000013435 -0.000158077 -0.000448415 12 1 -0.000005727 0.000001439 0.000027256 13 1 -0.000030450 0.000020966 0.000119735 14 1 0.000001148 -0.000014613 -0.000037097 15 16 0.001682504 0.000201789 0.000122066 16 8 0.000014295 -0.000188505 -0.000615995 17 8 0.000109497 0.000596047 0.001665607 18 1 -0.000027922 -0.000100157 -0.000084649 19 1 0.000001778 -0.000012410 -0.000036640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682504 RMS 0.000420780 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012123973 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.60367 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908481 -1.097734 -0.269972 2 6 0 -1.652060 -1.560792 0.128663 3 6 0 -0.627045 -0.645211 0.402595 4 6 0 -0.874328 0.739823 0.293451 5 6 0 -2.136431 1.194128 -0.100438 6 6 0 -3.150402 0.275075 -0.387196 7 1 0 0.891236 -2.176672 0.690784 8 1 0 -3.701978 -1.810003 -0.493623 9 1 0 -1.469595 -2.629640 0.220246 10 6 0 0.746420 -1.083678 0.741052 11 6 0 0.274972 1.679179 0.533388 12 1 0 -2.328318 2.262270 -0.195614 13 1 0 -4.129350 0.629393 -0.705776 14 1 0 0.625215 1.657383 1.583201 15 16 0 1.872209 -0.274323 -0.475732 16 8 0 1.360785 1.339534 -0.334993 17 8 0 3.213616 -0.407197 0.082626 18 1 0 1.029960 -0.811178 1.776636 19 1 0 0.056178 2.728142 0.247902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421172 1.401422 0.000000 4 C 2.798543 2.434102 1.411162 0.000000 5 C 2.424343 2.806544 2.431965 1.398015 0.000000 6 C 1.398883 2.425190 2.799647 2.420699 1.398222 7 H 4.065097 2.676498 2.175685 3.432351 4.599467 8 H 1.089488 2.156736 3.408102 3.888020 3.410328 9 H 2.158111 1.088171 2.163585 3.422423 3.894703 10 C 3.792186 2.520985 1.480950 2.480388 3.769262 11 C 4.300118 3.791394 2.496704 1.503613 2.540054 12 H 3.410535 3.895932 3.421348 2.161276 1.089406 13 H 2.159494 3.410303 3.888346 3.406731 2.158028 14 H 4.848910 4.202179 2.874704 2.180367 3.267404 15 S 4.855444 3.800101 2.674937 3.027144 4.285602 16 O 4.916416 4.207625 2.904259 2.397984 3.508088 17 O 6.171000 5.000770 3.861309 4.251045 5.587554 18 H 4.447700 3.235887 2.158981 2.869103 4.191741 19 H 4.867723 4.618144 3.445321 2.195753 2.698532 6 7 8 9 10 6 C 0.000000 7 H 4.848499 0.000000 8 H 2.159425 4.757613 0.000000 9 H 3.410494 2.449512 2.482931 0.000000 10 C 4.278361 1.103692 4.673352 2.751720 0.000000 11 C 3.814730 3.907959 5.389367 4.659130 2.810475 12 H 2.159044 5.554767 4.308035 4.984087 4.639690 13 H 1.088748 5.918671 2.485620 4.307331 5.366661 14 H 4.477557 3.945523 5.921196 4.962302 2.870073 15 S 5.053344 2.437622 5.781885 4.147234 1.844727 16 O 4.635364 3.692750 5.964589 4.906494 2.721631 17 O 6.417706 2.982339 7.079927 5.185620 2.641629 18 H 4.830894 1.750112 5.342561 3.460770 1.107739 19 H 4.086935 4.995065 5.938717 5.570868 3.905074 11 12 13 14 15 11 C 0.000000 12 H 2.765602 0.000000 13 H 4.694212 2.484003 0.000000 14 H 1.106911 3.500489 5.376064 0.000000 15 S 2.717657 4.914996 6.073576 3.086371 0.000000 16 O 1.431236 3.805305 5.548275 2.078836 1.698793 17 O 3.632049 6.157637 7.457562 3.635111 1.459038 18 H 2.884017 4.961238 5.903904 2.508990 2.463891 19 H 1.108917 2.469729 4.778377 1.803705 3.582794 16 17 18 19 16 O 0.000000 17 O 2.580399 0.000000 18 H 3.032159 2.793067 0.000000 19 H 1.992486 4.452761 3.976439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152803 0.7119536 0.5848900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671809669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765115692863E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444229 0.000120305 0.000531294 2 6 -0.000316242 0.000015596 -0.000219318 3 6 -0.000076513 -0.000137518 -0.000612173 4 6 -0.000044322 -0.000104919 -0.000350549 5 6 -0.000149126 0.000008477 0.000235770 6 6 -0.000391066 0.000167645 0.000722906 7 1 -0.000017659 -0.000003795 -0.000127158 8 1 -0.000041473 0.000024879 0.000083648 9 1 -0.000031968 0.000001444 -0.000035318 10 6 -0.000050859 -0.000377649 -0.000858180 11 6 0.000025015 -0.000147197 -0.000428131 12 1 -0.000005625 0.000001717 0.000032287 13 1 -0.000025946 0.000019255 0.000112962 14 1 0.000006468 -0.000013635 -0.000036903 15 16 0.001577534 0.000167537 0.000132112 16 8 -0.000037129 -0.000208409 -0.000668653 17 8 0.000046103 0.000572072 0.001601249 18 1 -0.000025453 -0.000094354 -0.000081547 19 1 0.000002490 -0.000011451 -0.000034301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601249 RMS 0.000397980 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012817560 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.87281 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915437 -1.095742 -0.262257 2 6 0 -1.656352 -1.560862 0.125277 3 6 0 -0.627939 -0.647135 0.393383 4 6 0 -0.874547 0.738221 0.288478 5 6 0 -2.138749 1.194645 -0.096526 6 6 0 -3.156376 0.277548 -0.376156 7 1 0 0.888303 -2.182222 0.667907 8 1 0 -3.711818 -1.806667 -0.479788 9 1 0 -1.474620 -2.630108 0.213693 10 6 0 0.745338 -1.089335 0.727889 11 6 0 0.275494 1.676981 0.526799 12 1 0 -2.329695 2.263171 -0.189291 13 1 0 -4.137366 0.633630 -0.686334 14 1 0 0.626845 1.654919 1.576245 15 16 0 1.880743 -0.273377 -0.475295 16 8 0 1.359979 1.337102 -0.343069 17 8 0 3.215077 -0.400661 0.101623 18 1 0 1.026531 -0.827144 1.767014 19 1 0 0.056632 2.726039 0.241669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421520 1.401574 0.000000 4 C 2.798565 2.433852 1.411039 0.000000 5 C 2.424167 2.806194 2.432018 1.398127 0.000000 6 C 1.398910 2.425131 2.800040 2.420889 1.398151 7 H 4.063753 2.675034 2.175051 3.432287 4.598982 8 H 1.089475 2.156725 3.408408 3.888032 3.410178 9 H 2.157953 1.088178 2.163639 3.422181 3.894360 10 C 3.792322 2.520634 1.480988 2.481344 3.770170 11 C 4.300308 3.791685 2.497100 1.503550 2.539636 12 H 3.410383 3.895584 3.421311 2.161295 1.089410 13 H 2.159555 3.410269 3.888731 3.406933 2.158028 14 H 4.847059 4.202325 2.876299 2.180104 3.264739 15 S 4.870833 3.811737 2.681004 3.032870 4.295913 16 O 4.919801 4.209014 2.903684 2.398044 3.510295 17 O 6.180514 5.007738 3.861948 4.249351 5.589965 18 H 4.441757 3.229784 2.157902 2.872374 4.192781 19 H 4.867561 4.617941 3.445281 2.195611 2.698007 6 7 8 9 10 6 C 0.000000 7 H 4.847677 0.000000 8 H 2.159446 4.755981 0.000000 9 H 3.410380 2.447512 2.482746 0.000000 10 C 4.279096 1.103829 4.673252 2.750744 0.000000 11 C 3.814640 3.910101 5.389590 4.659608 2.813129 12 H 2.158939 5.554442 4.307927 4.983747 4.640727 13 H 1.088736 5.917799 2.485719 4.307233 5.367442 14 H 4.474570 3.951846 5.918939 4.963280 2.874835 15 S 5.068127 2.436295 5.798942 4.157805 1.844609 16 O 4.639096 3.691909 5.968676 4.907513 2.722560 17 O 6.425236 2.984713 7.092021 5.193866 2.639335 18 H 4.828068 1.750252 5.334748 3.452426 1.107969 19 H 4.086593 4.996437 5.938615 5.570801 3.907404 11 12 13 14 15 11 C 0.000000 12 H 2.764673 0.000000 13 H 4.693998 2.483975 0.000000 14 H 1.106919 3.496887 5.372151 0.000000 15 S 2.717519 4.923786 6.089732 3.082110 0.000000 16 O 1.431186 3.807223 5.552793 2.079004 1.697741 17 O 3.624709 6.158338 7.466529 3.619235 1.459275 18 H 2.893584 4.964014 5.900730 2.521265 2.462577 19 H 1.108929 2.468711 4.777970 1.803755 3.583004 16 17 18 19 16 O 0.000000 17 O 2.580497 0.000000 18 H 3.040986 2.783010 0.000000 19 H 1.992430 4.446531 3.986538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233010 0.7100566 0.5832686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131974020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767147144628E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389013 0.000117198 0.000467237 2 6 -0.000281442 0.000018022 -0.000227758 3 6 -0.000066341 -0.000121663 -0.000562667 4 6 -0.000041782 -0.000092824 -0.000299319 5 6 -0.000135083 0.000014432 0.000263726 6 6 -0.000350982 0.000160028 0.000686147 7 1 -0.000016690 -0.000001292 -0.000119084 8 1 -0.000036518 0.000022533 0.000072352 9 1 -0.000028617 0.000002160 -0.000036983 10 6 -0.000042778 -0.000353382 -0.000800425 11 6 0.000035615 -0.000137775 -0.000409871 12 1 -0.000005177 0.000001767 0.000036262 13 1 -0.000021875 0.000017684 0.000106808 14 1 0.000010685 -0.000012619 -0.000036873 15 16 0.001475921 0.000133115 0.000143114 16 8 -0.000076164 -0.000226053 -0.000704417 17 8 -0.000009556 0.000558273 0.001532453 18 1 -0.000023400 -0.000088885 -0.000078282 19 1 0.000003200 -0.000010717 -0.000032421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532453 RMS 0.000376928 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013519293 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.14195 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921926 -1.093711 -0.255092 2 6 0 -1.660351 -1.560871 0.121572 3 6 0 -0.628758 -0.648968 0.384417 4 6 0 -0.874735 0.736710 0.284000 5 6 0 -2.141005 1.195246 -0.092001 6 6 0 -3.162038 0.280074 -0.365073 7 1 0 0.885391 -2.187624 0.645231 8 1 0 -3.720948 -1.803316 -0.467120 9 1 0 -1.479277 -2.630519 0.206495 10 6 0 0.744312 -1.094935 0.714914 11 6 0 0.276212 1.674811 0.520132 12 1 0 -2.331119 2.264165 -0.181945 13 1 0 -4.144984 0.637902 -0.666897 14 1 0 0.629326 1.652527 1.568978 15 16 0 1.889125 -0.272595 -0.474785 16 8 0 1.358702 1.334350 -0.351964 17 8 0 3.216025 -0.393893 0.120866 18 1 0 1.023265 -0.843045 1.757428 19 1 0 0.057252 2.723961 0.235401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421857 1.401727 0.000000 4 C 2.798581 2.433609 1.410919 0.000000 5 C 2.423998 2.805856 2.432076 1.398239 0.000000 6 C 1.398941 2.425071 2.800423 2.421068 1.398077 7 H 4.062375 2.673545 2.174427 3.432239 4.598521 8 H 1.089463 2.156710 3.408706 3.888038 3.410031 9 H 2.157795 1.088185 2.163696 3.421945 3.894030 10 C 3.792390 2.520230 1.481025 2.482322 3.771087 11 C 4.300439 3.791935 2.497467 1.503487 2.539218 12 H 3.410239 3.895247 3.421278 2.161314 1.089412 13 H 2.159615 3.410233 3.889106 3.407124 2.158025 14 H 4.845663 4.202801 2.877992 2.179929 3.262313 15 S 4.885561 3.822836 2.686935 3.038646 4.306161 16 O 4.922261 4.209659 2.902724 2.397888 3.512105 17 O 6.189147 5.014069 3.862238 4.247257 5.591820 18 H 4.435944 3.223832 2.156850 2.875590 4.193759 19 H 4.867310 4.617674 3.445210 2.195480 2.697497 6 7 8 9 10 6 C 0.000000 7 H 4.846848 0.000000 8 H 2.159469 4.754301 0.000000 9 H 3.410268 2.445465 2.482562 0.000000 10 C 4.279789 1.103961 4.673067 2.749702 0.000000 11 C 3.814505 3.912181 5.389743 4.660041 2.815768 12 H 2.158837 5.554150 4.307824 4.983417 4.641786 13 H 1.088724 5.916920 2.485812 4.307132 5.368178 14 H 4.471982 3.957984 5.917214 4.964579 2.879443 15 S 5.082492 2.435006 5.815159 4.167743 1.844511 16 O 4.642065 3.690898 5.971688 4.907769 2.723441 17 O 6.431957 2.987355 7.103084 5.201509 2.636990 18 H 4.825263 1.750396 5.327127 3.444295 1.108196 19 H 4.086194 4.997744 5.938398 5.570657 3.909725 11 12 13 14 15 11 C 0.000000 12 H 2.763770 0.000000 13 H 4.693740 2.483951 0.000000 14 H 1.106916 3.493432 5.368671 0.000000 15 S 2.717303 4.932683 6.105438 3.077362 0.000000 16 O 1.431171 3.808969 5.556508 2.079242 1.696675 17 O 3.616829 6.158553 7.474599 3.602205 1.459513 18 H 2.903204 4.966670 5.897571 2.533492 2.461281 19 H 1.108932 2.467774 4.777507 1.803793 3.583221 16 17 18 19 16 O 0.000000 17 O 2.580706 0.000000 18 H 3.050099 2.772774 0.000000 19 H 1.992433 4.439818 3.996659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309952 0.7082864 0.5817727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660766797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769069225080E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341468 0.000114380 0.000411142 2 6 -0.000251547 0.000019841 -0.000233662 3 6 -0.000057299 -0.000108246 -0.000518232 4 6 -0.000038239 -0.000082744 -0.000255975 5 6 -0.000120834 0.000018915 0.000284480 6 6 -0.000314935 