Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7472. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\en do\TS\IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.48982 -0.33535 0.88076 C -0.76249 0.99847 0.35248 H -1.2157 -2.3938 0.93887 C -1.42829 -1.40183 0.54135 C -1.9354 1.17391 -0.49842 C -2.77842 0.14953 -0.76708 C -2.51589 -1.17053 -0.23133 H -2.10913 2.17213 -0.90126 H -3.66131 0.27995 -1.38904 H -3.22014 -1.9656 -0.47679 S 2.06544 -0.27973 -0.28945 O 1.76733 1.13225 -0.44874 O 1.81682 -1.38191 -1.15922 C 0.67814 -0.62106 1.54629 H 1.2449 0.12882 2.08567 H 0.90944 -1.62763 1.8712 C 0.12983 2.02157 0.52503 H 0.88687 2.04145 1.30139 H 0.05885 2.94935 -0.02966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489823 -0.335353 0.880761 2 6 0 -0.762485 0.998466 0.352484 3 1 0 -1.215698 -2.393795 0.938874 4 6 0 -1.428289 -1.401825 0.541349 5 6 0 -1.935397 1.173907 -0.498419 6 6 0 -2.778415 0.149533 -0.767084 7 6 0 -2.515891 -1.170531 -0.231326 8 1 0 -2.109132 2.172130 -0.901255 9 1 0 -3.661310 0.279945 -1.389043 10 1 0 -3.220139 -1.965596 -0.476788 11 16 0 2.065439 -0.279725 -0.289451 12 8 0 1.767327 1.132248 -0.448743 13 8 0 1.816823 -1.381912 -1.159218 14 6 0 0.678140 -0.621061 1.546294 15 1 0 1.244898 0.128821 2.085665 16 1 0 0.909438 -1.627634 1.871204 17 6 0 0.129826 2.021570 0.525026 18 1 0 0.886865 2.041448 1.301394 19 1 0 0.058854 2.949351 -0.029662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460306 0.000000 3 H 2.183450 3.472274 0.000000 4 C 1.460576 2.498072 1.089599 0.000000 5 C 2.503934 1.459636 3.913090 2.823592 0.000000 6 C 2.861496 2.457253 3.438153 2.437529 1.353589 7 C 2.457481 2.849529 2.134536 1.354032 2.429959 8 H 3.476379 2.182386 5.003196 3.913797 1.090371 9 H 3.948282 3.457221 4.306867 3.397226 2.138026 10 H 3.457637 3.938708 2.491031 2.136625 3.392272 11 S 2.811024 3.169070 4.091935 3.762376 4.261854 12 O 3.002692 2.657031 4.822541 4.196876 3.703292 13 O 3.252294 3.821554 3.823883 3.663752 4.587812 14 C 1.374300 2.474561 2.664239 2.461006 3.772710 15 H 2.162524 2.791019 3.705840 3.445826 4.228944 16 H 2.146835 3.463847 2.443859 2.698976 4.642933 17 C 2.462844 1.368478 4.634345 3.761332 2.455834 18 H 2.778738 2.169930 4.921745 4.218262 3.457906 19 H 3.452419 2.150950 5.577791 4.633614 2.710899 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134676 3.433313 0.000000 9 H 1.087816 2.180865 2.495508 0.000000 10 H 2.180175 1.090112 4.305263 2.463594 0.000000 11 S 4.886238 4.667494 4.879850 5.858156 5.551089 12 O 4.661635 4.867856 4.038942 5.575005 5.871307 13 O 4.859558 4.435998 5.301970 5.729270 5.116384 14 C 4.230048 3.696442 4.643414 5.315905 4.593170 15 H 4.932104 4.604378 4.934199 6.013926 5.557815 16 H 4.870231 4.045053 5.588962 5.929570 4.762425 17 C 3.692145 4.214427 2.658924 4.590167 5.303149 18 H 4.614349 4.923900 3.720852 5.570210 6.007147 19 H 4.053747 4.862449 2.462501 4.776323 5.925236 11 12 13 14 15 11 S 0.000000 12 O 1.451865 0.000000 13 O 1.425875 2.613087 0.000000 14 C 2.326170 2.870643 3.032373 0.000000 15 H 2.545854 2.775432 3.624731 1.083724 0.000000 16 H 2.796717 3.706086 3.172883 1.082707 1.801017 17 C 3.115434 2.102505 4.155277 2.885678 2.694713 18 H 3.050847 2.159823 4.317271 2.681883 2.097954 19 H 3.810617 2.529105 4.808970 3.951581 3.719771 16 17 18 19 16 H 0.000000 17 C 3.966948 0.000000 18 H 3.713133 1.084551 0.000000 19 H 5.028477 1.083279 1.811519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574884 0.8107514 0.6889234 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.925631323588 -0.633725327842 1.664397078526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.440887830433 1.886827292998 0.666098226224 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 H3 Shell 3 S 6 bf 9 - 9 -2.297336280297 -4.523616968271 1.774214733287 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 C4 Shell 4 SP 6 bf 10 - 13 -2.699075048613 -2.649065336232 1.023001352312 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 14 - 17 -3.657370288408 2.218362735477 -0.941875409427 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 18 - 21 -5.250443433501 0.282576417829 -1.449578680918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -4.754344970192 -2.211983020053 -0.437142787416 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 H8 Shell 8 S 6 bf 26 - 26 -3.985681858105 4.104730825025 -1.703125125894 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 -6.918873187596 0.529019382271 -2.624910856802 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 H10 Shell 10 S 6 bf 28 - 28 -6.085180819824 -3.714438127895 -0.900998743446 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 S11 Shell 11 SPD 6 bf 29 - 37 3.903114054181 -0.528603642521 -0.546983118890 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 O12 Shell 12 SP 6 bf 38 - 41 3.339764017254 2.139638634508 -0.848001374050 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 O13 Shell 13 SP 6 bf 42 - 45 3.433297901928 -2.611435219748 -2.190604548311 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 C14 Shell 14 SP 6 bf 46 - 49 1.281498879755 -1.173635201816 2.922072180924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.352516283377 0.243436410164 3.941335654945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.718588754839 -3.075782504573 3.536063098760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.245335584928 3.820213658458 