0.000152521 0.000651507 7 1 -0.000015795 0.000000771 -0.000111464 8 1 -0.000032307 0.000020542 0.000062568 9 1 -0.000025817 0.000002874 -0.000038178 10 6 -0.000035875 -0.000331891 -0.000746221 11 6 0.000044830 -0.000129441 -0.000393107 12 1 -0.000004496 0.000001617 0.000039243 13 1 -0.000018202 0.000016211 0.000101117 14 1 0.000013908 -0.000011584 -0.000036903 15 16 0.001379210 0.000101369 0.000154011 16 8 -0.000104793 -0.000240696 -0.000725266 17 8 -0.000058522 0.000549486 0.001460871 18 1 -0.000021672 -0.000083782 -0.000075033 19 1 0.000003852 -0.000010144 -0.000030899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460871 RMS 0.000357326 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014242598 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 9.41111 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927989 -1.091644 -0.248439 2 6 0 -1.664086 -1.560827 0.117577 3 6 0 -0.629502 -0.650724 0.375686 4 6 0 -0.874878 0.735273 0.279965 5 6 0 -2.143174 1.195919 -0.086928 6 6 0 -3.167397 0.282645 -0.353961 7 1 0 0.882497 -2.192892 0.622781 8 1 0 -3.729439 -1.799948 -0.455532 9 1 0 -1.483616 -2.630877 0.198710 10 6 0 0.743339 -1.100489 0.702139 11 6 0 0.277115 1.672670 0.513388 12 1 0 -2.332540 2.265235 -0.173687 13 1 0 -4.152213 0.642204 -0.647472 14 1 0 0.632553 1.650235 1.561432 15 16 0 1.897337 -0.271973 -0.474195 16 8 0 1.357039 1.331294 -0.361551 17 8 0 3.216472 -0.386851 0.140267 18 1 0 1.020132 -0.858881 1.747896 19 1 0 0.058032 2.721900 0.229057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422185 1.401881 0.000000 4 C 2.798590 2.433371 1.410802 0.000000 5 C 2.423832 2.805529 2.432140 1.398349 0.000000 6 C 1.398972 2.425012 2.800799 2.421235 1.398001 7 H 4.060982 2.672045 2.173817 3.432207 4.598088 8 H 1.089452 2.156691 3.408995 3.888036 3.409886 9 H 2.157636 1.088191 2.163755 3.421715 3.893710 10 C 3.792403 2.519785 1.481064 2.483320 3.772012 11 C 4.300523 3.792154 2.497815 1.503424 2.538793 12 H 3.410100 3.894922 3.421253 2.161334 1.089414 13 H 2.159672 3.410194 3.889474 3.407305 2.158019 14 H 4.844687 4.203592 2.879790 2.179830 3.260085 15 S 4.899653 3.833416 2.692707 3.044418 4.316297 16 O 4.923909 4.209647 2.901424 2.397548 3.513579 17 O 6.196953 5.019819 3.862198 4.244740 5.593084 18 H 4.430258 3.218027 2.155825 2.878752 4.194674 19 H 4.866974 4.617344 3.445112 2.195358 2.696993 6 7 8 9 10 6 C 0.000000 7 H 4.846024 0.000000 8 H 2.159491 4.752591 0.000000 9 H 3.410158 2.443390 2.482378 0.000000 10 C 4.280451 1.104086 4.672814 2.748609 0.000000 11 C 3.814332 3.914208 5.389838 4.660441 2.818405 12 H 2.158737 5.553893 4.307723 4.983098 4.642866 13 H 1.088712 5.916048 2.485898 4.307029 5.368879 14 H 4.469749 3.963984 5.915985 4.966196 2.883946 15 S 5.096430 2.433760 5.830581 4.177089 1.844427 16 O 4.644378 3.689714 5.973757 4.907343 2.724268 17 O 6.437878 2.990326 7.113192 5.208637 2.634648 18 H 4.822477 1.750546 5.319693 3.436379 1.108421 19 H 4.085739 4.998994 5.938073 5.570442 3.912047 11 12 13 14 15 11 C 0.000000 12 H 2.762880 0.000000 13 H 4.693442 2.483930 0.000000 14 H 1.106904 3.490078 5.365573 0.000000 15 S 2.716998 4.941619 6.120687 3.072189 0.000000 16 O 1.431185 3.810582 5.559537 2.079536 1.695606 17 O 3.608416 6.158219 7.481779 3.584141 1.459752 18 H 2.912874 4.969205 5.894421 2.545712 2.460008 19 H 1.108929 2.466897 4.776986 1.803819 3.583418 16 17 18 19 16 O 0.000000 17 O 2.580956 0.000000 18 H 3.059435 2.762462 0.000000 19 H 1.992491 4.432602 4.006807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383688 0.7066369 0.5803970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254324057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000255 -0.000178 -0.000174 Rot= 1.000000 -0.000195 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770890180760E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300507 0.000111532 0.000362533 2 6 -0.000225922 0.000021198 -0.000236757 3 6 -0.000049331 -0.000096822 -0.000478304 4 6 -0.000034104 -0.000074358 -0.000219627 5 6 -0.000106802 0.000021970 0.000298589 6 6 -0.000282448 0.000144969 0.000618559 7 1 -0.000014953 0.000002544 -0.000104364 8 1 -0.000028693 0.000018859 0.000054192 9 1 -0.000023472 0.000003567 -0.000038869 10 6 -0.000029891 -0.000312633 -0.000695919 11 6 0.000052448 -0.000121868 -0.000377459 12 1 -0.000003670 0.000001298 0.000041313 13 1 -0.000014889 0.000014809 0.000095786 14 1 0.000016240 -0.000010537 -0.000036891 15 16 0.001287673 0.000073733 0.000164040 16 8 -0.000124540 -0.000251840 -0.000732988 17 8 -0.000101349 0.000542303 0.001387753 18 1 -0.000020199 -0.000079049 -0.000071925 19 1 0.000004410 -0.000009676 -0.000029659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387753 RMS 0.000338852 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014995093 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.68027 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933667 -1.089546 -0.242247 2 6 0 -1.667588 -1.560734 0.113325 3 6 0 -0.630176 -0.652417 0.367170 4 6 0 -0.874963 0.733898 0.276316 5 6 0 -2.145239 1.196647 -0.081381 6 6 0 -3.172466 0.285252 -0.342831 7 1 0 0.879619 -2.198038 0.600550 8 1 0 -3.737366 -1.796566 -0.444912 9 1 0 -1.487685 -2.631186 0.190405 10 6 0 0.742412 -1.106012 0.689559 11 6 0 0.278187 1.670556 0.506564 12 1 0 -2.333920 2.266365 -0.164631 13 1 0 -4.159071 0.646529 -0.628067 14 1 0 0.636416 1.648067 1.553636 15 16 0 1.905372 -0.271504 -0.473524 16 8 0 1.355066 1.327957 -0.371707 17 8 0 3.216428 -0.379521 0.159755 18 1 0 1.017111 -0.874664 1.738420 19 1 0 0.058960 2.719846 0.222600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422507 1.402035 0.000000 4 C 2.798592 2.433137 1.410689 0.000000 5 C 2.423670 2.805212 2.432211 1.398459 0.000000 6 C 1.399004 2.424954 2.801171 2.421394 1.397924 7 H 4.059582 2.670545 2.173222 3.432190 4.597683 8 H 1.089441 2.156670 3.409279 3.888029 3.409743 9 H 2.157477 1.088198 2.163815 3.421490 3.893399 10 C 3.792372 2.519309 1.481108 2.484338 3.772945 11 C 4.300568 3.792349 2.498151 1.503362 2.538358 12 H 3.409965 3.894605 3.421234 2.161353 1.089416 13 H 2.159729 3.410155 3.889840 3.407478 2.158012 14 H 4.844090 4.204680 2.881698 2.179798 3.258015 15 S 4.913144 3.843508 2.698308 3.050140 4.326280 16 O 4.924867 4.209066 2.899829 2.397054 3.514779 17 O 6.203983 5.025041 3.861846 4.241788 5.593740 18 H 4.424688 3.212358 2.154827 2.881868 4.195530 19 H 4.866556 4.616955 3.444992 2.195242 2.696486 6 7 8 9 10 6 C 0.000000 7 H 4.845213 0.000000 8 H 2.159513 4.750865 0.000000 9 H 3.410050 2.441303 2.482193 0.000000 10 C 4.281088 1.104205 4.672505 2.747479 0.000000 11 C 3.814124 3.916194 5.389889 4.660820 2.821050 12 H 2.158639 5.553668 4.307624 4.982788 4.643962 13 H 1.088701 5.915188 2.485979 4.306926 5.369550 14 H 4.467822 3.969892 5.915205 4.968119 2.888393 15 S 5.109941 2.432558 5.845265 4.185898 1.844354 16 O 4.646140 3.688357 5.975020 4.906324 2.725038 17 O 6.443018 2.993657 7.122421 5.215324 2.632344 18 H 4.819707 1.750706 5.312429 3.428662 1.108644 19 H 4.085227 5.000191 5.937646 5.570161 3.914377 11 12 13 14 15 11 C 0.000000 12 H 2.761991 0.000000 13 H 4.693109 2.483912 0.000000 14 H 1.106885 3.486779 5.362798 0.000000 15 S 2.716597 4.950534 6.135482 3.066656 0.000000 16 O 1.431225 3.812100 5.561994 2.079874 1.694544 17 O 3.599493 6.157296 7.488085 3.565175 1.459992 18 H 2.922606 4.971628 5.891278 2.557977 2.458761 19 H 1.108921 2.466063 4.776407 1.803836 3.583573 16 17 18 19 16 O 0.000000 17 O 2.581201 0.000000 18 H 3.068940 2.752152 0.000000 19 H 1.992598 4.424887 4.016997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454284 0.7051008 0.5791343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907818684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772616184685E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265190 0.000108512 0.000320800 2 6 -0.000203905 0.000022183 -0.000237013 3 6 -0.000042359 -0.000087105 -0.000442348 4 6 -0.000029727 -0.000067300 -0.000189488 5 6 -0.000093193 0.000023706 0.000306706 6 6 -0.000253145 0.000137225 0.000586955 7 1 -0.000014154 0.000004150 -0.000097791 8 1 -0.000025560 0.000017428 0.000047095 9 1 -0.000021506 0.000004227 -0.000039060 10 6 -0.000024655 -0.000295173 -0.000649497 11 6 0.000058361 -0.000114807 -0.000362597 12 1 -0.000002761 0.000000853 0.000042547 13 1 -0.000011884 0.000013454 0.000090740 14 1 0.000017785 -0.000009482 -0.000036758 15 16 0.001201386 0.000050755 0.000172923 16 8 -0.000136656 -0.000259278 -0.000729299 17 8 -0.000138748 0.000534596 0.001313771 18 1 -0.000018939 -0.000074670 -0.000069047 19 1 0.000004849 -0.000009275 -0.000028639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313771 RMS 0.000321219 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015803817 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 9.94944 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939004 -1.087422 -0.236457 2 6 0 -1.670888 -1.560599 0.108852 3 6 0 -0.630784 -0.654057 0.358843 4 6 0 -0.874981 0.732569 0.272991 5 6 0 -2.147187 1.197418 -0.075426 6 6 0 -3.177261 0.287885 -0.331688 7 1 0 0.876757 -2.203073 0.578504 8 1 0 -3.744799 -1.793170 -0.435138 9 1 0 -1.491530 -2.631448 0.181655 10 6 0 0.741528 -1.111514 0.677155 11 6 0 0.279411 1.668471 0.499657 12 1 0 -2.335225 2.267538 -0.154892 13 1 0 -4.165576 0.650864 -0.608679 14 1 0 0.640806 1.646045 1.545615 15 16 0 1.913229 -0.271168 -0.472772 16 8 0 1.352860 1.324367 -0.382315 17 8 0 3.215904 -0.371907 0.179278 18 1 0 1.014182 -0.890418 1.728991 19 1 0 0.060023 2.717795 0.215994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422823 1.402187 0.000000 4 C 2.798588 2.432905 1.410580 0.000000 5 C 2.423509 2.804902 2.432289 1.398566 0.000000 6 C 1.399036 2.424897 2.801542 2.421544 1.397846 7 H 4.058185 2.669052 2.172643 3.432188 4.597303 8 H 1.089431 2.156646 3.409557 3.888015 3.409600 9 H 2.157317 1.088204 2.163875 3.421270 3.893095 10 C 3.792306 2.518808 1.481158 2.485376 3.773887 11 C 4.300582 3.792530 2.498484 1.503300 2.537910 12 H 3.409832 3.894295 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890203 3.407644 2.158003 14 H 4.843827 4.206040 2.883719 2.179820 3.256062 15 S 4.926082 3.853156 2.703736 3.055775 4.336082 16 O 4.925251 4.208007 2.897986 2.396440 3.515768 17 O 6.210290 5.029780 3.861199 4.238395 5.593782 18 H 4.419217 3.206804 2.153853 2.884954 4.196336 19 H 4.866061 4.616512 3.444852 2.195132 2.695969 6 7 8 9 10 6 C 0.000000 7 H 4.844417 0.000000 8 H 2.159534 4.749133 0.000000 9 H 3.409943 2.439216 2.482008 0.000000 10 C 4.281704 1.104318 4.672150 2.746319 0.000000 11 C 3.813887 3.918149 5.389904 4.661187 2.823717 12 H 2.158543 5.553472 4.307526 4.982484 4.645073 13 H 1.088689 5.914345 2.486055 4.306823 5.370197 14 H 4.466150 3.975762 5.914821 4.970331 2.892836 15 S 5.123040 2.431401 5.859282 4.194232 1.844288 16 O 4.647457 3.686825 5.975614 4.904803 2.725751 17 O 6.447401 2.997359 7.130841 5.221635 2.630102 18 H 4.816948 1.750877 5.305311 3.421115 1.108865 19 H 4.084658 5.001340 5.937125 5.569820 3.916724 11 12 13 14 15 11 C 0.000000 12 H 2.761094 0.000000 13 H 4.692744 2.483896 0.000000 14 H 1.106860 3.483495 5.360287 0.000000 15 S 2.716096 4.959379 6.149836 3.060826 0.000000 16 O 1.431285 3.813564 5.563990 2.080244 1.693495 17 O 3.590095 6.155760 7.493543 3.545439 1.460233 18 H 2.932416 4.973955 5.888136 2.570346 2.457542 19 H 1.108907 2.465260 4.775770 1.803843 3.583667 16 17 18 19 16 O 0.000000 17 O 2.581407 0.000000 18 H 3.078569 2.741905 0.000000 19 H 1.992748 4.416694 4.027254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521813 0.7036698 