0.992155352644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.675931966842 3.857777634527 2.459278250981 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 0.111217941825 5.573465659752 -0.056053056554 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637250965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824258724E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84632 -0.77303 -0.74641 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00816 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16930 0.18170 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98975 1 1 C 1S 0.09720 0.38043 -0.12689 -0.27193 -0.31003 2 1PX 0.03423 -0.03683 0.04716 -0.15042 -0.04018 3 1PY 0.00678 0.03573 0.01149 -0.08261 0.18562 4 1PZ -0.00917 -0.04392 0.02571 -0.06012 -0.06057 5 2 C 1S 0.06817 0.38381 -0.10980 -0.27894 0.29200 6 1PX 0.02353 -0.01061 0.04873 -0.16612 -0.03747 7 1PY -0.01771 -0.05939 0.03625 -0.04584 0.19157 8 1PZ 0.00482 -0.00585 0.01389 -0.08311 -0.08856 9 3 H 1S 0.01326 0.09187 -0.05035 0.03756 -0.16769 10 4 C 1S 0.03677 0.30293 -0.16241 0.15005 -0.36708 11 1PX 0.01453 -0.00720 0.01902 -0.15420 -0.04005 12 1PY 0.01569 0.10459 -0.04560 -0.00646 -0.01962 13 1PZ 0.00064 -0.03299 0.02465 -0.09604 -0.01963 14 5 C 1S 0.02354 0.30720 -0.15156 0.14483 0.38243 15 1PX 0.01036 0.03226 0.00480 -0.13184 0.03101 16 1PY -0.00767 -0.09032 0.05332 -0.10971 0.01346 17 1PZ 0.00674 0.04647 -0.01385 -0.05440 0.01745 18 6 C 1S 0.01504 0.27687 -0.16412 0.36623 0.17682 19 1PX 0.00850 0.09257 -0.04632 0.03899 0.04933 20 1PY -0.00031 -0.00297 0.00637 -0.04773 0.13496 21 1PZ 0.00494 0.06168 -0.03273 0.03947 -0.00470 22 7 C 1S 0.01744 0.28013 -0.16945 0.37494 -0.15792 23 1PX 0.00948 0.07615 -0.03876 0.01539 -0.08767 24 1PY 0.00541 0.07244 -0.03902 0.06647 0.07893 25 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07870 26 8 H 1S 0.00664 0.09596 -0.04543 0.03479 0.17746 27 9 H 1S 0.00299 0.07870 -0.04977 0.13846 0.07090 28 10 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06409 29 11 S 1S 0.62510 -0.05894 0.05849 0.03923 -0.00589 30 1PX -0.12198 -0.02338 -0.01395 0.03445 0.01736 31 1PY 0.01079 0.16734 0.42111 0.08145 -0.00054 32 1PZ -0.18350 0.09985 0.09841 -0.05418 -0.04738 33 1D 0 -0.02555 -0.00855 -0.03374 -0.01125 -0.00118 34 1D+1 0.01122 -0.00767 -0.00703 0.00484 0.00459 35 1D-1 0.04966 -0.02977 -0.05366 -0.00610 0.00755 36 1D+2 -0.08187 0.00792 -0.02465 -0.01970 -0.00525 37 1D-2 -0.00386 -0.01391 -0.03384 -0.00481 -0.00161 38 12 O 1S 0.39506 0.16943 0.59367 0.15448 0.03064 39 1PX 0.02483 -0.01492 0.04286 0.05877 -0.02201 40 1PY -0.23574 -0.03179 -0.17859 -0.06512 0.01470 41 1PZ 0.00740 0.03344 0.04023 -0.03089 0.00265 42 13 O 1S 0.47516 -0.28201 -0.47878 -0.02383 0.05896 43 1PX 0.02960 -0.02667 -0.03269 0.00837 0.00904 44 1PY 0.22478 -0.07527 -0.09046 0.00981 0.01408 45 1PZ 0.14915 -0.05986 -0.10116 -0.01354 -0.00149 46 14 C 1S 0.09879 0.18261 -0.02671 -0.30861 -0.30690 47 1PX 0.00115 -0.08342 0.03501 0.07193 0.09606 48 1PY 0.01571 0.03648 0.01514 -0.05438 0.02749 49 1PZ -0.04583 -0.04853 0.01272 0.04139 0.04129 50 15 H 1S 0.04543 0.07305 0.00800 -0.13944 -0.09546 51 16 H 1S 0.03498 0.05693 -0.01692 -0.10549 -0.14019 52 17 C 1S 0.04407 0.20571 -0.00364 -0.33854 0.31391 53 1PX 0.00053 -0.05322 0.03967 0.04414 -0.08908 54 1PY -0.02948 -0.08542 0.00445 0.08565 -0.03163 55 1PZ -0.00118 -0.00998 0.00107 -0.01454 -0.04009 56 18 H 1S 0.02620 0.08194 0.01764 -0.15048 0.09580 57 19 H 1S 0.01078 0.06885 -0.00174 -0.11762 0.14623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90292 -0.84632 -0.77303 -0.74641 -0.71336 1 1 C 1S -0.13625 -0.18333 0.20353 0.16179 -0.13092 2 1PX -0.14823 0.22229 -0.01393 -0.04678 0.09438 3 1PY 0.01982 -0.00040 0.30601 -0.09981 0.13132 4 1PZ -0.08517 0.12754 -0.08086 0.02861 0.05401 5 2 C 1S 0.10881 -0.19997 0.21736 -0.14590 0.16052 6 1PX 0.13709 0.17438 0.10153 0.08213 -0.11979 7 1PY 0.14116 0.14438 -0.25720 -0.06345 0.03452 8 1PZ 0.04174 0.06556 0.14589 0.06735 -0.08923 9 3 H 1S 0.11607 -0.07448 -0.25269 0.02446 -0.06672 10 4 C 1S 0.28021 -0.19864 -0.29885 0.04884 -0.12709 11 1PX -0.16269 -0.12116 -0.01988 0.15533 -0.18494 12 1PY -0.05307 -0.07503 0.18802 0.06588 -0.06196 13 1PZ -0.08806 -0.06444 -0.06077 0.09159 -0.09879 14 5 C 1S -0.30083 -0.17138 -0.28632 -0.07354 0.10648 15 1PX 0.13932 -0.14445 0.05281 -0.15096 0.18580 16 1PY 0.06890 -0.04311 -0.17301 -0.07634 0.08884 17 1PZ 0.07017 -0.08820 0.08593 -0.08108 0.10140 18 6 C 1S -0.26356 0.30228 0.10907 0.16765 -0.18839 19 1PX -0.03386 -0.11959 -0.06550 -0.05357 0.07106 20 1PY -0.20568 -0.15392 -0.22696 0.06309 -0.09177 21 1PZ 0.03405 -0.03769 0.02127 -0.05283 0.07417 22 7 C 1S 0.30194 0.27563 0.10349 -0.14666 0.19190 23 1PX 0.08456 -0.16800 -0.14109 0.00149 -0.04891 24 1PY -0.14294 0.05071 0.14544 0.10893 -0.12684 25 1PZ 0.09579 -0.12554 -0.13064 -0.02705 0.00518 26 8 H 1S -0.12568 -0.06554 -0.24985 -0.04261 0.05752 27 9 H 1S -0.12721 0.19356 0.05817 0.12443 -0.15396 28 10 H 1S 0.15056 0.18166 0.05575 -0.11075 0.16359 29 11 S 1S -0.04025 0.03293 -0.00677 -0.41647 -0.30999 30 1PX 0.01671 -0.03054 -0.00519 -0.01564 -0.02092 31 1PY 0.00274 -0.03436 0.01494 -0.00276 -0.00060 32 1PZ -0.05376 0.07894 -0.02591 -0.08776 -0.00340 33 1D 0 -0.00178 0.00710 -0.00204 -0.00189 0.00133 34 1D+1 0.00519 -0.00550 0.00103 0.00489 -0.00107 35 1D-1 0.00822 0.00405 0.00033 0.01274 -0.00116 36 1D+2 -0.00408 0.01051 0.00029 -0.00765 -0.00642 37 1D-2 -0.00227 0.00062 -0.00223 -0.00005 0.00124 38 12 O 1S 0.05730 -0.05193 -0.03171 0.41814 0.29709 39 1PX -0.03527 -0.04911 0.00435 -0.07436 -0.01827 40 1PY 0.03721 0.03398 -0.03257 0.25318 0.15707 41 1PZ 0.00901 0.05787 -0.01114 -0.02179 -0.04154 42 13 O 1S 0.06569 -0.01841 -0.00147 0.40043 0.31349 43 1PX 0.00669 -0.00848 -0.00029 -0.03164 -0.03586 44 1PY 0.00564 -0.00715 0.00764 -0.14192 -0.15202 45 1PZ -0.01139 0.02217 -0.01042 -0.13657 -0.11187 46 14 C 1S -0.33198 0.31797 -0.16511 -0.09027 0.23979 47 1PX 0.02964 0.09545 -0.07802 -0.16664 0.10622 48 1PY 0.00325 0.02336 0.14304 -0.01668 0.00496 49 1PZ 0.01046 0.05889 -0.08026 -0.02336 0.13810 50 15 H 1S -0.13514 0.20959 -0.07438 -0.10492 0.18005 51 16 H 1S -0.14840 0.15595 -0.17931 -0.06043 0.15030 52 17 C 1S 0.36734 0.27439 -0.15003 0.12057 -0.20917 53 1PX -0.01724 0.09136 -0.02580 0.14433 -0.10427 54 1PY -0.00268 0.05759 -0.17515 0.07417 -0.11822 55 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07168 56 18 H 1S 0.15468 0.19281 -0.06941 0.12462 -0.16436 57 19 H 1S 0.16780 0.13578 -0.17392 0.08551 -0.13455 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54224 1 1 C 1S -0.10235 -0.02699 0.20189 0.05867 0.02349 2 1PX -0.15136 0.08176 0.16007 -0.10866 -0.12588 3 1PY 0.05274 0.27294 -0.03034 0.07566 0.08718 4 1PZ -0.09879 -0.01191 0.05986 0.20838 -0.02663 5 2 C 1S -0.09191 -0.02705 -0.21224 -0.01087 0.06882 6 1PX -0.11653 0.17183 -0.10943 -0.11275 -0.09370 7 1PY -0.15450 -0.16605 -0.14003 0.01968 -0.13584 8 1PZ -0.02317 0.17010 -0.05935 0.21461 0.02856 9 3 H 1S -0.17608 0.10699 -0.24340 -0.02856 0.06256 10 4 C 1S -0.00623 0.07846 -0.18114 -0.00665 -0.00799 11 1PX -0.11171 -0.19920 -0.05130 -0.07873 0.04859 12 1PY 0.22490 -0.20042 0.18746 0.05294 -0.05417 13 1PZ -0.12770 -0.07265 -0.10221 0.08088 0.08921 14 5 C 1S -0.00554 0.08366 0.17285 0.01092 0.01842 15 1PX -0.00731 -0.23838 -0.00768 -0.08596 0.03993 16 1PY -0.27420 0.02792 0.20121 0.05556 0.01561 17 1PZ 0.07678 -0.16299 -0.07579 0.05892 0.05471 18 6 C 1S -0.03862 -0.03062 -0.19098 -0.01706 -0.01860 19 1PX 0.30359 0.01615 0.14039 -0.04005 -0.10124 20 1PY 0.00754 0.30610 -0.03169 0.03912 0.03077 21 1PZ 0.20132 -0.07349 0.09183 0.05561 -0.04725 22 7 C 1S -0.03724 -0.02565 0.18476 0.01434 -0.02111 23 1PX 0.25920 0.12180 -0.10282 -0.04048 -0.13810 24 1PY 0.22768 -0.24831 -0.12716 -0.01220 -0.11620 25 1PZ 0.11136 0.14844 -0.04246 0.07608 -0.02675 26 8 H 1S -0.18347 0.11601 0.24063 0.03703 -0.00023 27 9 H 1S -0.25331 0.02634 -0.21262 -0.00544 0.07163 28 10 H 1S -0.25523 0.03184 0.21009 0.02035 0.12003 29 11 S 1S 0.03076 -0.00739 0.01931 -0.00651 0.07334 30 1PX 0.00190 -0.06361 -0.04077 0.39714 0.22157 31 1PY -0.03503 0.00450 -0.02771 0.18231 -0.31001 32 1PZ 0.08729 0.08977 -0.00880 -0.21483 -0.00534 33 1D 0 0.00268 -0.00281 0.00172 0.01159 0.01563 34 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01174 35 1D-1 0.01246 0.01548 0.00858 -0.01637 0.06066 36 1D+2 0.00076 0.00395 0.00909 -0.03261 -0.01035 37 1D-2 0.00188 -0.00698 0.00374 0.00078 0.02737 38 12 O 1S 0.01546 -0.02770 0.00336 -0.09500 0.27030 39 1PX -0.02266 -0.07669 -0.04014 0.45805 0.05689 40 1PY 0.06263 -0.00542 0.04555 -0.12533 0.48187 41 1PZ 0.09601 0.13697 0.01604 -0.15934 -0.00989 42 13 O 1S 0.00676 0.05624 -0.05065 0.08546 -0.25823 43 1PX 0.00314 -0.04409 -0.01650 0.29458 0.30359 44 1PY -0.02288 -0.05172 0.05081 0.00570 0.20713 45 1PZ 0.04025 0.00126 0.03795 -0.26855 0.35890 46 14 C 1S 0.06817 -0.05981 -0.02750 0.04057 -0.01651 47 1PX 0.25315 0.06644 -0.26010 -0.09833 0.07578 48 1PY 0.02635 0.32437 0.11961 0.11913 -0.06309 49 1PZ 0.14570 -0.02010 -0.21407 0.22716 0.09514 50 15 H 1S 0.18854 0.14150 -0.11893 0.11838 0.02541 51 16 H 1S 0.07794 -0.21221 -0.17339 -0.02490 0.06878 52 17 C 1S 0.06471 -0.05334 0.01702 0.04895 -0.03257 53 1PX 0.22171 0.17254 0.20527 -0.07223 0.13470 54 1PY 0.15021 -0.20816 0.29056 0.13086 -0.00046 55 1PZ 0.09532 0.21580 -0.00982 0.19795 0.06714 56 18 H 1S 0.19353 0.16451 0.10394 0.08818 0.09168 57 19 H 1S 0.07235 -0.22063 0.18057 0.03611 -0.04284 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S 0.03924 0.04623 -0.03070 0.01779 -0.04980 2 1PX -0.21358 -0.15752 0.19045 0.15517 -0.01940 3 1PY -0.03502 -0.03190 -0.13926 0.07410 -0.14787 4 1PZ -0.14799 -0.08099 0.08460 0.01858 0.20637 5 2 C 1S 0.02354 -0.04401 -0.02539 -0.00998 -0.05469 6 1PX -0.17807 0.17288 0.15889 -0.01770 -0.13874 7 1PY -0.12350 0.06528 0.24168 -0.02062 0.22700 8 1PZ -0.05127 0.06960 0.03757 -0.13008 0.01357 9 3 H 1S 0.02159 -0.29554 -0.05240 0.08176 0.12641 10 4 C 1S 0.02371 0.05970 -0.02714 0.05497 0.06996 11 1PX 0.18498 -0.11660 -0.03921 -0.06135 0.08351 12 1PY 0.06858 0.40589 0.02038 -0.12804 -0.03328 13 1PZ 0.10023 -0.17736 -0.07201 -0.05219 0.21986 14 5 C 1S 0.01953 -0.06579 0.01677 -0.06880 0.04243 15 1PX 0.14721 -0.06065 -0.08302 0.07915 0.08199 16 1PY 0.17202 0.40637 -0.01151 -0.10186 0.18464 17 1PZ 0.06758 -0.17326 -0.05852 0.00146 0.14732 18 6 C 1S -0.03618 -0.03058 0.01383 0.05908 0.02613 19 1PX -0.20449 -0.23929 0.18040 -0.03972 -0.03058 20 1PY -0.11150 -0.06664 -0.04202 0.00146 -0.28758 21 1PZ -0.09220 -0.14966 0.11781 -0.08939 0.20258 22 7 C 1S -0.02189 0.03191 0.05397 -0.04950 0.00716 23 1PX -0.17889 0.23986 0.09825 0.12995 -0.09940 24 1PY -0.04142 0.11245 0.13245 0.02541 0.34000 25 1PZ -0.10207 0.12751 0.00218 0.02967 -0.01310 26 8 H 1S 0.09197 0.29318 0.02058 -0.10804 0.09912 27 9 H 1S 0.13009 0.17892 -0.15484 0.09510 -0.07939 28 10 H 1S 0.11439 -0.17791 -0.09189 -0.11133 -0.13536 29 11 S 1S 0.07598 -0.00165 0.08334 0.05284 -0.02536 30 1PX 0.04425 0.00843 0.24939 0.12814 -0.11597 31 1PY 0.07904 -0.05541 -0.06363 -0.05503 -0.05337 32 1PZ 0.34108 -0.00643 0.24267 0.13856 -0.02367 33 1D 0 -0.04886 0.00611 -0.04647 -0.01242 0.00824 34 1D+1 -0.01745 0.00049 -0.03381 -0.02081 0.01474 35 1D-1 0.01020 0.00269 0.02951 0.00881 0.02578 36 1D+2 -0.04064 0.00250 -0.05450 -0.01553 0.00856 37 1D-2 -0.00595 0.00168 0.00107 0.00289 0.00702 38 12 O 1S -0.08576 0.05083 0.05643 0.05393 0.03584 39 1PX 0.12504 -0.02926 0.23412 0.11560 -0.12696 40 1PY -0.12753 0.06854 0.09115 0.10258 0.05872 41 1PZ 0.40039 -0.05071 0.28478 0.05760 0.02342 42 13 O 1S 0.20916 -0.04070 0.06785 0.02786 -0.06068 43 1PX -0.03611 0.02998 0.24968 0.14099 -0.10618 44 1PY -0.37225 0.03577 -0.27031 -0.14074 0.12735 45 1PZ 0.02273 0.05635 0.17379 0.10458 0.08070 46 14 C 1S -0.06370 0.02047 -0.01733 0.02975 -0.02585 47 1PX 0.20487 0.13084 -0.18690 -0.00427 -0.06028 48 1PY 0.00231 0.02106 -0.13425 0.43045 0.38996 49 1PZ 0.02508 0.09371 -0.20413 -0.08178 0.05960 50 15 H 1S 0.07322 0.09722 -0.20745 0.17895 0.18928 51 16 H 1S 0.00481 0.02793 0.00582 -0.28423 -0.27248 52 17 C 1S -0.02747 -0.02141 0.01517 -0.03228 -0.04343 53 1PX 0.13836 -0.10993 -0.10628 -0.15891 0.01845 54 1PY 0.10642 -0.08591 -0.26426 0.25789 -0.12934 55 1PZ 0.09406 -0.08808 0.07885 -0.37964 0.16320 56 18 H 1S 0.12433 -0.11240 -0.01224 -0.27507 0.09291 57 19 H 1S 0.01213 -0.01753 -0.18779 0.29812 -0.17248 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S 0.02286 -0.05793 -0.00768 0.00235 0.01047 2 1PX -0.08807 0.26408 0.00385 0.03822 -0.01317 3 1PY 0.08960 0.09184 -0.01497 0.34541 0.09023 4 1PZ 0.21228 0.04254 0.10926 -0.05561 -0.02376 5 2 C 1S 0.02277 0.06337 0.00117 0.01130 0.01116 6 1PX -0.14889 -0.27709 -0.01806 0.11970 0.10697 7 1PY 0.06823 -0.04897 -0.01527 -0.28997 -0.06186 8 1PZ 0.27286 -0.08626 -0.15349 0.15401 0.04635 9 3 H 1S -0.06657 0.01353 -0.04370 0.24686 0.05705 10 4 C 1S -0.02773 -0.00489 -0.00715 -0.01802 -0.00694 11 1PX -0.25205 -0.22489 -0.18192 -0.06704 -0.02082 12 1PY 0.09016 -0.15399 0.06951 -0.30207 -0.05383 13 1PZ 0.17329 -0.21058 0.14175 0.10400 0.06672 14 5 C 1S -0.03334 0.00306 0.00502 -0.01064 -0.01873 15 1PX -0.22456 0.26391 0.03540 -0.10727 -0.08862 16 1PY -0.01652 0.07985 -0.01500 0.25276 0.05096 17 1PZ 0.25866 0.18730 0.11839 -0.09243 -0.05123 18 6 C 1S 0.00548 0.02910 0.00094 0.01795 0.00650 19 1PX -0.19348 -0.25695 -0.15987 0.03875 0.02857 20 1PY 0.20739 -0.09998 0.07019 -0.25499 -0.03233 21 1PZ 0.22890 -0.15153 0.08852 0.17808 0.08668 22 7 C 1S -0.00162 -0.03048 -0.00689 0.01486 0.00819 23 1PX -0.11082 0.28667 -0.07783 -0.02793 -0.05023 24 1PY -0.03924 0.07540 0.01387 0.31419 0.07634 25 1PZ 0.32496 0.08943 0.24452 -0.01795 0.02501 26 8 H 1S -0.07572 -0.03091 -0.05132 0.24625 0.06161 27 9 H 1S 0.04222 0.24985 0.07416 -0.12846 -0.06262 28 10 H 1S 0.01967 -0.23744 -0.01760 -0.17210 -0.02069 29 11 S 1S 0.00177 -0.01397 0.02030 0.01518 0.00921 30 1PX -0.15969 -0.01861 0.05210 0.01905 0.00137 31 1PY -0.07426 0.01700 0.04476 -0.01180 0.07675 32 1PZ 0.14038 -0.02930 -0.01629 0.00643 0.02169 33 1D 0 -0.05229 0.00898 0.03634 -0.01723 0.07006 34 1D+1 0.02178 0.00643 -0.03871 -0.01337 0.02854 35 1D-1 -0.01104 0.00249 0.07588 -0.03893 0.12101 36 1D+2 -0.03279 0.00838 0.02052 -0.00538 0.04005 37 1D-2 0.02980 0.03581 -0.12942 -0.04129 0.10624 38 12 O 1S 0.04374 -0.00140 -0.04442 -0.00841 -0.00584 39 1PX -0.01548 0.14035 -0.46448 -0.11597 0.32816 40 1PY -0.02689 0.04922 -0.08799 -0.08737 0.26548 41 1PZ 0.03714 0.00684 0.34562 -0.12982 0.51016 42 13 O 1S -0.00496 -0.00505 0.01090 0.01009 0.00142 43 1PX -0.26804 -0.10773 0.47246 0.13606 -0.32083 44 1PY -0.14351 0.07519 0.11361 -0.15199 0.45474 45 1PZ 0.29542 -0.04262 -0.29308 0.03713 -0.28751 46 14 C 1S -0.01310 0.05462 0.01167 -0.02087 -0.01033 47 1PX -0.09836 -0.16784 -0.10501 0.05103 0.03001 48 1PY -0.10082 -0.12021 -0.04602 -0.17566 -0.06267 49 1PZ 0.01524 -0.19126 0.02750 -0.00381 0.00911 50 15 H 1S -0.10200 -0.16645 -0.05026 -0.10171 -0.02814 51 16 H 1S 0.05073 0.04596 0.02530 0.13928 0.04936 52 17 C 1S 0.00245 -0.03783 -0.02889 -0.02394 -0.01986 53 1PX -0.18269 0.15932 0.14569 0.05429 -0.04853 54 1PY 0.14394 0.09793 -0.07623 0.13266 0.01238 55 1PZ -0.00646 0.21898 -0.17702 -0.08383 -0.15183 56 18 H 1S -0.11056 0.18916 -0.02596 -0.05164 -0.11270 57 19 H 1S 0.10692 -0.05577 -0.00489 0.12877 0.06985 26 27 28 29 30 O O O O V Eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 -0.03545 1 1 C 1S 0.01650 0.01241 0.00863 0.00430 0.01238 2 1PX -0.15781 -0.01315 -0.13220 -0.05233 0.17917 3 1PY 0.11688 0.02545 0.05740 0.01482 -0.04836 4 1PZ 0.35684 -0.01769 0.22643 0.14528 -0.30004 5 2 C 1S 0.01276 0.00723 0.00845 0.00244 0.00354 6 1PX -0.01362 -0.20925 -0.16366 0.11154 0.03909 7 1PY -0.03582 0.09706 0.08307 -0.06938 -0.03797 8 1PZ 0.01102 0.37547 0.25467 -0.17926 -0.05784 9 3 H 1S 0.00652 0.00870 -0.00155 -0.00515 0.00701 10 4 C 1S -0.02150 0.00095 -0.00419 -0.01102 -0.00904 11 1PX -0.10363 0.25597 -0.05745 0.15899 0.13984 12 1PY -0.01863 -0.10355 0.01735 -0.07868 -0.07098 13 1PZ 0.06151 -0.37371 0.07638 -0.27850 -0.23031 14 5 C 1S 0.00056 -0.01733 -0.00361 0.00973 -0.01195 15 1PX 0.20841 -0.19972 0.07454 -0.14288 0.16013 16 1PY -0.07397 0.07091 -0.03700 0.07154 -0.07352 17 1PZ -0.28628 0.22094 -0.12028 0.24814 -0.27251 18 6 