0.5779766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615880751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774251628150E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 6 -0.000234615 0.000105154 0.000285262 2 6 -0.000184988 0.000022867 -0.000234579 3 6 -0.000036273 -0.000078766 -0.000409844 4 6 -0.000025347 -0.000061335 -0.000164773 5 6 -0.000080201 0.000024260 0.000309455 6 6 -0.000226646 0.000129306 0.000556417 7 1 -0.000013389 0.000005685 -0.000091710 8 1 -0.000022813 0.000016197 0.000041137 9 1 -0.000019849 0.000004836 -0.000038775 10 6 -0.000020030 -0.000279128 -0.000606705 11 6 0.000062559 -0.000108071 -0.000348230 12 1 -0.000001815 0.000000318 0.000043025 13 1 -0.000009145 0.000012135 0.000085923 14 1 0.000018646 -0.000008423 -0.000036438 15 16 0.001120103 0.000032430 0.000180577 16 8 -0.000142270 -0.000262993 -0.000715849 17 8 -0.000171230 0.000525055 0.001239335 18 1 -0.000017859 -0.000070615 -0.000066450 19 1 0.000005160 -0.000008912 -0.000027777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239335 RMS 0.000304180 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016695180 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 10.21862 # 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 6 0 -2.944043 -1.085276 -0.231007 2 6 0 -1.674014 -1.560426 0.104196 3 6 0 -0.631328 -0.655657 0.350680 4 6 0 -0.874924 0.731275 0.269933 5 6 0 -2.149006 1.198215 -0.069133 6 6 0 -3.181800 0.290532 -0.320533 7 1 0 0.873909 -2.208006 0.556593 8 1 0 -3.751808 -1.789763 -0.426081 9 1 0 -1.495195 -2.631666 0.172533 10 6 0 0.740683 -1.117009 0.664900 11 6 0 0.280768 1.666416 0.492662 12 1 0 -2.336431 2.268735 -0.144581 13 1 0 -4.171749 0.655200 -0.589303 14 1 0 0.645615 1.644188 1.537395 15 16 0 1.920912 -0.270947 -0.471940 16 8 0 1.350491 1.320554 -0.393267 17 8 0 3.214913 -0.364024 0.198794 18 1 0 1.011327 -0.906175 1.719588 19 1 0 0.061203 2.715742 0.209208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423134 1.402339 0.000000 4 C 2.798580 2.432675 1.410475 0.000000 5 C 2.423349 2.804597 2.432372 1.398672 0.000000 6 C 1.399068 2.424842 2.801911 2.421689 1.397767 7 H 4.056795 2.667570 2.172079 3.432196 4.596944 8 H 1.089422 2.156622 3.409831 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421052 3.892797 10 C 3.792210 2.518286 1.481214 2.486431 3.774834 11 C 4.300571 3.792702 2.498820 1.503237 2.537446 12 H 3.409699 3.893990 3.421217 2.161390 1.089418 13 H 2.159837 3.410077 3.890565 3.407804 2.157993 14 H 4.843848 4.207646 2.885856 2.179888 3.254187 15 S 4.938519 3.862406 2.708992 3.061295 4.345680 16 O 4.925177 4.206560 2.895941 2.395737 3.516605 17 O 6.215921 5.034077 3.860271 4.234562 5.593211 18 H 4.413824 3.201342 2.152901 2.888025 4.197104 19 H 4.865493 4.616017 3.444697 2.195023 2.695437 6 7 8 9 10 6 C 0.000000 7 H 4.843637 0.000000 8 H 2.159554 4.747402 0.000000 9 H 3.409838 2.437138 2.481822 0.000000 10 C 4.282303 1.104425 4.671756 2.745134 0.000000 11 C 3.813623 3.920083 5.389892 4.661549 2.826419 12 H 2.158447 5.553300 4.307428 4.982185 4.646198 13 H 1.088678 5.913518 2.486128 4.306719 5.370823 14 H 4.464682 3.981644 5.914777 4.972810 2.897326 15 S 5.135743 2.430287 5.872704 4.202157 1.844225 16 O 4.648429 3.685119 5.975667 4.902867 2.726407 17 O 6.451053 3.001432 7.138515 5.227620 2.627938 18 H 4.814199 1.751059 5.298308 3.413700 1.109084 19 H 4.084034 5.002445 5.936515 5.569424 3.919098 11 12 13 14 15 11 C 0.000000 12 H 2.760181 0.000000 13 H 4.692347 2.483881 0.000000 14 H 1.106831 3.480187 5.357980 0.000000 15 S 2.715494 4.968111 6.163769 3.054759 0.000000 16 O 1.431362 3.815008 5.565632 2.080635 1.692468 17 O 3.580259 6.153596 7.498180 3.525061 1.460475 18 H 2.942327 4.976209 5.884993 2.582884 2.456350 19 H 1.108891 2.464473 4.775074 1.803842 3.583684 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 3.088286 2.731765 0.000000 19 H 1.992935 4.408055 4.037606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586348 0.7023359 0.5769153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372906257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775799456434E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 6 -0.000208014 0.000101411 0.000255171 2 6 -0.000168659 0.000023299 -0.000229669 3 6 -0.000030987 -0.000071570 -0.000380286 4 6 -0.000021179 -0.000056213 -0.000144727 5 6 -0.000067906 0.000023799 0.000307486 6 6 -0.000202633 0.000121199 0.000526688 7 1 -0.000012653 0.000007224 -0.000086063 8 1 -0.000020379 0.000015113 0.000036178 9 1 -0.000018443 0.000005384 -0.000038057 10 6 -0.000015898 -0.000264170 -0.000567167 11 6 0.000065106 -0.000101533 -0.000334091 12 1 -0.000000866 -0.000000271 0.000042836 13 1 -0.000006629 0.000010841 0.000081285 14 1 0.000018925 -0.000007368 -0.000035890 15 16 0.001043435 0.000018438 0.000187009 16 8 -0.000142433 -0.000263118 -0.000694220 17 8 -0.000199197 0.000512938 0.001164699 18 1 -0.000016930 -0.000066839 -0.000064161 19 1 0.000005339 -0.000008564 -0.000027021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164699 RMS 0.000287538 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017695839 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 10.48781 # 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 6 0 -2.948821 -1.083115 -0.225835 2 6 0 -1.676994 -1.560222 0.099393 3 6 0 -0.631815 -0.657225 0.342652 4 6 0 -0.874789 0.730006 0.267082 5 6 0 -2.150693 1.199027 -0.062562 6 6 0 -3.186100 0.293184 -0.309365 7 1 0 0.871074 -2.212848 0.534756 8 1 0 -3.758455 -1.786348 -0.417612 9 1 0 -1.498718 -2.631843 0.163111 10 6 0 0.739872 -1.122509 0.652757 11 6 0 0.282240 1.664394 0.485573 12 1 0 -2.337518 2.269940 -0.133800 13 1 0 -4.177612 0.659525 -0.569929 14 1 0 0.650745 1.642513 1.528997 15 16 0 1.928430 -0.270820 -0.471030 16 8 0 1.348021 1.316552 -0.404465 17 8 0 3.213466 -0.355893 0.218276 18 1 0 1.008527 -0.921973 1.710187 19 1 0 0.062479 2.713683 0.202212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423443 1.402490 0.000000 4 C 2.798568 2.432446 1.410374 0.000000 5 C 2.423188 2.804296 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802280 2.421830 1.397688 7 H 4.055415 2.666104 2.171530 3.432211 4.596602 8 H 1.089413 2.156596 3.410102 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420837 3.892501 10 C 3.792089 2.517746 1.481277 2.487506 3.775788 11 C 4.300542 3.792872 2.499167 1.503175 2.536963 12 H 3.409567 3.893689 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890927 3.407961 2.157982 14 H 4.844106 4.209471 2.888108 2.179990 3.252352 15 S 4.950508 3.871308 2.714082 3.066676 4.355060 16 O 4.924750 4.204809 2.893740 2.394974 3.517344 17 O 6.220922 5.037970 3.859075 4.230294 5.592034 18 H 4.408487 3.195942 2.151968 2.891101 4.197851 19 H 4.864856 4.615474 3.444530 2.194916 2.694887 6 7 8 9 10 6 C 0.000000 7 H 4.842870 0.000000 8 H 2.159573 4.745676 0.000000 9 H 3.409732 2.435075 2.481635 0.000000 10 C 4.282887 1.104525 4.671329 2.743926 0.000000 11 C 3.813335 3.922008 5.389858 4.661914 2.829171 12 H 2.158352 5.553144 4.307329 4.981889 4.647334 13 H 1.088667 5.912705 2.486199 4.306615 5.371430 14 H 4.463367 3.987589 5.915016 4.975535 2.901911 15 S 5.148073 2.429214 5.885604 4.209740 1.844164 16 O 4.649149 3.683243 5.975304 4.900601 2.727010 17 O 6.454003 3.005868 7.145504 5.233323 2.625860 18 H 4.811454 1.751254 5.291388 3.406373 1.109301 19 H 4.083355 5.003510 5.935822 5.568978 3.921507 11 12 13 14 15 11 C 0.000000 12 H 2.759246 0.000000 13 H 4.691921 2.483867 0.000000 14 H 1.106801 3.476820 5.355819 0.000000 15 S 2.714791 4.976696 6.177304 3.048513 0.000000 16 O 1.431452 3.816465 5.567018 2.081039 1.691465 17 O 3.570027 6.150803 7.502025 3.504162 1.460718 18 H 2.952367 4.978415 5.881846 2.595655 2.455185 19 H 1.108871 2.463695 4.774321 1.803836 3.583614 16 17 18 19 16 O 0.000000 17 O 2.581620 0.000000 18 H 3.098065 2.721764 0.000000 19 H 1.993151 4.399008 4.048085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647958 0.7010909 0.5759418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173324113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777261512982E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 6 -0.000184698 0.000097235 0.000229786 2 6 -0.000154497 0.000023517 -0.000222556 3 6 -0.000026397 -0.000065282 -0.000353193 4 6 -0.000017373 -0.000051746 -0.000128612 5 6 -0.000056378 0.000022496 0.000301423 6 6 -0.000180802 0.000112950 0.000497545 7 1 -0.000011941 0.000008822 -0.000080784 8 1 -0.000018196 0.000014135 0.000032074 9 1 -0.000017241 0.000005864 -0.000036955 10 6 -0.000012166 -0.000250012 -0.000530435 11 6 0.000066118 -0.000095103 -0.000319940 12 1 0.000000059 -0.000000885 0.000042061 13 1 -0.000004300 0.000009566 0.000076784 14 1 0.000018722 -0.000006330 -0.000035095 15 16 0.000970936 0.000008310 0.000192274 16 8 -0.000138148 -0.000259891 -0.000665910 17 8 -0.000222959 0.000497864 0.001090034 18 1 -0.000016130 -0.000063293 -0.000062184 19 1 0.000005393 -0.000008219 -0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090034 RMS 0.000271150 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018835930 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 10.75700 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953376 -1.080945 -0.220880 2 6 0 -1.679853 -1.559991 0.094475 3 6 0 -0.632249 -0.658768 0.334729 4 6 0 -0.874573 0.728751 0.264385 5 6 0 -2.152243 1.199840 -0.055770 6 6 0 -3.190179 0.295830 -0.298179 7 1 0 0.868251 -2.217603 0.512925 8 1 0 -3.764797 -1.782927 -0.409606 9 1 0 -1.502134 -2.631982 0.153455 10 6 0 0.739092 -1.128024 0.640689 11 6 0 0.283806 1.662407 0.478386 12 1 0 -2.338469 2.271140 -0.122647 13 1 0 -4.183186 0.663829 -0.550544 14 1 0 0.656105 1.641033 1.520441 15 16 0 1.935794 -0.270765 -0.470042 16 8 0 1.345508 1.312392 -0.415827 17 8 0 3.211573 -0.347542 0.237705 18 1 0 1.005768 -0.937853 1.700759 19 1 0 0.063832 2.711617 0.194981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423750 1.402640 0.000000 4 C 2.798554 2.432219 1.410277 0.000000 5 C 2.423026 2.803996 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802649 2.421969 1.397608 7 H 4.054046 2.664655 2.170994 3.432231 4.596271 8 H 1.089404 2.156569 3.410371 3.887955 3.409169 9 H 2.156837 1.088222 2.164055 3.420624 3.892207 10 C 3.791944 2.517189 1.481347 2.488601 3.776748 11 C 4.300500 3.793045 2.499529 1.503113 2.536459 12 H 3.409433 3.893389 3.421220 2.161423 1.089420 13 H 2.159941 3.410000 3.891289 3.408114 2.157971 14 H 4.844555 4.211488 2.890477 2.180117 3.250525 15 S 4.962102 3.879908 2.719015 3.071901 4.364212 16 O 4.924071 4.202833 2.891423 2.394177 3.518035 17 O 6.225333 5.041487 3.857621 4.225601 5.590262 18 H 4.403180 3.190574 2.151052 2.894204 4.198590 19 H 4.864156 4.614886 3.444351 2.194807 2.694315 6 7 8 9 10 6 C 0.000000 7 H 4.842116 0.000000 8 H 2.159591 4.743958 0.000000 9 H 3.409627 2.433033 2.481447 0.000000 10 C 4.283458 1.104621 4.670872 2.742696 0.000000 11 C 3.813025 3.923932 5.389809 4.662289 2.831983 12 H 2.158256 5.553000 4.307228 4.981595 4.648481 13 H 1.088656 5.911905 2.486268 4.306510 5.372020 14 H 4.462158 3.993641 5.915485 4.978484 2.906635 15 S 5.160055 2.428178 5.898053 4.217041 1.844101 16 O 4.649699 3.681198 5.974635 4.898085 2.727562 17 O 6.456278 3.010653 7.151858 5.238778 2.623872 18 H 4.808711 1.751462 5.284514 3.399087 1.109517 19 H 4.082624 5.004536 5.935053 5.568485 3.923961 11 12 13 14 15 11 C 0.000000 12 H 2.758283 0.000000 13 H 4.691467 2.483852 0.000000 14 H 1.106771 3.473363 5.353750 0.000000 15 S 2.713989 4.985107 6.190465 3.042137 0.000000 16 O 1.431551 3.817963 5.568235 2.081446 1.690492 17 O 3.559444 6.147383 7.505109 3.482852 1.460962 18 H 2.962562 4.980598 5.878689 2.608722 2.454043 19 H 1.108850 2.462917 4.773510 1.803824 3.583449 16 17 