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 19 1PX 0.21285 -0.00207 0.16249 -0.16615 -0.09778 20 1PY -0.10773 0.01228 -0.06427 0.06282 0.04287 21 1PZ -0.34335 0.04011 -0.24040 0.23780 0.15012 22 7 C 1S 0.00449 0.00096 0.00159 0.00369 0.00034 23 1PX 0.10428 0.22122 0.05881 0.13546 -0.19448 24 1PY -0.01531 -0.09229 -0.02311 -0.05194 0.08150 25 1PZ -0.09669 -0.35662 -0.08215 -0.18442 0.29677 26 8 H 1S 0.00690 0.00637 -0.00268 0.00190 0.00493 27 9 H 1S 0.01172 -0.01740 -0.00074 0.00583 -0.00293 28 10 H 1S -0.02954 0.00572 -0.00169 -0.00650 -0.00267 29 11 S 1S -0.12820 -0.12417 0.40082 0.22247 0.06943 30 1PX -0.05684 -0.10190 0.09578 0.19456 0.18832 31 1PY 0.01826 -0.02368 -0.07422 0.03706 -0.05010 32 1PZ -0.07167 -0.01446 0.26012 0.00760 -0.01104 33 1D 0 -0.08086 -0.00550 0.11072 0.00086 -0.01033 34 1D+1 0.02486 -0.01595 0.00136 0.03538 0.03050 35 1D-1 0.07681 0.08473 -0.10799 -0.06420 0.00147 36 1D+2 -0.11434 -0.04966 0.22882 0.08427 0.05576 37 1D-2 -0.00824 -0.06144 -0.01245 0.02908 -0.02788 38 12 O 1S -0.01920 0.04051 0.03103 -0.05291 0.04925 39 1PX -0.04154 -0.20499 -0.26782 -0.04643 -0.20258 40 1PY -0.17936 -0.08999 0.29803 0.10153 0.02074 41 1PZ 0.25902 0.25072 -0.12142 -0.05767 0.10052 42 13 O 1S -0.02272 -0.01577 0.01666 0.00309 -0.01201 43 1PX -0.05389 0.20833 -0.11636 -0.22849 -0.11336 44 1PY 0.02667 0.14322 -0.12523 -0.15786 -0.02196 45 1PZ 0.29372 -0.00887 -0.38178 -0.00849 -0.01168 46 14 C 1S -0.03820 0.00161 -0.02785 -0.05734 -0.04041 47 1PX -0.29371 0.01894 -0.01832 -0.28197 -0.21127 48 1PY -0.04282 0.00256 -0.02825 -0.00178 0.01420 49 1PZ 0.38781 0.01221 -0.03800 0.39118 0.30782 50 15 H 1S -0.02399 0.00908 -0.06032 0.00567 0.03854 51 16 H 1S 0.05505 0.00594 -0.00524 0.01740 0.00935 52 17 C 1S -0.00846 -0.02847 -0.02556 0.01571 -0.03009 53 1PX 0.01660 -0.21295 -0.10184 0.24969 -0.32535 54 1PY 0.02214 0.14205 0.05445 -0.16353 0.20208 55 1PZ -0.03388 0.10923 0.07695 -0.25128 0.33662 56 18 H 1S -0.01372 -0.08124 -0.03797 0.01150 -0.01290 57 19 H 1S 0.02584 0.05517 0.00125 -0.01470 -0.00335 31 32 33 34 35 V V V V V Eigenvalues -- -0.00816 0.02267 0.03184 0.04512 0.09322 1 1 C 1S 0.00390 0.02479 0.00335 -0.02124 0.03617 2 1PX 0.14019 -0.11879 0.15330 0.10770 -0.19556 3 1PY -0.05254 0.05461 -0.05234 -0.06359 0.10299 4 1PZ -0.18628 0.21945 -0.28407 -0.17771 0.33789 5 2 C 1S 0.00756 -0.01521 -0.00802 0.02058 -0.03403 6 1PX -0.12990 0.10278 0.16410 -0.12427 0.19249 7 1PY 0.05623 -0.05376 -0.09450 0.05254 -0.08691 8 1PZ 0.19849 -0.16531 -0.26903 0.21033 -0.32643 9 3 H 1S -0.00156 -0.00077 0.00297 -0.00167 0.00679 10 4 C 1S 0.00662 -0.00195 -0.00826 -0.00243 -0.00427 11 1PX -0.05893 -0.01766 -0.25216 0.11402 0.18811 12 1PY 0.03434 0.00237 0.08453 -0.04845 -0.07515 13 1PZ 0.10440 0.02258 0.36244 -0.17610 -0.28376 14 5 C 1S 0.00198 0.00448 -0.00982 0.00287 0.00323 15 1PX -0.08935 0.06732 -0.26158 -0.09751 -0.19291 16 1PY 0.03865 -0.02719 0.10701 0.04221 0.08329 17 1PZ 0.13849 -0.08687 0.35888 0.15035 0.28938 18 6 C 1S -0.00140 0.00110 -0.00079 -0.00278 -0.00385 19 1PX 0.13507 -0.11992 0.13843 0.19239 0.18863 20 1PY -0.05654 0.04823 -0.06180 -0.08091 -0.07841 21 1PZ -0.20548 0.18173 -0.21113 -0.29355 -0.28911 22 7 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00571 23 1PX -0.02231 0.10042 0.14837 -0.21050 -0.18654 24 1PY 0.01021 -0.04322 -0.06141 0.08916 0.08108 25 1PZ 0.03395 -0.14840 -0.23545 0.32175 0.29074 26 8 H 1S -0.00026 -0.00037 0.00187 0.00145 -0.00712 27 9 H 1S 0.00122 0.00094 -0.00418 0.00198 0.00185 28 10 H 1S 0.00125 -0.00063 -0.00297 -0.00199 -0.00171 29 11 S 1S -0.04106 -0.17547 0.02150 -0.07279 0.00053 30 1PX 0.60132 0.42767 -0.02322 -0.01984 0.03213 31 1PY 0.12418 -0.12811 -0.08789 -0.06518 -0.15980 32 1PZ -0.32420 0.43629 0.12952 0.44779 -0.15182 33 1D 0 -0.05870 -0.00702 0.00177 0.01407 -0.02387 34 1D+1 0.03529 0.08704 0.01914 0.05620 -0.02738 35 1D-1 0.01616 0.06044 0.00057 0.04003 -0.06557 36 1D+2 0.02530 -0.12328 0.00466 -0.10653 0.01385 37 1D-2 0.01007 -0.02505 -0.02145 -0.00033 -0.03679 38 12 O 1S -0.01287 0.10002 0.04087 0.02244 0.04723 39 1PX -0.26870 -0.13191 -0.02219 0.08281 -0.00342 40 1PY -0.06697 -0.29553 -0.01174 -0.14226 -0.04265 41 1PZ 0.12901 -0.15772 -0.00550 -0.20521 0.09283 42 13 O 1S 0.00655 0.09226 -0.00045 0.07026 -0.05593 43 1PX -0.30385 -0.15154 0.00934 0.05161 -0.04900 44 1PY -0.03322 0.35073 0.03484 0.22898 -0.06991 45 1PZ 0.17779 0.00506 -0.05486 -0.04827 -0.05543 46 14 C 1S 0.05027 0.01458 -0.03757 -0.04600 0.02521 47 1PX 0.09941 0.10394 -0.16920 -0.15394 0.14513 48 1PY 0.00824 -0.00806 0.00570 -0.00333 0.00480 49 1PZ -0.14308 -0.16392 0.22982 0.19284 -0.16364 50 15 H 1S 0.04458 -0.02867 0.01936 0.00364 -0.02971 51 16 H 1S 0.00949 -0.00749 0.00119 -0.01246 0.00422 52 17 C 1S -0.00152 0.01107 -0.00552 0.01875 0.00566 53 1PX 0.10620 -0.07112 -0.21382 0.21114 -0.15279 54 1PY -0.06364 0.04332 0.12376 -0.12101 0.08021 55 1PZ -0.12095 0.08828 0.21773 -0.20435 0.13961 56 18 H 1S -0.02333 0.01801 0.00982 0.00286 0.01670 57 19 H 1S 0.01024 -0.00654 -0.01344 0.01730 -0.02408 36 37 38 39 40 V V V V V Eigenvalues -- 0.10418 0.14094 0.14312 0.15867 0.16930 1 1 C 1S 0.01250 0.11929 -0.14080 0.42699 0.23715 2 1PX -0.05217 -0.04944 0.34557 -0.12266 -0.13708 3 1PY 0.03128 0.47007 0.27434 0.17317 -0.21442 4 1PZ 0.07269 -0.15644 0.12484 -0.15341 -0.04140 5 2 C 1S -0.01694 -0.05883 -0.09470 -0.35229 -0.16148 6 1PX 0.05450 -0.21655 0.33504 0.10575 0.22107 7 1PY -0.02670 0.43065 0.09487 0.33764 -0.00222 8 1PZ -0.11313 -0.24824 0.17342 0.00379 0.15070 9 3 H 1S 0.00360 0.18397 0.02542 -0.04315 0.12126 10 4 C 1S -0.00214 0.05525 0.17342 -0.11804 -0.14736 11 1PX 0.03381 0.00693 0.30471 -0.10512 -0.28267 12 1PY -0.01606 0.16000 0.29364 -0.16935 -0.15198 13 1PZ -0.05687 -0.03384 0.13272 -0.01898 -0.14181 14 5 C 1S -0.00248 -0.10993 0.14091 0.12569 0.13902 15 1PX -0.04988 -0.15473 0.30727 0.16252 0.29309 16 1PY 0.02002 0.14361 0.03271 -0.05032 0.14343 17 1PZ 0.06299 -0.15685 0.20636 0.11827 0.15470 18 6 C 1S -0.00117 -0.05682 -0.00976 0.18097 -0.13098 19 1PX 0.03606 -0.03973 0.09457 0.09706 0.03390 20 1PY -0.01507 0.24190 0.10943 -0.30818 0.41389 21 1PZ -0.05727 -0.08430 0.02822 0.15095 -0.09152 22 7 C 1S 0.00069 0.06623 0.02310 -0.17005 0.16967 23 1PX -0.03540 -0.07473 0.11465 0.04571 -0.16700 24 1PY 0.01571 0.22726 0.06827 -0.33921 0.31228 25 1PZ 0.05119 -0.11623 0.05093 0.12185 -0.19648 26 8 H 1S -0.00298 -0.18691 -0.03162 0.02035 -0.17159 27 9 H 1S -0.00151 -0.10074 0.13693 0.08152 0.04775 28 10 H 1S -0.00103 0.05685 0.17095 -0.07458 -0.07712 29 11 S 1S 0.00723 -0.00152 0.00077 0.00154 0.00134 30 1PX -0.01010 0.00643 -0.00205 -0.00261 -0.00351 31 1PY 0.70633 -0.01081 0.00277 -0.00339 0.00226 32 1PZ 0.16320 0.00496 0.00804 0.00220 -0.00163 33 1D 0 0.12308 -0.00578 0.00023 -0.00167 0.00185 34 1D+1 0.03177 0.00079 0.00168 0.00326 0.00198 35 1D-1 0.24974 -0.00287 0.00310 -0.00173 -0.00005 36 1D+2 0.07039 -0.00421 0.00198 -0.00374 -0.00086 37 1D-2 0.14530 -0.00438 -0.00118 -0.00056 0.00201 38 12 O 1S -0.16442 0.00125 -0.00063 -0.00075 -0.00078 39 1PX -0.15172 0.00095 0.00123 0.00439 0.00106 40 1PY 0.28838 -0.01019 0.00342 -0.00161 0.00251 41 1PZ -0.14101 -0.00365 -0.00158 -0.00132 0.00138 42 13 O 1S 0.16918 -0.00086 0.00160 -0.00077 -0.00028 43 1PX 0.11595 -0.00400 0.00196 -0.00068 0.00113 44 1PY 0.11634 0.00289 0.00238 -0.00098 -0.00185 45 1PZ 0.29298 -0.00394 0.00041 -0.00251 -0.00006 46 14 C 1S -0.00098 0.02886 -0.06465 -0.10259 -0.06589 47 1PX 0.02019 -0.08692 0.13143 0.08401 0.05463 48 1PY -0.01282 0.08909 0.04133 0.01003 -0.07392 49 1PZ -0.03685 -0.02686 0.11082 0.05510 0.01521 50 15 H 1S -0.02013 -0.06527 -0.14939 0.00640 0.10038 51 16 H 1S 0.02148 0.14545 0.05879 0.09317 -0.05111 52 17 C 1S -0.01125 -0.03457 -0.10061 0.04832 0.02271 53 1PX -0.11106 0.03769 0.14713 0.02458 0.04124 54 1PY 0.05907 0.10120 0.13043 0.04352 0.00121 55 1PZ 0.09822 -0.09221 0.08773 -0.03711 0.04919 56 18 H 1S -0.00358 0.11424 -0.11382 -0.02933 -0.10502 57 19 H 1S -0.02014 -0.15601 0.04237 -0.12294 0.02149 41 42 43 44 45 V V V V V Eigenvalues -- 0.18170 0.18731 0.19371 0.20682 0.20817 1 1 C 1S 0.30723 -0.18701 -0.04021 -0.12103 -0.06487 2 1PX 0.26286 -0.28077 -0.12267 -0.20217 0.06491 3 1PY -0.15382 -0.07095 0.04140 0.04570 0.10551 4 1PZ 0.17095 -0.10924 -0.08080 -0.11639 0.03380 5 2 C 1S 0.26554 0.32851 -0.21284 0.05095 -0.07843 6 1PX -0.05549 0.27123 -0.17400 0.08530 0.13865 7 1PY 0.12099 0.20749 -0.16254 0.07656 0.00138 8 1PZ -0.07731 0.06175 -0.03814 0.01376 0.10783 9 3 H 1S -0.10690 -0.07507 0.11405 -0.05026 0.10802 10 4 C 1S -0.17960 0.02247 -0.27245 -0.21849 0.04201 11 1PX 0.14236 -0.05908 0.15229 0.29249 0.01179 12 1PY -0.17578 -0.07336 -0.04083 -0.10482 0.14863 13 1PZ 0.14893 -0.03271 0.11118 0.21648 -0.03323 14 5 C 1S -0.16543 -0.21548 -0.23319 0.22458 0.19206 15 1PX -0.08912 0.10831 0.14515 -0.13040 -0.01706 16 1PY 0.16885 0.15289 0.11889 -0.02855 -0.21893 17 1PZ -0.10981 0.04475 0.05742 -0.07656 0.04978 18 6 C 1S 0.08947 0.24737 -0.00681 -0.26391 -0.21081 19 1PX 0.06598 0.18945 0.28339 -0.03654 -0.08708 20 1PY 0.11812 0.07786 0.15721 -0.06156 -0.10805 21 1PZ 0.01280 0.09396 0.14590 -0.00453 -0.02546 22 7 C 1S 0.23112 -0.15232 0.03368 0.45043 0.02139 23 1PX 0.19464 0.00254 0.32820 0.11333 -0.06963 24 1PY -0.02140 -0.05341 0.13530 -0.12058 0.00647 25 1PZ 0.12879 0.02423 0.17645 0.10379 -0.04809 26 8 H 1S -0.08348 0.07012 0.11637 -0.18966 0.05197 27 9 H 1S -0.02482 -0.00740 0.31018 0.19348 0.09575 28 10 H 1S -0.04625 0.09882 0.31730 -0.32842 -0.06600 29 11 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00063 30 1PX -0.01084 0.00881 -0.00007 0.00323 -0.00422 31 1PY 0.00403 0.00200 -0.00270 -0.00100 -0.00161 32 1PZ 0.00389 -0.00382 -0.00130 -0.00078 -0.00020 33 1D 0 0.00599 -0.00261 -0.00169 -0.00328 -0.00207 34 1D+1 0.01023 -0.00237 -0.00162 -0.00383 0.00783 35 1D-1 -0.00156 0.00239 -0.00061 0.00223 -0.00133 36 1D+2 -0.00427 0.00325 0.00088 0.00121 0.00208 37 1D-2 -0.00265 -0.00333 0.00234 -0.00018 -0.00107 38 12 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00126 39 1PX -0.00796 -0.01167 0.00477 0.00099 -0.00519 40 1PY 0.00204 -0.00323 -0.00012 -0.00119 0.00080 41 1PZ -0.00044 0.00102 -0.00209 0.00019 -0.00326 42 13 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 43 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00291 44 1PY -0.00157 0.00094 -0.00004 0.00084 -0.00063 45 1PZ -0.00097 0.00207 -0.00100 -0.00061 -0.00186 46 14 C 1S -0.21978 0.11697 0.00826 0.04307 -0.11723 47 1PX 0.32474 -0.27318 -0.13143 -0.19514 -0.12430 48 1PY -0.19507 -0.02729 -0.01383 0.07321 -0.32760 49 1PZ 0.18296 -0.18489 -0.09216 -0.13482 -0.10604 50 15 H 1S 0.05924 0.16745 0.11024 0.08788 0.39011 51 16 H 1S -0.15247 -0.01722 0.02447 0.10380 -0.16908 52 17 C 1S -0.16202 -0.30277 0.12900 0.01382 -0.13623 53 1PX 0.04104 0.20980 -0.21602 0.13957 -0.23521 54 1PY 0.17280 0.30842 -0.19065 