18 19 16 O 0.000000 17 O 2.581604 0.000000 18 H 3.107886 2.711930 0.000000 19 H 1.993392 4.389596 4.058724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706702 0.6999271 0.5750479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011774432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778638858536E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164089 0.000092632 0.000208359 2 6 -0.000142106 0.000023558 -0.000213525 3 6 -0.000022422 -0.000059723 -0.000328114 4 6 -0.000014045 -0.000047761 -0.000115729 5 6 -0.000045649 0.000020527 0.000291873 6 6 -0.000160890 0.000104597 0.000468804 7 1 -0.000011249 0.000010519 -0.000075798 8 1 -0.000016214 0.000013227 0.000028690 9 1 -0.000016197 0.000006273 -0.000035520 10 6 -0.000008745 -0.000236414 -0.000496054 11 6 0.000065756 -0.000088728 -0.000305583 12 1 0.000000943 -0.000001500 0.000040784 13 1 -0.000002132 0.000008310 0.000072381 14 1 0.000018125 -0.000005322 -0.000034049 15 16 0.000902172 0.000001493 0.000196442 16 8 -0.000130364 -0.000253618 -0.000632306 17 8 -0.000242790 0.000479724 0.001015471 18 1 -0.000015439 -0.000059926 -0.000060511 19 1 0.000005334 -0.000007868 -0.000025616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015471 RMS 0.000254924 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020150262 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 11.02619 # 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 6 0 -2.957739 -1.078770 -0.216084 2 6 0 -1.682613 -1.559738 0.089475 3 6 0 -0.632633 -0.660295 0.326884 4 6 0 -0.874273 0.727504 0.261793 5 6 0 -2.153654 1.200644 -0.048811 6 6 0 -3.194054 0.298463 -0.286971 7 1 0 0.865438 -2.222275 0.491029 8 1 0 -3.770886 -1.779505 -0.401947 9 1 0 -1.505472 -2.632085 0.143627 10 6 0 0.738340 -1.133563 0.628658 11 6 0 0.285449 1.660457 0.471096 12 1 0 -2.339275 2.272320 -0.111207 13 1 0 -4.188488 0.668103 -0.531134 14 1 0 0.661612 1.639760 1.511746 15 16 0 1.943014 -0.270763 -0.468977 16 8 0 1.343003 1.308107 -0.427277 17 8 0 3.209242 -0.339001 0.257066 18 1 0 1.003037 -0.953855 1.691270 19 1 0 0.065242 2.709543 0.187497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424057 1.402790 0.000000 4 C 2.798539 2.431992 1.410182 0.000000 5 C 2.422863 2.803696 2.432642 1.398982 0.000000 6 C 1.399157 2.424680 2.803018 2.422107 1.397528 7 H 4.052689 2.663225 2.170470 3.432250 4.595946 8 H 1.089396 2.156543 3.410639 3.887932 3.409023 9 H 2.156678 1.088228 2.164114 3.420412 3.891913 10 C 3.791779 2.516616 1.481424 2.489715 3.777713 11 C 4.300448 3.793226 2.499913 1.503052 2.535933 12 H 3.409297 3.893090 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891651 3.408267 2.157959 14 H 4.845153 4.213672 2.892961 2.180261 3.248674 15 S 4.973350 3.888251 2.723800 3.076958 4.373130 16 O 4.923227 4.200705 2.889031 2.393372 3.518720 17 O 6.229188 5.044654 3.855919 4.220492 5.587908 18 H 4.397880 3.185209 2.150149 2.897355 4.199338 19 H 4.863395 4.614257 3.444164 2.194695 2.693718 6 7 8 9 10 6 C 0.000000 7 H 4.841371 0.000000 8 H 2.159608 4.742251 0.000000 9 H 3.409521 2.431018 2.481258 0.000000 10 C 4.284016 1.104712 4.670386 2.741445 0.000000 11 C 3.812694 3.925862 5.389750 4.662677 2.834869 12 H 2.158160 5.552860 4.307125 4.981301 4.649640 13 H 1.088646 5.911114 2.486336 4.306405 5.372593 14 H 4.461011 3.999840 5.916133 4.981633 2.911538 15 S 5.171712 2.427175 5.910114 4.224119 1.844035 16 O 4.650155 3.678988 5.973763 4.895391 2.728070 17 O 6.457905 3.015772 7.157621 5.244010 2.621978 18 H 4.805966 1.751686 5.277650 3.391795 1.109731 19 H 4.081842 5.005524 5.934212 5.567950 3.926467 11 12 13 14 15 11 C 0.000000 12 H 2.757287 0.000000 13 H 4.690986 2.483836 0.000000 14 H 1.106742 3.469789 5.351724 0.000000 15 S 2.713092 4.993322 6.203278 3.035680 0.000000 16 O 1.431658 3.819525 5.569361 2.081849 1.689551 17 O 3.548550 6.143343 7.507459 3.461233 1.461208 18 H 2.972941 4.982788 5.875522 2.622143 2.452924 19 H 1.108829 2.462131 4.772644 1.803810 3.583184 16 17 18 19 16 O 0.000000 17 O 2.581499 0.000000 18 H 3.117737 2.702282 0.000000 19 H 1.993650 4.379862 4.069554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762622 0.6988377 0.5742257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883251585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779932046671E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145656 0.000087602 0.000190210 2 6 -0.000131182 0.000023441 -0.000202860 3 6 -0.000018973 -0.000054713 -0.000304642 4 6 -0.000011235 -0.000044131 -0.000105426 5 6 -0.000035764 0.000018053 0.000279408 6 6 -0.000142657 0.000096216 0.000440291 7 1 -0.000010574 0.000012343 -0.000071032 8 1 -0.000014392 0.000012363 0.000025892 9 1 -0.000015276 0.000006609 -0.000033805 10 6 -0.000005583 -0.000223180 -0.000463565 11 6 0.000064192 -0.000082386 -0.000290858 12 1 0.000001768 -0.000002096 0.000039095 13 1 -0.000000101 0.000007072 0.000068042 14 1 0.000017223 -0.000004355 -0.000032768 15 16 0.000836699 -0.000002572 0.000199540 16 8 -0.000119952 -0.000244655 -0.000594672 17 8 -0.000258873 0.000458591 0.000941159 18 1 -0.000014837 -0.000056690 -0.000059127 19 1 0.000005175 -0.000007510 -0.000024880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941159 RMS 0.000238804 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021674701 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 11.29538 # 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 6 0 -2.961937 -1.076597 -0.211393 2 6 0 -1.685294 -1.559467 0.084423 3 6 0 -0.632973 -0.661810 0.319093 4 6 0 -0.873890 0.726258 0.259261 5 6 0 -2.154925 1.201430 -0.041731 6 6 0 -3.197737 0.301073 -0.275737 7 1 0 0.862634 -2.226866 0.468998 8 1 0 -3.776763 -1.776087 -0.394528 9 1 0 -1.508759 -2.632156 0.133683 10 6 0 0.737612 -1.139134 0.616624 11 6 0 0.287154 1.658548 0.463700 12 1 0 -2.339925 2.273471 -0.099561 13 1 0 -4.193537 0.672337 -0.511688 14 1 0 0.667196 1.638702 1.502928 15 16 0 1.950102 -0.270795 -0.467836 16 8 0 1.340547 1.303727 -0.438755 17 8 0 3.206483 -0.330301 0.276353 18 1 0 1.000322 -0.970019 1.681688 19 1 0 0.066692 2.707461 0.179743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424363 1.402939 0.000000 4 C 2.798525 2.431766 1.410090 0.000000 5 C 2.422697 2.803394 2.432735 1.399084 0.000000 6 C 1.399185 2.424625 2.803388 2.422245 1.397447 7 H 4.051345 2.661815 2.169956 3.432266 4.595620 8 H 1.089388 2.156516 3.410907 3.887910 3.408875 9 H 2.156517 1.088234 2.164172 3.420201 3.891617 10 C 3.791594 2.516027 1.481508 2.490851 3.778683 11 C 4.300391 3.793418 2.500321 1.502991 2.535383 12 H 3.409159 3.892789 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892013 3.408420 2.157947 14 H 4.845860 4.216000 2.895559 2.180415 3.246775 15 S 4.984296 3.896379 2.728448 3.081836 4.381811 16 O 4.922296 4.198488 2.886598 2.392577 3.519435 17 O 6.232516 5.047491 3.853978 4.214980 5.584987 18 H 4.392563 3.179817 2.149258 2.900573 4.200113 19 H 4.862579 4.613590 3.443971 2.194580 2.693095 6 7 8 9 10 6 C 0.000000 7 H 4.840632 0.000000 8 H 2.159624 4.740557 0.000000 9 H 3.409414 2.429033 2.481069 0.000000 10 C 4.284563 1.104800 4.669874 2.740169 0.000000 11 C 3.812345 3.927804 5.389684 4.663084 2.837838 12 H 2.158062 5.552718 4.307021 4.981006 4.650810 13 H 1.088635 5.910329 2.486404 4.306299 5.373151 14 H 4.459889 4.006223 5.916916 4.984962 2.916654 15 S 5.183067 2.426203 5.921846 4.231025 1.843963 16 O 4.650582 3.676615 5.972777 4.892586 2.728539 17 O 6.458907 3.021208 7.162828 5.249038 2.620176 18 H 4.803217 1.751924 5.270764 3.384451 1.109945 19 H 4.081012 5.006473 5.933307 5.567376 3.929032 11 12 13 14 15 11 C 0.000000 12 H 2.756254 0.000000 13 H 4.690478 2.483819 0.000000 14 H 1.106716 3.466076 5.349698 0.000000 15 S 2.712106 5.001325 6.215764 3.029181 0.000000 16 O 1.431768 3.821169 5.570463 2.082244 1.688645 17 O 3.537386 6.138695 7.509100 3.439395 1.461455 18 H 2.983532 4.985010 5.872342 2.635973 2.451825 19 H 1.108808 2.461334 4.771725 1.803793 3.582820 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 3.127611 2.692834 0.000000 19 H 1.993920 4.369853 4.080608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815741 0.6978163 0.5734685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783173472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781141347509E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129006 0.000082200 0.000174674 2 6 -0.000121399 0.000023195 -0.000190863 3 6 -0.000015980 -0.000050142 -0.000282422 4 6 -0.000009009 -0.000040733 -0.000097122 5 6 -0.000026699 0.000015228 0.000264592 6 6 -0.000125908 0.000087846 0.000411880 7 1 -0.000009916 0.000014313 -0.000066418 8 1 -0.000012697 0.000011523 0.000023574 9 1 -0.000014448 0.000006873 -0.000031853 10 6 -0.000002639 -0.000210163 -0.000432531 11 6 0.000061618 -0.000076073 -0.000275649 12 1 0.000002523 -0.000002659 0.000037061 13 1 0.000001804 0.000005857 0.000063746 14 1 0.000016093 -0.000003441 -0.000031273 15 16 0.000774120 -0.000004418 0.000201571 16 8 -0.000107720 -0.000233394 -0.000554129 17 8 -0.000271366 0.000434670 0.000867251 18 1 -0.000014306 -0.000053540 -0.000058012 19 1 0.000004934 -0.000007144 -0.000024076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867251 RMS 0.000222771 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023456314 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 11.56458 # 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 6 0 -2.965993 -1.074432 -0.206760 2 6 0 -1.687911 -1.559181 0.079344 3 6 0 -0.633271 -0.663317 0.311333 4 6 0 -0.873424 0.725009 0.256750 5 6 0 -2.156059 1.202190 -0.034571 6 6 0 -3.201242 0.303653 -0.264473 7 1 0 0.859839 -2.231372 0.446767 8 1 0 -3.782464 -1.772678 -0.387250 9 1 0 -1.512015 -2.632197 0.123676 10 6 0 0.736907 -1.144744 0.604552 11 6 0 0.288904 1.656682 0.456195 12 1 0 -2.340415 2.274582 -0.087778 13 1 0 -4.198346 0.676521 -0.492197 14 1 0 0.672795 1.637866 1.494003 15 16 0 1.957070 -0.270842 -0.466619 16 8 0 1.338179 1.299280 -0.450208 17 8 0 3.203302 -0.321474 0.295559 18 1 0 0.997615 -0.986384 1.671979 19 1 0 0.068162 2.705372 0.171711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424671 1.403089 0.000000 4 C 2.798513 2.431540 1.410000 0.000000 5 C 2.422529 2.803089 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803758 2.422386 1.397366 7 H 4.050012 2.660427 2.169451 3.432273 4.595288 8 H 1.089380 2.156488 3.411175 3.887890 3.408726 9 H 2.156357 1.088240 2.164231 3.419991 3.891318 10 C 3.791390 2.515421 1.481600 2.492009 3.779659 11 C 4.300332 3.793626 2.500758 1.502931 2.534809 12 H 3.409017 3.892484 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892375 3.408574 2.157935 14 H 4.846642 4.218448 2.898269 2.180573 3.244806 15 S 4.994981 3.904328 2.732967 3.086531 4.390252 16 O 4.921349 4.196242 2.884154 2.391812 3.520210 17 O 6.235341 5.050013 3.851805 4.209077 5.581513 18 H 4.387209 3.174371 2.148376 2.903881 4.200931 19 H 4.861713 4.612888 3.443772 2.194460 2.692446 6 7 8 9 10 6 C 0.000000 7 H 4.839896 0.000000 8 H 2.159640 4.738877 0.000000 9 H 3.409306 2.427084 2.480879 0.000000 10 C 4.285099 1.104884 4.669334 2.738869 0.000000 11 C 3.811978 3.929761 5.389615 4.663514 2.840899 12 H 2.157963 5.552566 4.306913 4.980707 4.651991 13 H 1.088625 5.909545 2.486473 4.306192 5.373693 14 H 4.458758 4.012816 5.917791 4.988449 2.922012 15 S 5.194140 2.425256 5.933301 4.237805 1.843884 16 O 4.651034 3.674082 5.971756 4.889730 2.728975 17 O 6.459304 3.026945 7.167507 5.253874 2.618465 18 H 4.800463 1.752177 5.263823 3.377008 1.110157 19 H 4.080136 5.007380 5.932342 5.566768 3.931662 11 12 13 14 15 11 C 0.000000 12 H 2.755182 0.000000 13 H 4.689944 2.483800 0.000000 14 H 1.106694 3.462206 5.347634 0.000000 15 S 2.711035 5.009100 6.227944 3.022675 0.000000 16 O 1.431879 3.822907 5.571597 2.082626 1.687774 17 O 3.525992 6.133454 7.510056 3.417418 1.461702 18 H 2.994361 4.987292 5.869149 2.650259 2.450746 19 H 1.108787 2.460520 4.770754 1.803775 3.582358 16 17 18 19 16 O 0.000000 17 O 2.581027 0.000000 18 H 3.137502 2.683597 0.000000 19 H 1.994196 4.359615 4.091912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866063 0.6968578 0.5727698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707419749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782266920779E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113779 0.000076463 0.000161163 2 6 -0.000112533 0.000022843 -0.000177802 3 6 -0.000013371 -0.000045896 -0.000261147 4 6 -0.000007365 -0.000037486 -0.000090275 5 6 -0.000018480 0.000012185 0.000247919 6 6 -0.000110468 0.000079571 0.000383499 7 1 -0.000009272 0.000016439 -0.000061893 8 1 -0.000011095 0.000010699 0.000021627 9 1 -0.000013684 0.000007068 -0.000029721 10 6 0.000000139 -0.000197240 -0.000402584 11 6 0.000058224 -0.000069803 -0.000259893 12 1 0.000003199 -0.000003177 0.000034756 13 1 0.000003594 0.000004669 0.000059467 14 1 0.000014801 -0.000002591 -0.000029597 15 16 0.000714116 -0.000004572 0.000202603 16 8 -0.000094368 -0.000220244 -0.000511675 17 8 -0.000280454 0.000408278 0.000793875 18 1 -0.000013833 -0.000050434 -0.000057142 19 1 0.000004629 -0.000006771 -0.000023180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793875 RMS 0.000206829 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025558371 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 11.83378 # 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 6 0 -2.969928 -1.072279 -0.202141 2 6 0 -1.690478 -1.558885 0.074265 3 6 0 -0.633532 -0.664818 0.303585 4 6 0 -0.872877 0.723752 0.254228 5 6 0 -2.157054 1.202917 -0.027368 6 6 0 -3.204579 0.306197 -0.253176 7 1 0 0.857050 -2.235791 0.424270 8 1 0 -3.788019 -1.769283 -0.380027 9 1 0 -1.515257 -2.632210 0.113656 10 6 0 0.736221 -1.150397 0.592407 11 6 0 0.290687 1.654864 0.448580 12 1 0 -2.340740 2.275647 -0.075922 13 1 0 -4.202925 0.680649 -0.472655 14 1 0 0.678356 1.637258 1.484985 15 16 0 1.963926 -0.270891 -0.465325 16 8 0 1.335929 1.294795 -0.461593 17 8 0 3.199705 -0.312554 0.314683 18 1 0 0.994907 -1.002984 1.662111 19 1 0 0.069637 2.703278 0.163392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424980 1.403239 0.000000 4 C 2.798504 2.431315 1.409911 0.000000 5 C 2.422359 2.802779 2.432917 1.399288 0.000000 6 C 1.399236 2.424510 2.804128 2.422529 1.397285 7 H 4.048692 2.659061 2.168952 3.432266 4.594944 8 H 1.089372 2.156462 3.411445 3.887873 3.408575 9 H 2.156196 1.088247 2.164288 3.419780 3.891014 10 C 3.791167 2.514796 1.481698 2.493190 3.780641 11 C 4.300274 3.793852 2.501226 1.502872 2.534210 12 H 3.408873 3.892176 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892736 3.408730 2.157923 14 H 4.847469 4.220999 2.901088 2.180729 3.242748 15 S 5.005437 3.912129 2.737369 3.091039 4.398453 16 O 4.920443 4.194017 2.881729 2.391090 3.521069 17 O 6.237681 5.052231 3.849405 4.202798 5.577502 18 H 4.381798 3.168845 2.147502 2.907296 4.201809 19 H 4.860802 4.612156 3.443569 2.194335 2.691770 6 7 8 9 10 6 C 0.000000 7 H 4.839159 0.000000 8 H 2.159655 4.737213 0.000000 9 H 3.409195 2.425174 2.480688 0.000000 10 C 4.285625 1.104965 4.668768 2.737540 0.000000 11 C 3.811595 3.931737 5.389547 4.663970 2.844060 12 H 2.157863 5.552398 4.306803 4.980404 4.653185 13 H 1.088614 5.908760 2.486542 4.306084 5.374221 14 H 4.457590 4.019646 5.918724 4.992078 2.927638 15 S 5.204948 2.424332 5.944521 4.244498 1.843798 16 O 4.651557 3.671391 5.970768 4.886875 2.729383 17 O 6.459116 3.032966 7.171678 5.258525 2.616843 18 H 4.797704 1.752446 5.256798 3.369424 1.110368 19 H 4.079218 5.008240 5.931325 5.566129 3.934361 11 12 13 14 15 11 C 0.000000 12 H 2.754067 0.000000 13 H 4.689384 2.483777 0.000000 14 H 1.106676 3.458166 5.345499 0.000000 15 S 2.709886 5.016636 6.239834 3.016195 0.000000 16 O 1.431990 3.824749 5.572809 2.082990 1.686940 17 O 3.514406 6.127633 7.510346 3.395376 1.461951 18 H 3.005452 4.989661 5.865945 2.665043 2.449683 19 H 1.108768 2.459686 4.769735 1.803758 3.581800 16 17 18 19 16 O 0.000000 17 O 2.580666 0.000000 18 H 3.147412 2.674582 0.000000 19 H 1.994473 4.349190 4.103493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913573 0.6959576 0.5721245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652359113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783308944128E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099730 0.000070482 0.000149164 2 6 -0.000104331 0.000022416 -0.000163949 3 6 -0.000011091 -0.000041936 -0.000240553 4 6 -0.000006300 -0.000034306 -0.000084457 5 6 -0.000011087 0.000009046 0.000229890 6 6 -0.000096209 0.000071423 0.000355086 7 1 -0.000008638 0.000018727 -0.000057397 8 1 -0.000009565 0.000009882 0.000019957 9 1 -0.000012963 0.000007197 -0.000027454 10 6 0.000002773 -0.000184316 -0.000373395 11 6 0.000054198 -0.000063604 -0.000243571 12 1 0.000003792 -0.000003642 0.000032245 13 1 0.000005279 0.000003516 0.000055188 14 1 0.000013404 -0.000001815 -0.000027773 15 16 0.000656369 -0.000003529 0.000202634 16 8 -0.000080522 -0.000205600 -0.000468152 17 8 -0.000286249 0.000379797 0.000721207 18 1 -0.000013407 -0.000047346 -0.000056495 19 1 0.000004276 -0.000006394 -0.000022176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721207 RMS 0.000191001 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028061461 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.10297 # 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 6 0 -2.973755 -1.070145 -0.197498 2 6 0 -1.693006 -1.558581 0.069210 3 6 0 -0.633759 -0.666316 0.295835 4 6 0 -0.872250 0.722486 0.251666 5 6 0 -2.157914 1.203606 -0.020154 6 6 0 -3.207756 0.308697 -0.241844 7 1 0 0.854267 -2.240113 0.401451 8 1 0 -3.793451 -1.765909 -0.372783 9 1 0 -1.518499 -2.632199 0.103667 10 6 0 0.735553 -1.156096 0.580158 11 6 0 0.292490 1.653097 0.440856 12 1 0 -2.340898 2.276659 -0.064049 13 1 0 -4.207286 0.684712 -0.453059 14 1 0 0.683834 1.636881 1.475888 15 16 0 1.970679 -0.270926 -0.463956 16 8 0 1.333823 1.290296 -0.472875 17 8 0 3.195697 -0.303573 0.333722 18 1 0 0.992195 -1.019852 1.652052 19 1 0 0.071102 2.701180 0.154786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425291 1.403389 0.000000 4 C 2.798499 2.431090 1.409822 0.000000 5 C 2.422187 2.802464 2.433003 1.399391 0.000000 6 C 1.399260 2.424449 2.804498 2.422677 1.397203 7 H 4.047384 2.657719 2.168459 3.432243 4.594582 8 H 1.089364 2.156435 3.411717 3.887861 3.408423 9 H 2.156034 1.088254 2.164346 3.419570 3.890705 10 C 3.790923 2.514152 1.481803 2.494395 3.781629 11 C 4.300221 3.794100 2.501728 1.502814 2.533586 12 H 3.408726 3.891862 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893098 3.408889 2.157911 14 H 4.848316 4.223635 2.904013 2.180879 3.240587 15 S 5.015693 3.919810 2.741662 3.095356 4.406414 16 O 4.919628 4.191856 2.879344 2.390424 3.522031 17 O 6.239548 5.054150 3.846784 4.196156 5.572968 18 H 4.376314 3.163214 2.146634 2.910838 4.202764 19 H 4.859851 4.611395 3.443363 2.194203 2.691068 6 7 8 9 10 6 C 0.000000 7 H 4.838419 0.000000 8 H 2.159670 4.735566 0.000000 9 H 3.409082 2.423309 2.480498 0.000000 10 C 4.286140 1.105044 4.668174 2.736179 0.000000 11 C 3.811196 3.933730 5.389483 4.664456 2.847328 12 H 2.157760 5.552207 4.306691 4.980096 4.654391 13 H 1.088604 5.907969 2.486614 4.305975 5.374734 14 H 4.456361 4.026729 5.919683 4.995829 2.933552 15 S 5.215504 2.423428 5.955542 4.251137 1.843702 16 O 4.652188 3.668543 5.969870 4.884067 2.729769 17 O 6.458356 3.039254 7.175358 5.262990 2.615308 18 H 4.794943 1.752731 5.249663 3.361659 1.110578 19 H 4.078259 5.009049 5.930260 5.565463 3.937133 11 12 13 14 15 11 C 0.000000 12 H 2.752906 0.000000 13 H 4.688799 2.483752 0.000000 14 H 1.106663 3.453944 5.343268 0.000000 15 S 2.708665 5.023924 6.251448 3.009766 0.000000 16 O 1.432098 3.826699 5.574137 2.083335 1.686143 17 O 3.502662 6.121250 7.509985 3.373330 1.462199 18 H 3.016826 4.992143 5.862732 2.680364 2.448635 19 H 1.108750 2.458831 4.768670 1.803742 3.581152 16 17 18 19 16 O 0.000000 17 O 2.580231 0.000000 18 H 3.157342 2.665796 0.000000 19 H 1.994747 4.338624 4.115374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958239 0.6951119 0.5715279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614837545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784267703456E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086601 0.000064293 0.000138209 2 6 -0.000096681 0.000021916 -0.000149576 3 6 -0.000009096 -0.000038154 -0.000220470 4 6 -0.000005770 -0.000031174 -0.000079264 5 6 -0.000004544 0.000005896 0.000210912 6 6 -0.000082997 0.000063520 0.000326639 7 1 -0.000008023 0.000021173 -0.000052886 8 1 -0.000008094 0.000009070 0.000018489 9 1 -0.000012268 0.000007264 -0.000025088 10 6 0.000005324 -0.000171380 -0.000344671 11 6 0.000049681 -0.000057497 -0.000226663 12 1 0.000004293 -0.000004048 0.000029581 13 1 0.000006852 0.000002402 0.000050915 14 1 0.000011960 -0.000001117 -0.000025832 15 16 0.000600692 -0.000001669 0.000201757 16 8 -0.000066680 -0.000189899 -0.000424318 17 8 -0.000288927 0.000349651 0.000649365 18 1 -0.000013018 -0.000044228 -0.000056042 19 1 0.000003895 -0.000006018 -0.000021058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649365 RMS 0.000175326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031069410 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.37217 # 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 6 0 -2.977486 -1.068035 -0.192797 2 6 0 -1.695503 -1.558273 0.064199 3 6 0 -0.633954 -0.667810 0.288070 4 6 0 -0.871546 0.721209 0.249042 5 6 0 -2.158640 1.204252 -0.012960 6 6 0 -3.210779 0.311149 -0.230479 7 1 0 0.851490 -2.244330 0.378254 8 1 0 -3.798776 -1.762564 -0.365453 9 1 0 -1.521751 -2.632167 0.093749 10 6 0 0.734902 -1.161842 0.567778 11 6 0 0.294303 1.651385 0.433025 12 1 0 -2.340889 2.277613 -0.052210 13 1 0 -4.211432 0.688703 -0.433411 14 1 0 0.689194 1.636738 1.466724 15 16 0 1.977336 -0.270937 -0.462511 16 8 0 1.331882 1.285806 -0.484026 17 8 0 3.191281 -0.294562 0.352676 18 1 0 0.989474 -1.037017 1.641771 19 1 0 0.072542 2.699082 0.145892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425605 1.403541 0.000000 4 C 2.798500 2.430866 1.409734 0.000000 5 C 2.422012 2.802141 2.433086 1.399495 0.000000 6 C 1.399283 2.424383 2.804868 2.422829 1.397121 7 H 4.046088 2.656403 2.167969 3.432197 4.594198 8 H 1.089357 2.156408 3.411991 3.887854 3.408269 9 H 2.155872 1.088261 2.164403 3.419359 3.890389 10 C 3.790660 2.513487 1.481914 2.495626 3.782624 11 C 4.300175 3.794373 2.502267 1.502758 2.532935 12 H 3.408575 3.891542 3.421248 2.161507 1.089430 13 H 2.160242 3.409753 3.893458 3.409052 2.157898 14 H 4.849160 4.226340 2.907041 2.181021 3.238312 15 S 5.025770 3.927391 2.745854 3.099482 4.414134 16 O 4.918946 4.189796 2.877022 2.389823 3.523109 17 O 6.240953 5.055773 3.843945 4.189165 5.567926 18 H 4.370741 3.157458 2.145772 2.914524 4.203814 19 H 4.858864 4.610611 3.443155 2.194066 2.690340 6 7 8 9 10 6 C 0.000000 7 H 4.837671 0.000000 8 H 2.159686 4.733939 0.000000 9 H 3.408966 2.421494 2.480307 0.000000 10 C 4.286644 1.105122 4.667551 2.734784 0.000000 11 C 3.810784 3.935740 5.389426 4.664973 2.850707 12 H 2.157655 5.551987 4.306575 4.979782 4.655612 13 H 1.088593 5.907171 2.486687 4.305864 5.375232 14 H 4.455051 4.034080 5.920642 4.999689 2.939769 15 S 5.225820 2.422539 5.966393 4.257750 1.843597 16 O 4.652958 3.665537 5.969110 4.881347 2.730138 17 O 6.457038 3.045796 7.178555 5.267268 