0.05850 0.14368 55 1PZ -0.08107 0.01694 -0.09516 0.10442 -0.30571 56 18 H 1S 0.17400 0.06997 0.10660 -0.17793 0.42296 57 19 H 1S -0.06979 -0.00525 -0.01808 0.01910 -0.18479 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22320 0.22499 1 1 C 1S 0.01242 0.12229 -0.05324 0.05868 -0.03707 2 1PX 0.02030 0.01559 -0.01070 -0.04536 0.03678 3 1PY 0.11368 -0.04358 -0.08812 -0.21349 0.01953 4 1PZ -0.00018 0.01889 -0.00906 0.01081 0.01379 5 2 C 1S -0.11419 0.08790 -0.03294 0.15167 0.06261 6 1PX -0.02413 0.02301 0.04299 0.11067 -0.06905 7 1PY 0.02253 0.20961 -0.09845 0.03897 -0.01994 8 1PZ -0.03502 -0.06928 0.08319 0.05717 -0.04280 9 3 H 1S -0.07836 0.32952 -0.17770 0.09403 0.18278 10 4 C 1S 0.07091 -0.21082 0.09559 -0.12082 0.04994 11 1PX 0.03608 -0.06341 0.02089 -0.13907 -0.09466 12 1PY -0.00715 0.15780 -0.09739 -0.04128 0.19642 13 1PZ 0.02208 -0.08082 0.04313 -0.07731 -0.11308 14 5 C 1S 0.12809 -0.21410 -0.06263 0.29183 -0.03346 15 1PX 0.01945 -0.05498 0.12035 -0.20755 -0.06654 16 1PY 0.22642 -0.37620 0.03907 0.00148 0.22511 17 1PZ -0.04716 0.07711 0.06568 -0.13883 -0.10911 18 6 C 1S 0.14882 -0.16176 0.02897 -0.25587 -0.09340 19 1PX -0.03026 0.00436 0.09714 -0.03484 0.36169 20 1PY -0.03447 0.02030 0.12862 -0.25002 -0.06243 21 1PZ -0.01305 -0.00368 0.02923 0.04820 0.25718 22 7 C 1S -0.04318 0.08828 0.15147 -0.23699 -0.05270 23 1PX 0.00894 -0.02616 -0.15487 0.18159 -0.23496 24 1PY -0.06453 -0.00139 -0.10117 0.21892 -0.20406 25 1PZ 0.02503 -0.01815 -0.07551 0.05982 -0.09849 26 8 H 1S -0.30529 0.45688 0.04461 -0.27128 -0.19292 27 9 H 1S -0.13286 0.11541 0.05545 0.20241 0.44769 28 10 H 1S 0.00339 -0.08822 -0.26993 0.39075 -0.23468 29 11 S 1S -0.00185 -0.00053 -0.00260 -0.00039 0.00116 30 1PX -0.00170 -0.00016 0.00499 0.00234 0.00452 31 1PY -0.00150 0.00048 -0.00457 -0.00033 0.00472 32 1PZ -0.00026 0.00069 -0.00143 -0.00082 -0.00146 33 1D 0 0.00110 0.00296 0.00116 0.00332 0.00222 34 1D+1 0.00424 0.00225 -0.00550 -0.00179 -0.00331 35 1D-1 -0.00071 0.00053 0.00161 0.00138 -0.00156 36 1D+2 0.00750 0.00175 0.00587 0.00172 0.00013 37 1D-2 -0.00055 -0.00314 -0.00947 -0.00642 0.00380 38 12 O 1S -0.00285 -0.00205 0.00013 -0.00016 -0.00045 39 1PX 0.00069 -0.00178 -0.00200 -0.00440 -0.00379 40 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00071 41 1PZ -0.00568 -0.00238 -0.00304 -0.00012 0.00283 42 13 O 1S 0.00000 0.00017 -0.00030 -0.00001 0.00129 43 1PX 0.00204 0.00033 -0.00321 -0.00187 -0.00165 44 1PY -0.00001 0.00020 0.00092 0.00008 0.00029 45 1PZ 0.00016 0.00031 0.00093 0.00085 0.00394 46 14 C 1S -0.13437 -0.10044 -0.03286 -0.03406 0.22562 47 1PX -0.08068 0.06194 0.03120 0.06852 0.08648 48 1PY -0.11001 0.06532 0.39540 0.21540 -0.11326 49 1PZ -0.08017 0.01928 0.01513 0.03284 0.11230 50 15 H 1S 0.21730 -0.01615 -0.29736 -0.16537 -0.16770 51 16 H 1S 0.04057 0.10649 0.38026 0.18487 -0.30057 52 17 C 1S -0.32182 -0.27061 -0.17354 -0.16203 -0.02751 53 1PX -0.09141 0.10701 -0.24309 0.00844 -0.00081 54 1PY -0.39235 -0.12381 -0.00464 0.08565 -0.04310 55 1PZ 0.13550 0.15480 -0.23590 -0.04554 0.02111 56 18 H 1S 0.16344 0.01919 0.43301 0.13901 0.02259 57 19 H 1S 0.58551 0.34774 -0.01361 0.03700 0.06178 51 52 53 54 55 V V V V V Eigenvalues -- 0.22677 0.23314 0.28454 0.29398 0.30002 1 1 C 1S -0.08243 -0.00732 -0.00134 0.00081 -0.00464 2 1PX -0.00155 -0.19975 -0.00015 0.00922 -0.00386 3 1PY -0.13873 0.05889 0.00030 0.00093 0.00265 4 1PZ 0.03087 -0.15319 -0.00415 -0.00997 -0.00264 5 2 C 1S 0.03135 -0.09646 0.00032 -0.00037 -0.00280 6 1PX 0.04564 0.10039 -0.00182 0.00140 0.00146 7 1PY -0.13441 0.08061 0.00183 -0.00043 -0.00211 8 1PZ 0.07605 0.05045 0.00300 -0.00070 -0.00022 9 3 H 1S 0.54487 0.00354 0.00009 -0.00057 0.00023 10 4 C 1S -0.35457 -0.12955 -0.00018 0.00137 0.00020 11 1PX 0.01063 0.08127 0.00016 -0.00038 0.00115 12 1PY 0.35762 -0.09005 0.00009 0.00134 0.00084 13 1PZ -0.08362 0.07785 0.00071 0.00179 0.00136 14 5 C 1S 0.05892 0.08121 -0.00019 0.00030 0.00093 15 1PX 0.07725 0.05576 0.00045 0.00032 0.00102 16 1PY 0.18393 -0.10203 -0.00023 -0.00008 0.00029 17 1PZ -0.00225 0.06683 -0.00038 0.00042 0.00107 18 6 C 1S 0.29390 0.02704 0.00010 0.00009 0.00035 19 1PX -0.10238 -0.17355 0.00004 0.00007 -0.00011 20 1PY -0.03666 0.01334 0.00009 -0.00003 0.00006 21 1PZ -0.05859 -0.11875 -0.00011 -0.00014 -0.00051 22 7 C 1S 0.04156 0.09340 0.00026 -0.00010 0.00050 23 1PX 0.07997 0.14215 0.00021 -0.00031 0.00029 24 1PY -0.23696 0.05171 -0.00012 -0.00019 -0.00050 25 1PZ 0.11540 0.07867 0.00009 -0.00025 0.00010 26 8 H 1S -0.15911 0.04138 0.00035 0.00000 -0.00032 27 9 H 1S -0.29225 -0.18601 -0.00008 -0.00006 -0.00037 28 10 H 1S -0.10476 0.05559 -0.00007 -0.00014 -0.00029 29 11 S 1S -0.00098 0.00070 -0.11266 -0.00197 0.07724 30 1PX 0.00001 0.01392 -0.00623 0.04045 -0.02240 31 1PY -0.00076 0.00730 -0.00366 0.00546 0.02702 32 1PZ -0.00009 -0.00516 0.00996 -0.01399 -0.06723 33 1D 0 0.00040 0.00254 0.47485 0.72215 0.23508 34 1D+1 -0.00202 -0.01266 0.42593 -0.50123 0.65152 35 1D-1 0.00155 -0.00170 -0.40684 -0.21820 0.10889 36 1D+2 0.00052 0.00422 0.55129 -0.40286 -0.51220 37 1D-2 -0.00149 0.00483 -0.00986 0.05344 -0.42983 38 12 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05329 39 1PX 0.00051 -0.00771 0.08300 -0.04253 0.00647 40 1PY -0.00024 -0.00323 -0.17079 -0.01520 0.15376 41 1PZ -0.00020 0.00426 0.11890 0.03329 -0.01162 42 13 O 1S -0.00032 0.00243 0.06194 0.00272 -0.04891 43 1PX 0.00052 -0.00563 0.10591 -0.07097 -0.04429 44 1PY 0.00031 