2.613856 18 H 4.792182 1.753032 5.242396 3.353674 1.110788 19 H 4.077265 5.009799 5.929154 5.564774 3.939980 11 12 13 14 15 11 C 0.000000 12 H 2.751700 0.000000 13 H 4.688190 2.483724 0.000000 14 H 1.106656 3.449533 5.340919 0.000000 15 S 2.707379 5.030956 6.262795 3.003412 0.000000 16 O 1.432201 3.828758 5.575610 2.083657 1.685384 17 O 3.490795 6.114321 7.508989 3.351338 1.462447 18 H 3.028504 4.994764 5.859515 2.696253 2.447601 19 H 1.108735 2.457952 4.767563 1.803727 3.580420 16 17 18 19 16 O 0.000000 17 O 2.579729 0.000000 18 H 3.167296 2.657247 0.000000 19 H 1.995015 4.327956 4.127573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000017 0.6943179 0.5709761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592156748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785143653908E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074248 0.000057987 0.000127911 2 6 -0.000089417 0.000021369 -0.000134901 3 6 -0.000007345 -0.000034553 -0.000200720 4 6 -0.000005733 -0.000028039 -0.000074377 5 6 0.000001174 0.000002823 0.000191354 6 6 -0.000070767 0.000055882 0.000298191 7 1 -0.000007420 0.000023781 -0.000048307 8 1 -0.000006659 0.000008269 0.000017141 9 1 -0.000011585 0.000007280 -0.000022670 10 6 0.000007765 -0.000158394 -0.000316185 11 6 0.000044844 -0.000051528 -0.000209248 12 1 0.000004704 -0.000004394 0.000026839 13 1 0.000008321 0.000001337 0.000046643 14 1 0.000010501 -0.000000508 -0.000023812 15 16 0.000546928 0.000000560 0.000199933 16 8 -0.000053284 -0.000173460 -0.000380744 17 8 -0.000288617 0.000318298 0.000578550 18 1 -0.000012660 -0.000041063 -0.000055774 19 1 0.000003499 -0.000005648 -0.000019820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578550 RMS 0.000159852 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034725337 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.64137 # 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 6 0 -2.981129 -1.065954 -0.188012 2 6 0 -1.697974 -1.557962 0.059254 3 6 0 -0.634118 -0.669302 0.280282 4 6 0 -0.870768 0.719922 0.246337 5 6 0 -2.159234 1.204854 -0.005808 6 6 0 -3.213653 0.313546 -0.219083 7 1 0 0.848718 -2.248430 0.354634 8 1 0 -3.804007 -1.759254 -0.357982 9 1 0 -1.525018 -2.632115 0.083941 10 6 0 0.734268 -1.167634 0.555242 11 6 0 0.296117 1.649731 0.425088 12 1 0 -2.340712 2.278507 -0.040447 13 1 0 -4.215370 0.692615 -0.413716 14 1 0 0.694404 1.636833 1.457505 15 16 0 1.983902 -0.270912 -0.460989 16 8 0 1.330122 1.281344 -0.495022 17 8 0 3.186463 -0.285552 0.371544 18 1 0 0.986744 -1.054504 1.631239 19 1 0 0.073947 2.696988 0.136713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425921 1.403695 0.000000 4 C 2.798507 2.430643 1.409644 0.000000 5 C 2.421834 2.801811 2.433163 1.399601 0.000000 6 C 1.399305 2.424314 2.805237 2.422988 1.397038 7 H 4.044804 2.655114 2.167482 3.432124 4.593785 8 H 1.089349 2.156382 3.412268 3.887854 3.408114 9 H 2.155708 1.088268 2.164461 3.419148 3.890066 10 C 3.790375 2.512799 1.482032 2.496884 3.783626 11 C 4.300138 3.794671 2.502842 1.502703 2.532259 12 H 3.408421 3.891215 3.421243 2.161520 1.089434 13 H 2.160292 3.409705 3.893817 3.409220 2.157886 14 H 4.849983 4.229101 2.910169 2.181150 3.235915 15 S 5.035687 3.934890 2.749950 3.103418 4.421612 16 O 4.918430 4.187869 2.874779 2.389294 3.524314 17 O 6.241901 5.057101 3.840890 4.181839 5.562390 18 H 4.365069 3.151558 2.144916 2.918371 4.204973 19 H 4.857847 4.609805 3.442946 2.193922 2.689587 6 7 8 9 10 6 C 0.000000 7 H 4.836914 0.000000 8 H 2.159702 4.732332 0.000000 9 H 3.408846 2.419734 2.480116 0.000000 10 C 4.287138 1.105198 4.666897 2.733350 0.000000 11 C 3.810359 3.937765 5.389378 4.665525 2.854201 12 H 2.157547 5.551731 4.306457 4.979462 4.656848 13 H 1.088582 5.906361 2.486763 4.305751 5.375716 14 H 4.453645 4.041709 5.921580 5.003642 2.946303 15 S 5.235904 2.421665 5.977095 4.264358 1.843481 16 O 4.653887 3.662373 5.968526 4.878749 2.730493 17 O 6.455172 3.052577 7.181273 5.271350 2.612485 18 H 4.789425 1.753349 5.234976 3.345436 1.110996 19 H 4.076237 5.010481 5.928014 5.564065 3.942904 11 12 13 14 15 11 C 0.000000 12 H 2.750445 0.000000 13 H 4.687556 2.483692 0.000000 14 H 1.106655 3.444929 5.338436 0.000000 15 S 2.706034 5.037726 6.273882 2.997151 0.000000 16 O 1.432298 3.830926 5.577248 2.083956 1.684662 17 O 3.478834 6.106865 7.507368 3.329450 1.462695 18 H 3.040502 4.997546 5.856301 2.712737 2.446581 19 H 1.108722 2.457050 4.766416 1.803715 3.579609 16 17 18 19 16 O 0.000000 17 O 2.579167 0.000000 18 H 3.177276 2.648940 0.000000 19 H 1.995272 4.317226 4.140108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038850 0.6935732 0.5704662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582063984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785937458371E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062562 0.000051641 0.000117971 2 6 -0.000082438 0.000020798 -0.000120177 3 6 -0.000005784 -0.000031103 -0.000181217 4 6 -0.000006156 -0.000024898 -0.000069568 5 6 0.000006082 -0.000000098 0.000171573 6 6 -0.000059443 0.000048565 0.000269779 7 1 -0.000006833 0.000026536 -0.000043630 8 1 -0.000005258 0.000007484 0.000015864 9 1 -0.000010902 0.000007242 -0.000020240 10 6 0.000010103 -0.000145371 -0.000287730 11 6 0.000039829 -0.000045737 -0.000191377 12 1 0.000005022 -0.000004681 0.000024066 13 1 0.000009680 0.000000327 0.000042372 14 1 0.000009062 0.000000013 -0.000021743 15 16 0.000494915 0.000002849 0.000197165 16 8 -0.000040682 -0.000156638 -0.000337940 17 8 -0.000285410 0.000286189 0.000508958 18 1 -0.000012326 -0.000037830 -0.000055661 19 1 0.000003101 -0.000005288 -0.000018466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508958 RMS 0.000144629 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039209255 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.91057 # 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 6 0 -2.984690 -1.063908 -0.183120 2 6 0 -1.700423 -1.557652 0.054392 3 6 0 -0.634255 -0.670789 0.272463 4 6 0 -0.869918 0.718624 0.243538 5 6 0 -2.159699 1.205407 0.001280 6 6 0 -3.216382 0.315885 -0.207658 7 1 0 0.845950 -2.252398 0.330550 8 1 0 -3.809151 -1.755987 -0.350326 9 1 0 -1.528305 -2.632047 0.074276 10 6 0 0.733649 -1.173471 0.542529 11 6 0 0.297923 1.648141 0.417049 12 1 0 -2.340371 2.279338 -0.028797 13 1 0 -4.219102 0.696443 -0.393980 14 1 0 0.699442 1.637168 1.448242 15 16 0 1.990381 -0.270843 -0.459390 16 8 0 1.328555 1.276931 -0.505847 17 8 0 3.181245 -0.276570 0.390322 18 1 0 0.984005 -1.072333 1.620428 19 1 0 0.075306 2.694899 0.127253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426241 1.403850 0.000000 4 C 2.798521 2.430421 1.409554 0.000000 5 C 2.421654 2.801473 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805605 2.423153 1.396954 7 H 4.043534 2.653856 2.166995 3.432018 4.593339 8 H 1.089342 2.156355 3.412548 3.887861 3.407957 9 H 2.155543 1.088276 2.164518 3.418936 3.889735 10 C 3.790068 2.512086 1.482156 2.498169 3.784637 11 C 4.300111 3.794998 2.503456 1.502651 2.531557 12 H 3.408263 3.890880 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894175 3.409392 2.157873 14 H 4.850771 4.231907 2.913394 2.181266 3.233388 15 S 5.045454 3.942320 2.753957 3.107163 4.428849 16 O 4.918105 4.186100 2.872630 2.388842 3.525650 17 O 6.242394 5.058132 3.837621 4.174191 5.556374 18 H 4.359289 3.145498 2.144064 2.922393 4.206259 19 H 4.856804 4.608982 3.442734 2.193772 2.688811 6 7 8 9 10 6 C 0.000000 7 H 4.836144 0.000000 8 H 2.159718 4.730749 0.000000 9 H 3.408723 2.418036 2.479925 0.000000 10 C 4.287622 1.105273 4.666213 2.731875 0.000000 11 C 3.809921 3.939799 5.389341 4.666113 2.857813 12 H 2.157436 5.551433 4.306337 4.979134 4.658101 13 H 1.088572 5.905537 2.486841 4.305636 5.376186 14 H 4.452130 4.049620 5.922478 5.007677 2.953164 15 S 5.245760 2.420803 5.987664 4.270976 1.843354 16 O 4.654994 3.659048 5.968149 4.876300 2.730838 17 O 6.452767 3.059586 7.183513 5.275227 2.611192 18 H 4.786679 1.753681 5.227389 3.336914 1.111204 19 H 4.075179 5.011085 5.926844 5.563339 3.945904 11 12 13 14 15 11 C 0.000000 12 H 2.749142 0.000000 13 H 4.686898 2.483655 0.000000 14 H 1.106661 3.440129 5.335805 0.000000 15 S 2.704637 5.044229 6.284712 2.991002 0.000000 16 O 1.432388 3.833199 5.579066 2.084231 1.683977 17 O 3.466810 6.098899 7.505133 3.307708 1.462942 18 H 3.052836 5.000512 5.853096 2.729838 2.445572 19 H 1.108713 2.456123 4.765234 1.803705 3.578728 16 17 18 19 16 O 0.000000 17 O 2.578555 0.000000 18 H 3.187288 2.640882 0.000000 19 H 1.995516 4.306471 4.152992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074677 0.6928761 0.5699955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582699706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786650009332E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051464 0.000045328 0.000108122 2 6 -0.000075667 0.000020217 -0.000105610 3 6 -0.000004389 -0.000027804 -0.000161903 4 6 -0.000006986 -0.000021736 -0.000064647 5 6 0.000010207 -0.000002823 0.000151872 6 6 -0.000048983 0.000041618 0.000241487 7 1 -0.000006263 0.000029426 -0.000038823 8 1 -0.000003885 0.000006717 0.000014614 9 1 -0.000010212 0.000007162 -0.000017828 10 6 0.000012354 -0.000132336 -0.000259181 11 6 0.000034743 -0.000040168 -0.000173134 12 1 0.000005251 -0.000004909 0.000021302 13 1 0.000010925 -0.000000622 0.000038116 14 1 0.000007669 0.000000441 -0.000019656 15 16 0.000444602 0.000004921 0.000193510 16 8 -0.000029133 -0.000139747 -0.000296308 17 8 -0.000279467 0.000253769 0.000440755 18 1 -0.000012015 -0.000034510 -0.000055685 19 1 0.000002713 -0.000004943 -0.000017003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444602 RMS 0.000129721 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044793147 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 13.17976 # 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 6 0 -2.988170 -1.061902 -0.178102 2 6 0 -1.702852 -1.557344 0.049631 3 6 0 -0.634364 -0.672271 0.264612 4 6 0 -0.868999 0.717316 0.240635 5 6 0 -2.160037 1.205911 0.008286 6 6 0 -3.218966 0.318163 -0.196210 7 1 0 0.843188 -2.256218 0.305967 8 1 0 -3.814211 -1.752769 -0.342448 9 1 0 -1.531613 -2.631965 0.064787 10 6 0 0.733046 -1.179351 0.529622 11 6 0 0.299714 1.646617 0.408911 12 1 0 -2.339867 2.280104 -0.017293 13 1 0 -4.222630 0.700181 -0.374214 14 1 0 0.704288 1.637744 1.438943 15 16 0 1.996776 -0.270725 -0.457714 16 8 0 1.327190 1.272581 -0.516487 17 8 0 3.175630 -0.267644 0.409011 18 1 0 0.981258 -1.090522 1.609312 19 1 0 0.076610 2.692820 0.117519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426564 1.404008 0.000000 4 C 2.798543 2.430200 1.409461 0.000000 5 C 2.421471 2.801126 2.433300 1.399818 0.000000 6 C 1.399347 2.424163 2.805972 2.423324 1.396870 7 H 4.042279 2.652631 2.166508 3.431874 4.592855 8 H 1.089335 2.156329 3.412832 3.887876 3.407799 9 H 2.155377 1.088284 2.164576 3.418723 3.889396 10 C 3.789738 2.511348 1.482286 2.499482 3.785657 11 C 4.300098 3.795355 2.504109 1.502600 2.530829 12 H 3.408102 3.890537 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894531 3.409570 2.157860 14 H 4.851512 4.234748 2.916712 2.181367 3.230730 15 S 5.055080 3.949688 2.757879 3.110721 4.435843 16 O 4.917992 4.184510 2.870585 2.388472 3.527121 17 O 6.242434 5.058860 3.834140 4.166236 5.549891 18 H 4.353392 3.139263 2.143218 2.926603 4.207686 19 H 4.855740 4.608144 3.442522 2.193616 2.688014 6 7 8 9 10 6 C 0.000000 7 H 4.835360 0.000000 8 H 2.159736 4.729193 0.000000 9 H 3.408597 2.416409 2.479734 0.000000 10 C 4.288097 1.105348 4.665497 2.730355 0.000000 11 C 3.809471 3.941837 5.389318 4.666738 2.861545 12 H 2.157323 5.551086 4.306214 4.978799 4.659372 13 H 1.088561 5.904697 2.486922 4.305519 5.376642 14 H 4.450499 4.057815 5.923323 5.011783 2.960357 15 S 5.255391 2.419950 5.998109 4.277616 1.843217 16 O 4.656289 3.655559 5.968001 4.874024 2.731176 17 O 6.449830 3.066811 7.185274 5.278886 2.609975 18 H 4.783950 1.754029 5.219623 3.328081 1.111409 19 H 4.074094 5.011600 5.925649 5.562599 3.948981 11 12 13 14 15 11 C 0.000000 12 H 2.747790 0.000000 13 H 4.686216 2.483615 0.000000 14 H 1.106673 3.435132 5.333018 0.000000 15 S 2.703193 5.050463 6.295287 2.984977 0.000000 16 O 1.432470 3.835572 5.581073 2.084481 1.683328 17 O 3.454748 6.090441 7.502291 3.286152 1.463187 18 H 3.065516 5.003682 5.849909 2.747575 2.444574 19 H 1.108705 2.455172 4.764018 1.803699 3.577783 16 17 18 19 16 O 0.000000 17 O 2.577900 0.000000 18 H 3.197334 2.633082 0.000000 19 H 1.995744 4.295724 4.166235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107434 0.6922255 0.5695623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592582018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787282436708E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040898 0.000039109 0.000098174 2 6 -0.000069076 0.000019635 -0.000091391 3 6 -0.000003125 -0.000024639 -0.000142754 4 6 -0.000008162 -0.000018577 -0.000059473 5 6 0.000013561 -0.000005316 0.000132494 6 6 -0.000039349 0.000035091 0.000213419 7 1 -0.000005710 0.000032436 -0.000033865 8 1 -0.000002541 0.000005976 0.000013354 9 1 -0.000009514 0.000007041 -0.000015473 10 6 0.000014510 -0.000119330 -0.000230451 11 6 0.000029684 -0.000034865 -0.000154611 12 1 0.000005392 -0.000005081 0.000018580 13 1 0.000012053 -0.000001506 0.000033890 14 1 0.000006345 0.000000777 -0.000017575 15 16 0.000395964 0.000006560 0.000188995 16 8 -0.000018823 -0.000123058 -0.000256173 17 8 -0.000270933 0.000221454 0.000374130 18 1 -0.000011723 -0.000031093 -0.000055828 19 1 0.000002345 -0.000004616 -0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395964 RMS 0.000115196 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051861408 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 13.44896 # 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 6 0 -2.991571 -1.059939 -0.172944 2 6 0 -1.705261 -1.557040 0.044986 3 6 0 -0.634447 -0.673745 0.256728 4 6 0 -0.868014 0.716001 0.237619 5 6 0 -2.160250 1.206366 0.015196 6 6 0 -3.221407 0.320374 -0.184744 7 1 0 0.840430 -2.259873 0.280857 8 1 0 -3.819187 -1.749607 -0.334322 9 1 0 -1.534940 -2.631871 0.055499 10 6 0 0.732459 -1.185269 0.516506 11 6 0 0.301486 1.645163 0.400679 12 1 0 -2.339205 2.280806 -0.005960 13 1 0 -4.225953 0.703825 -0.354430 14 1 0 0.708929 1.638563 1.429618 15 16 0 2.003088 -0.270551 -0.455960 16 8 0 1.326033 1.268308 -0.526933 17 8 0 3.169622 -0.258798 0.427607 18 1 0 0.978504 -1.109083 1.597867 19 1 0 0.077850 2.690755 0.107516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426890 1.404168 0.000000 4 C 2.798575 2.429981 1.409367 0.000000 5 C 2.421286 2.800770 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806338 2.423503 1.396785 7 H 4.041040 2.651443 2.166020 3.431687 4.592327 8 H 1.089327 2.156303 3.413120 3.887900 3.407640 9 H 2.155210 1.088293 2.164633 3.418510 3.889049 10 C 3.789386 2.510582 1.482421 2.500824 3.786686 11 C 4.300099 3.795742 2.504802 1.502552 2.530076 12 H 3.407939 3.890186 3.421196 2.161561 1.089447 13 H 2.160440 3.409536 3.894885 3.409754 2.157846 14 H 4.852197 4.237617 2.920120 2.181451 3.227936 15 S 5.064568 3.957001 2.761717 3.114092 4.442596 16 O 4.918104 4.183112 2.868654 2.388185 3.528727 17 O 6.242018 5.059280 3.830447 4.157984 5.542953 18 H 4.347377 3.132842 2.142379 2.931013 4.209268 19 H 4.854658 4.607294 3.442309 2.193453 2.687197 6 7 8 9 10 6 C 0.000000 7 H 4.834560 0.000000 8 H 2.159755 4.727668 0.000000 9 H 3.408466 2.414860 2.479543 0.000000 10 C 4.288562 1.105423 4.664747 2.728788 0.000000 11 C 3.809010 3.943872 5.389308 4.667401 2.865397 12 H 2.157206 5.550685 4.306089 4.978456 4.660662 13 H 1.088550 5.903840 2.487005 4.305400 5.377086 14 H 4.448744 4.066294 5.924105 5.015951 2.967887 15 S 5.264798 2.419106 6.008436 4.284281 1.843068 16 O 4.657776 3.651903 5.968099 4.871939 2.731508 17 O 6.446368 3.074243 7.186550 5.282314 2.608834 18 H 4.781245 1.754393 5.211667 3.318913 1.111613 19 H 4.072986 5.012014 5.924436 5.561847 3.952131 11 12 13 14 15 11 C 0.000000 12 H 2.746388 0.000000 13 H 4.685511 2.483570 0.000000 14 H 1.106692 3.429939 5.330068 0.000000 15 S 2.701711 5.056425 6.305607 2.979088 0.000000 16 O 1.432544 3.838039 5.583274 2.084706 1.682714 17 O 3.442673 6.081509 7.498850 3.264815 1.463430 18 H 3.078553 5.007076 5.846750 2.765961 2.443586 19 H 1.108701 2.454199 4.762773 1.803696 3.576783 16 17 18 19 16 O 0.000000 17 O 2.577211 0.000000 18 H 3.207420 2.625546 0.000000 19 H 1.995956 4.285017 4.179844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137054 0.6916206 0.5691652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610568394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787836112908E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030858 0.000033056 0.000087986 2 6 -0.000062622 0.000019067 -0.000077682 3 6 -0.000001977 -0.000021628 -0.000123780 4 6 -0.000009638 -0.000015419 -0.000053973 5 6 0.000016193 -0.000007552 0.000113656 6 6 -0.000030528 0.000029000 0.000185685 7 1 -0.000005176 0.000035546 -0.000028745 8 1 -0.000001227 0.000005268 0.000012062 9 1 -0.000008804 0.000006889 -0.000013199 10 6 0.000016568 -0.000106411 -0.000201498 11 6 0.000024732 -0.000029863 -0.000135919 12 1 0.000005449 -0.000005199 0.000015937 13 1 0.000013061 -0.000002320 0.000029710 14 1 0.000005102 0.000001020 -0.000015526 15 16 0.000349026 0.000007606 0.000183661 16 8 -0.000009875 -0.000106803 -0.000217773 17 8 -0.000259980 0.000189628 0.000309263 18 1 -0.000011449 -0.000027570 -0.000056073 19 1 0.000002004 -0.000004314 -0.000013794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349026 RMS 0.000101135 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060991753 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 13.71816 # 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 6 0 -2.994890 -1.058024 -0.167636 2 6 0 -1.707648 -1.556742 0.040470 3 6 0 -0.634504 -0.675210 0.248811 4 6 0 -0.866967 0.714681 0.234490 5 6 0 -2.160342 1.206770 0.021997 6 6 0 -3.223705 0.322518 -0.173267 7 1 0 0.837677 -2.263342 0.255200 8 1 0 -3.824077 -1.746509 -0.325927 9 1 0 -1.538282 -2.631768 0.046436 10 6 0 0.731888 -1.191220 0.503171 11 6 0 0.303233 1.643785 0.392358 12 1 0 -2.338389 2.281444 0.005181 13 1 0 -4.229072 0.707371 -0.334643 14 1 0 0.713355 1.639628 1.420272 15 16 0 2.009317 -0.270318 -0.454127 16 8 0 1.325087 1.264124 -0.537178 17 8 0 3.163224 -0.250053 0.446106 18 1 0 0.975748 -1.128026 1.586071 19 1 0 0.079022 2.688705 0.097251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427220 1.404330 0.000000 4 C 2.798615 2.429764 1.409270 0.000000 5 C 2.421100 2.800406 2.433408 1.400044 0.000000 6 C 1.399388 2.423990 2.806701 2.423689 1.396699 7 H 4.039820 2.650296 2.165530 3.431451 4.591751 8 H 1.089320 2.156276 3.413412 3.887933 3.407480 9 H 2.155041 1.088302 2.164691 3.418296 3.888692 10 C 3.789010 2.509788 1.482563 2.502196 3.787727 11 C 4.300114 3.796161 2.505533 1.502506 2.529299 12 H 3.407772 3.889827 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895237 3.409944 2.157832 14 H 4.852820 4.240506 2.923615 2.181519 3.225007 15 S 5.073919 3.964258 2.765475 3.117279 4.449106 16 O 4.918449 4.181919 2.866843 2.387982 3.530465 17 O 6.241143 5.059385 3.826542 4.149450 5.535572 18 H 4.341239 3.126227 2.141546 2.935633 4.211017 19 H 4.853563 4.606434 3.442094 2.193285 2.686363 6 7 8 9 10 6 C 0.000000 7 H 4.833743 0.000000 8 H 2.159775 4.726179 0.000000 9 H 3.408332 2.413400 2.479354 0.000000 10 C 4.289019 1.105499 4.663964 2.727170 0.000000 11 C 3.808539 3.945894 5.389315 4.668104 2.869368 12 H 2.157085 5.550224 4.305962 4.978105 4.661972 13 H 1.088539 5.902965 2.487091 4.305278 5.377518 14 H 4.446862 4.075049 5.924814 5.020171 2.975755 15 S 5.273979 2.418270 6.018643 4.290975 1.842907 16 O 4.659459 3.648074 5.968452 4.870058 2.731835 17 O 6.442385 3.081875 7.187335 5.285496 2.607767 18 H 4.778573 1.754772 5.203516 3.309390 1.111815 19 H 4.071857 5.012312 5.923207 5.561086 3.955353 11 12 13 14 15 11 C 0.000000 12 H 2.744938 0.000000 13 H 4.684783 2.483520 0.000000 14 H 1.106718 3.424551 5.326952 0.000000 15 S 2.700194 5.062114 6.315668 2.973346 0.000000 16 O 1.432608 3.840593 5.585668 2.084905 1.682135 17 O 3.430606 6.072120 7.494817 3.243726 1.463671 18 H 3.091952 5.010709 5.843628 2.785005 2.442609 19 H 1.108700 2.453205 4.761501 1.803698 3.575734 16 17 18 19 16 O 0.000000 17 O 2.576495 0.000000 18 H 3.217546 2.618284 0.000000 19 H 1.996148 4.274377 4.193822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163477 0.6910610 0.5688031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635823213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788312649093E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021352 0.000027236 0.000077482 2 6 -0.000056296 0.000018520 -0.000064627 3 6 -0.000000930 -0.000018788 -0.000105030 4 6 -0.000011366 -0.000012277 -0.000048109 5 6 0.000018146 -0.000009514 0.000095538 6 6 -0.000022505 0.000023358 0.000158402 7 1 -0.000004663 0.000038734 -0.000023453 8 1 0.000000049 0.000004596 0.000010720 9 1 -0.000008086 0.000006711 -0.000011028 10 6 0.000018523 -0.000093647 -0.000172326 11 6 0.000019955 -0.000025203 -0.000117161 12 1 0.000005428 -0.000005270 0.000013396 13 1 0.000013946 -0.000003062 0.000025597 14 1 0.000003950 0.000001170 -0.000013527 15 16 0.000303837 0.000007953 0.000177558 16 8 -0.000002356 -0.000091174 -0.000181294 17 8 -0.000246782 0.000158631 0.000246338 18 1 -0.000011194 -0.000023937 -0.000056403 19 1 0.000001697 -0.000004039 -0.000012072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303837 RMS 0.000087635 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.073078165 at pt 286 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 13.98736 # 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 6 0 -2.998125 -1.056161 -0.162172 2 6 0 -1.710011 -1.556450 0.036094 3 6 0 -0.634535 -0.676663 0.240865 4 6 0 -0.865859 0.713357 0.231244 5 6 0 -2.160315 1.207125 0.028682 6 6 0 -3.225859 0.324592 -0.161786 7 1 0 0.834928 -2.266606 0.228978 8 1 0 -3.828874 -1.743480 -0.317252 9 1 0 -1.541635 -2.631657 0.037620 10 6 0 0.731333 -1.197198 0.489609 11 6 0 0.304952 1.642484 0.383951 12 1 0 -2.337423 2.282019 0.016112 13 1 0 -4.231987 0.710815 -0.314867 14 1 0 0.717560 1.640940 1.410913 15 16 0 2.015462 -0.270025 -0.452216 16 8 0 1.324353 1.260037 -0.547218 17 8 0 3.156441 -0.241429 0.464504 18 1 0 0.972993 -1.147356 1.573903 19 1 0 0.080120 2.686673 0.086731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 4.038622 2.649196 2.165036 3.431161 4.591122 8 H 1.089312 2.156250 3.413707 3.887976 3.407320 9 H 2.154871 1.088312 2.164750 3.418082 3.888328 10 C 3.788611 2.508965 1.482710 2.503597 3.788780 11 C 4.300145 3.796612 2.506302 1.502463 2.528497 12 H 3.407602 3.889459 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895586 3.410140 2.157817 14 H 4.853377 4.243411 2.927193 2.181569 3.221944 15 S 5.083128 3.971459 2.769152 3.120284 4.455373 16 O 4.919029 4.180935 2.865157 2.387863 3.532332 17 O 6.239807 5.059167 3.822426 4.140643 5.527761 18 H 4.334980 3.119412 2.140722 2.940471 4.212946 19 H 4.852458 4.605565 3.441877 2.193111 2.685513 6 7 8 9 10 6 C 0.000000 7 H 4.832908 0.000000 8 H 2.159796 4.724730 0.000000 9 H 3.408193 2.412039 2.479164 0.000000 10 C 4.289468 1.105574 4.663147 2.725501 0.000000 11 C 3.808056 3.947895 5.389337 4.668845 2.873457 12 H 2.156962 5.549694 4.305833 4.977745 4.663305 13 H 1.088528 5.902069 2.487180 4.305154 5.377940 14 H 4.444852 4.084074 5.925447 5.024439 2.983960 15 S 5.282932 2.417441 6.028727 4.297695 1.842734 16 O 4.661335 3.644068 5.969066 4.868388 2.732158 17 O 6.437886 3.089698 7.187623 5.288415 2.606774 18 H 4.775941 1.755165 5.195167 3.299496 1.112015 19 H 4.070711 5.012479 5.921967 5.560318 3.958642 11 12 13 14 15 11 C 0.000000 12 H 2.743439 0.000000 13 H 4.684033 2.483465 0.000000 14 H 1.106751 3.418972 5.323670 0.000000 15 S 2.698650 5.067531 6.325467 2.967758 0.000000 16 O 1.432662 3.843227 5.588250 2.085080 1.681591 17 O 3.418568 6.062292 7.490197 3.222909 1.463908 18 H 3.105716 5.014597 5.840554 2.804712 2.441641 19 H 1.108702 2.452192 4.760206 1.803703 3.574644 16 17 18 19 16 O 0.000000 17 O 2.575758 0.000000 18 H 3.227716 2.611305 0.000000 19 H 1.996321 4.263830 4.208169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186648 0.6905465 0.5684757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667777602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_EXO.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788713887767E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012387 0.000021695 0.000066632 2 6 -0.000050119 0.000018000 -0.000052341 3 6 0.000000025 -0.000016126 -0.000086542 4 6 -0.000013290 -0.000009176 -0.000041876 5 6 0.000019458 -0.000011200 0.000078261 6 6 -0.000015279 0.000018181 0.000131683 7 1 -0.000004167 0.000041979 -0.000017989 8 1 0.000001284 0.000003967 0.000009313 9 1 -0.000007361 0.000006513 -0.000008985 10 6 0.000020386 -0.000081098 -0.000142998 11 6 0.000015410 -0.000020919 -0.000098466 12 1 0.000005339 -0.000005297 0.000010969 13 1 0.000014707 -0.000003731 0.000021591 14 1 0.000002893 0.000001226 -0.000011593 15 16 0.000260398 0.000007583 0.000170722 16 8 0.000003737 -0.000076360 -0.000146849 17 8 -0.000231498 0.000128752 0.000185559 18 1 -0.000010963 -0.000020193 -0.000056804 19 1 0.000001427 -0.000003794 -0.000010289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260398 RMS 0.000074815 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089585478 at pt 380 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 14.25656 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25656 2 -0.07510 -13.98736 3 -0.07506 -13.71816 4 -0.07500 -13.44896 5 -0.07494 -13.17976 6 -0.07487 -12.91057 7 -0.07479 -12.64137 8 -0.07470 -12.37217 9 -0.07460 -12.10297 10 -0.07450 -11.83378 11 -0.07439 -11.56458 12 -0.07427 -11.29538 13 -0.07414 -11.02619 14 -0.07400 -10.75700 15 -0.07385 -10.48781 16 -0.07370 -10.21862 17 -0.07353 -9.94944 18 -0.07336 -9.68027 19 -0.07318 -9.41111 20 -0.07299 -9.14195 21 -0.07278 -8.87281 22 -0.07257 -8.60367 23 -0.07234 -8.33455 24 -0.07210 -8.06544 25 -0.07184 -7.79634 26 -0.07156 -7.52728 27 -0.07126 -7.25827 28 -0.07093 -6.98933 29 -0.07056 -6.72049 30 -0.07015 -6.45173 31 -0.06967 -6.18299 32 -0.06911 -5.91420 33 -0.06845 -5.64537 34 -0.06767 -5.37653 35 -0.06674 -5.10778 36 -0.06563 -4.83930 37 -0.06426 -4.57112 38 -0.06253 -4.30298 39 -0.06030 -4.03488 40 -0.05741 -3.76690 41 -0.05366 -3.49850 42 -0.04897 -3.22965 43 -0.04345 -2.96059 44 -0.03732 -2.69146 45 -0.03088 -2.42229 46 -0.02445 -2.15312 47 -0.01833 -1.88394 48 -0.01285 -1.61476 49 -0.00828 -1.34559 50 -0.00479 -1.07643 51 -0.00237 -0.80729 52 -0.00092 -0.53817 53 -0.00020 -0.26911 54 0.00000 0.00000 55 -0.00015 0.26911 56 -0.00050 0.53822 57 -0.00098 0.80735 58 -0.00151 1.07651 59 -0.00207 1.34566 60 -0.00262 1.61483 61 -0.00315 1.88399 62 -0.00365 2.15316 63 -0.00411 2.42233 64 -0.00454 2.69150 65 -0.00494 2.96067 66 -0.00531 3.22985 67 -0.00564 3.49904 68 -0.00595 3.76822 69 -0.00623 4.03741 70 -0.00649 4.30660 71 -0.00673 4.57579 72 -0.00695 4.84498 73 -0.00715 5.11418 74 -0.00734 5.38337 75 -0.00752 5.65257 76 -0.00768 5.92176 77 -0.00784 6.19096 78 -0.00798 6.46016 79 -0.00811 6.72936 80 -0.00823 6.99856 81 -0.00835 7.26776 82 -0.00845 7.53695 83 -0.00855 7.80614 84 -0.00865 8.07533 85 -0.00874 8.34452 86 -0.00882 8.61370 87 -0.00890 8.88288 88 -0.00897 9.15206 89 -0.00904 9.42123 90 -0.00910 9.69041 91 -0.00916 9.95958 92 -0.00922 10.22876 93 -0.00928 10.49793 94 -0.00933 10.76711 95 -0.00938 11.03629 96 -0.00943 11.30547 97 -0.00947 11.57465 98 -0.00952 11.84383 99 -0.00956 12.11300 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998125 -1.056161 -0.162172 2 6 0 -1.710011 -1.556450 0.036094 3 6 0 -0.634535 -0.676663 0.240865 4 6 0 -0.865859 0.713357 0.231244 5 6 0 -2.160315 1.207125 0.028682 6 6 0 -3.225859 0.324592 -0.161786 7 1 0 0.834928 -2.266606 0.228978 8 1 0 -3.828874 -1.743480 -0.317252 9 1 0 -1.541635 -2.631657 0.037620 10 6 0 0.731333 -1.197198 0.489609 11 6 0 0.304952 1.642484 0.383951 12 1 0 -2.337423 2.282019 0.016112 13 1 0 -4.231987 0.710815 -0.314867 14 1 0 0.717560 1.640940 1.410913 15 16 0 2.015462 -0.270025 -0.452216 16 8 0 1.324353 1.260037 -0.547218 17 8 0 3.156441 -0.241429 0.464504 18 1 0 0.972993 -1.147356 1.573903 19 1 0 0.080120 2.686673 0.086731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 4.038622 2.649196 2.165036 3.431161 4.591122 8 H 1.089312 2.156250 3.413707 3.887976 3.407320 9 H 2.154871 1.088312 2.164750 3.418082 3.888328 10 C 3.788611 2.508965 1.482710 2.503597 3.788780 11 C 4.300145 3.796612 2.506302 1.502463 2.528497 12 H 3.407602 3.889459 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895586 3.410140 2.157817 14 H 4.853377 4.243411 2.927193 2.181569 3.221944 15 S 5.083128 3.971459 2.769152 3.120284 4.455373 16 O 4.919029 4.180935 2.865157 2.387863 3.532332 17 O 6.239807 5.059167 3.822426 4.140643 5.527761 18 H 4.334980 3.119412 2.140722 2.940471 4.212946 19 H 4.852458 4.605565 3.441877 2.193111 2.685513 6 7 8 9 10 6 C 0.000000 7 H 4.832908 0.000000 8 H 2.159796 4.724730 0.000000 9 H 3.408193 2.412039 2.479164 0.000000 10 C 4.289468 1.105574 4.663147 2.725501 0.000000 11 C 3.808056 3.947895 5.389337 4.668845 2.873457 12 H 2.156962 5.549694 4.305833 4.977745 4.663305 13 H 1.088528 5.902069 2.487180 4.305154 5.377940 14 H 4.444852 4.084074 5.925447 5.024439 2.983960 15 S 5.282932 2.417441 6.028727 4.297695 1.842734 16 O 4.661335 3.644068 5.969066 4.868388 2.732158 17 O 6.437886 3.089698 7.187623 5.288415 2.606774 18 H 4.775941 1.755165 5.195167 3.299496 1.112015 19 H 4.070711 5.012479 5.921967 5.560318 3.958642 11 12 13 14 15 11 C 0.000000 12 H 2.743439 0.000000 13 H 4.684033 2.483465 0.000000 14 H 1.106751 3.418972 5.323670 0.000000 15 S 2.698650 5.067531 6.325467 2.967758 0.000000 16 O 1.432662 3.843227 5.588250 2.085080 1.681591 17 O 3.418568 6.062292 7.490197 3.222909 1.463908 18 H 3.105716 5.014597 5.840554 2.804712 2.441641 19 H 1.108702 2.452192 4.760206 1.803703 3.574644 16 17 18 19 16 O 0.000000 17 O 2.575758 0.000000 18 H 3.227716 2.611305 0.000000 19 H 1.996321 4.263830 4.208169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186648 0.6905465 0.5684757 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22922 -0.15383 0.35748 2 1PX 0.01736 0.09430 -0.04622 0.06417 0.04712 3 1PY 0.00841 0.07324 -0.04412 -0.11118 -0.02610 4 1PZ 0.00293 0.01750 -0.00910 0.00795 0.00683 5 2 C 1S 0.06073 0.31983 -0.18967 0.18542 0.29811 6 1PX 0.02466 -0.00467 0.04358 0.16766 -0.10222 7 1PY 0.02584 0.12445 -0.04971 0.00397 0.00081 8 1PZ 0.00382 0.00280 0.00425 0.02923 -0.01819 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03684 10 1PX 0.04760 -0.09597 0.09322 0.10714 -0.06889 11 1PY 0.02417 0.05703 0.05539 -0.10272 -0.17203 12 1PZ 0.00141 -0.01476 0.00952 0.02035 -0.02313 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04660 -0.05870 0.14957 0.11665 -0.00007 15 1PY -0.02644 -0.06624 0.07164 -0.16303 -0.10424 16 1PZ -0.00125 -0.01545 0.00448 0.02399 -0.01486 17 5 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26226 18 1PX 0.02385 0.04087 0.06018 0.06627 -0.14617 19 1PY -0.01831 -0.11654 0.06893 0.03518 -0.03612 20 1PZ 0.00207 0.00359 0.00684 0.01321 -0.02761 21 6 C 1S 0.02881 0.30162 -0.21276 -0.33313 0.10968 22 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04805 23 1PY -0.00431 -0.03868 0.04144 -0.02003 -0.15582 24 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01232 25 7 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 26 8 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 27 9 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 28 10 C 1S 0.23486 0.08871 -0.00197 0.43909 -0.02211 29 1PX 0.04592 -0.10118 -0.01379 -0.11261 0.00121 30 1PY 0.07174 0.02125 0.03084 0.00933 -0.02649 31 1PZ -0.03331 -0.00535 -0.00203 -0.01549 -0.01503 32 11 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26154 33 1PX 0.04587 -0.04497 0.11266 -0.03328 0.18873 34 1PY -0.07023 -0.05383 -0.06271 -0.03246 0.00746 35 1PZ -0.03587 -0.02636 -0.10536 0.04686 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0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863601 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562147 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792092 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845719 Mulliken charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.189311 8 H 0.146014 9 H 0.153932 10 C -0.611402 11 C -0.018027 12 H 0.149115 13 H 0.151022 14 H 0.136399 15 S 1.220602 16 O -0.562147 17 O -0.699615 18 H 0.207908 19 H 0.154281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 10 C -0.214183 11 C 0.272653 15 S 1.220602 16 O -0.562147 17 O -0.699615 APT charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.189311 8 H 0.146014 9 H 0.153932 10 C -0.611402 11 C -0.018027 12 H 0.149115 13 H 0.151022 14 H 0.136399 15 S 1.220602 16 O -0.562147 17 O -0.699615 18 H 0.207908 19 H 0.154281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 10 C -0.214183 11 C 0.272653 15 S 1.220602 16 O -0.562147 17 O -0.699615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9988 Z= -0.6137 Tot= 4.2114 N-N= 3.410667777602D+02 E-N=-6.103377823033D+02 KE=-3.436847961109D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159761 -0.937889 2 O -1.112293 -1.079596 3 O -1.071541 -0.938545 4 O -1.004083 -0.990071 5 O -0.982658 -0.936465 6 O -0.916753 -0.876759 7 O -0.870834 -0.846039 8 O -0.806704 -0.727209 9 O -0.787762 -0.760765 10 O -0.716875 -0.689344 11 O -0.653528 -0.585868 12 O -0.621493 -0.559813 13 O -0.610648 -0.550946 14 O -0.586608 -0.584596 15 O -0.563173 -0.500547 16 O -0.544524 -0.497311 17 O -0.535538 -0.492252 18 O -0.527466 -0.491692 19 O -0.518536 -0.446858 20 O -0.494398 -0.437370 21 O -0.476436 -0.434498 22 O -0.468014 -0.421070 23 O -0.456270 -0.360009 24 O -0.448989 -0.416120 25 O -0.406938 -0.292100 26 O -0.399257 -0.282679 27 O -0.366315 -0.388643 28 O -0.359073 -0.383915 29 O -0.326052 -0.275272 30 V -0.005193 -0.252431 31 V -0.002215 -0.275476 32 V 0.010354 -0.147058 33 V 0.030733 -0.158005 34 V 0.044785 -0.116270 35 V 0.083326 -0.234826 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164073 -0.217075 41 V 0.168723 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228182 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258035 48 V 0.204284 -0.250296 49 V 0.207757 -0.123941 50 V 0.209970 -0.213514 51 V 0.213682 -0.148752 52 V 0.215013 -0.226646 53 V 0.217785 -0.228647 54 V 0.221410 -0.192292 55 V 0.230004 -0.123154 56 V 0.234150 -0.106424 57 V 0.266204 -0.030337 Total kinetic energy from orbitals=-3.436847961109D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.616 95.098 11.357 -2.431 30.589 This type of calculation cannot be archived. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 1 hours 11 minutes 20.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:42:21 2017.