0.00093 0.06561 -0.01463 -0.11420 45 1PZ -0.00066 0.00869 0.19193 0.05080 -0.06023 46 14 C 1S -0.03411 0.49668 0.00250 -0.01530 0.02163 47 1PX -0.01151 0.06917 -0.00425 -0.02664 0.01337 48 1PY 0.09840 -0.07411 0.00279 -0.00332 0.00391 49 1PZ -0.02212 0.15966 -0.00077 0.02030 -0.03082 50 15 H 1S -0.02274 -0.38524 -0.00162 0.00433 -0.00679 51 16 H 1S 0.09230 -0.44255 0.00070 0.00303 -0.00266 52 17 C 1S 0.04856 -0.16069 0.00777 -0.00196 -0.00291 53 1PX -0.04136 -0.07903 0.01340 -0.00480 -0.00952 54 1PY 0.06217 -0.05339 -0.00260 0.00314 -0.00071 55 1PZ -0.06615 -0.05624 -0.01231 0.00351 0.00694 56 18 H 1S 0.03139 0.20900 -0.00228 -0.00070 -0.00206 57 19 H 1S -0.10236 0.10508 -0.00096 -0.00006 0.00051 56 57 V V Eigenvalues -- 0.30517 0.33595 1 1 C 1S -0.00220 0.00024 2 1PX -0.00090 0.00078 3 1PY -0.00006 0.00125 4 1PZ -0.00104 -0.00049 5 2 C 1S 0.00064 0.00110 6 1PX 0.00329 -0.00084 7 1PY -0.00131 0.00189 8 1PZ -0.00161 0.00237 9 3 H 1S 0.00014 -0.00050 10 4 C 1S 0.00013 0.00050 11 1PX 0.00075 -0.00029 12 1PY 0.00034 0.00014 13 1PZ 0.00039 0.00043 14 5 C 1S 0.00058 0.00003 15 1PX -0.00008 0.00006 16 1PY -0.00001 -0.00010 17 1PZ 0.00016 -0.00014 18 6 C 1S -0.00011 -0.00004 19 1PX -0.00028 0.00005 20 1PY -0.00011 -0.00004 21 1PZ 0.00003 -0.00003 22 7 C 1S 0.00029 -0.00014 23 1PX 0.00025 -0.00016 24 1PY -0.00018 0.00002 25 1PZ 0.00003 -0.00015 26 8 H 1S -0.00044 0.00010 27 9 H 1S -0.00005 0.00002 28 10 H 1S -0.00010 0.00000 29 11 S 1S 0.02461 0.01351 30 1PX -0.00696 -0.00012 31 1PY -0.00352 -0.20605 32 1PZ -0.01750 -0.06915 33 1D 0 -0.12232 0.35737 34 1D+1 0.32355 0.12138 35 1D-1 -0.34357 0.72188 36 1D+2 -0.34770 0.14987 37 1D-2 0.77279 0.38906 38 12 O 1S -0.01360 0.08220 39 1PX -0.13164 0.01005 40 1PY 0.02263 -0.19439 41 1PZ 0.05269 -0.04872 42 13 O 1S -0.01752 -0.10321 43 1PX 0.11235 -0.00864 44 1PY -0.01230 -0.22138 45 1PZ -0.09108 -0.08853 46 14 C 1S 0.00463 0.00126 47 1PX 0.00422 0.00029 48 1PY 0.01423 0.00005 49 1PZ -0.00884 -0.00032 50 15 H 1S -0.00295 -0.00096 51 16 H 1S 0.00526 -0.00064 52 17 C 1S -0.01058 0.00609 53 1PX -0.01765 0.01733 54 1PY 0.00971 -0.00630 55 1PZ 0.01288 -0.01249 56 18 H 1S 0.00168 0.00662 57 19 H 1S 0.00106 0.00147 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09040 2 1PX -0.01932 0.90025 3 1PY 0.00627 0.01200 0.93292 4 1PZ 0.01004 0.04202 -0.00700 0.88482 5 2 C 1S 0.28239 -0.09978 0.44070 -0.15311 1.08719 6 1PX 0.07477 0.14965 0.07978 -0.17167 -0.01349 7 1PY -0.43078 0.09620 -0.51108 0.28226 -0.00781 8 1PZ 0.19352 -0.18703 0.32971 0.20792 0.01073 9 3 H 1S -0.01473 0.01850 0.00692 0.01221 0.04017 10 4 C 1S 0.27387 -0.29704 -0.34225 -0.11713 -0.01122 11 1PX 0.30205 -0.14723 -0.38080 -0.23166 -0.01236 12 1PY 0.36527 -0.38078 -0.30254 -0.09358 -0.02570 13 1PZ 0.10988 -0.21296 -0.07771 0.22309 -0.00303 14 5 C 1S -0.00902 0.00521 -0.00984 -0.00032 0.27507 15 1PX -0.01622 0.00162 -0.01961 0.00790 0.38423 16 1PY 0.01088 0.01027 0.01416 0.00121 -0.07098 17 1PZ -0.01253 0.01138 -0.01975 -0.01238 0.29030 18 6 C 1S -0.02481 0.01501 0.00190 0.01032 -0.00217 19 1PX -0.00837 -0.03235 0.01491 0.06266 -0.01594 20 1PY 0.00871 0.00222 -0.03095 -0.02710 -0.00784 21 1PZ -0.01632 0.06241 -0.02394 -0.08135 -0.00955 22 7 C 1S -0.00160 0.00001 0.00237 0.00177 -0.02497 23 1PX -0.01290 0.02423 0.01514 -0.02272 -0.00150 24 1PY -0.00770 -0.01152 0.01181 0.00580 -0.01895 25 1PZ -0.01149 -0.02006 0.01720 0.03948 -0.00552 26 8 H 1S 0.04045 -0.01134 0.05575 -0.01657 -0.01714 27 9 H 1S 0.00656 -0.00518 -0.00137 -0.00468 0.05029 28 10 H 1S 0.05088 -0.04608 -0.05286 -0.01946 0.00595 29 11 S 1S -0.00047 -0.04780 0.01525 0.08585 -0.00136 30 1PX -0.02079 -0.09393 0.01722 0.12174 0.00251 31 1PY 0.00125 0.00274 0.00494 0.00028 0.00261 32 1PZ 0.00103 0.00797 -0.00017 -0.01197 -0.00089 33 1D 0 -0.00275 0.00062 -0.00061 -0.00628 -0.00074 34 1D+1 -0.00497 -0.02547 0.00517 0.02723 0.00068 35 1D-1 0.00070 0.00375 -0.00016 -0.00547 0.00028 36 1D+2 0.00259 -0.01613 0.00609 0.03614 -0.00043 37 1D-2 0.00138 0.00704 -0.00251 -0.00879 0.00342 38 12 O 1S -0.00271 -0.00565 -0.00047 0.00527 -0.00005 39 1PX 0.01788 0.08627 -0.02253 -0.12218 0.00987 40 1PY 0.00630 -0.01753 0.00694 0.03875 0.00625 41 1PZ -0.00547 -0.03938 0.00961 0.06150 -0.00128 42 13 O 1S -0.00056 0.00425 -0.00028 -0.00749 0.00077 43 1PX 0.01433 0.06218 -0.01314 -0.08090 -0.00052 44 1PY -0.00250 0.02507 -0.00747 -0.04748 0.00110 45 1PZ -0.00247 -0.00634 0.00254 0.00664 0.00204 46 14 C 1S 0.31186 0.44221 -0.10582 0.19350 -0.01392 47 1PX -0.44482 -0.23649 0.07399 -0.63016 0.01554 48 1PY 0.11086 0.11818 0.09400 0.10235 -0.02424 49 1PZ -0.22931 -0.55313 0.14890 0.40465 0.00943 50 15 H 1S -0.00541 -0.02432 0.01989 0.02991 -0.01461 51 16 H 1S -0.00419 -0.01310 -0.01384 0.01175 0.05008 52 17 C 1S -0.01057 0.00787 -0.01493 -0.00963 0.31626 53 1PX 0.00709 0.03248 0.00926 -0.05054 -0.33842 54 1PY 0.01737 -0.03773 0.02066 0.02065 -0.37898 55 1PZ -0.01636 -0.02201 -0.00598 0.04079 -0.05209 56 18 H 1S -0.01534 0.01563 -0.02229 -0.01342 -0.01337 57 19 H 1S 0.05131 -0.01673 0.06762 -0.01337 -0.01229 6 7 8 9 10 6 1PX 1.00772 7 1PY -0.02292 0.98696 8 1PZ -0.05137 0.03019 1.06017 9 3 H 1S 0.01044 -0.05311 0.02595 0.83822 10 4 C 1S 0.00027 0.01466 -0.00786 0.56855 1.11259 11 1PX 0.00938 0.01681 -0.01711 0.15550 0.01900 12 1PY -0.01437 0.03036 -0.01982 -0.72474 -0.05912 13 1PZ -0.00385 0.01249 0.01435 0.29258 0.02940 14 5 C 1S -0.37027 0.05036 -0.27994 0.00867 -0.02102 15 1PX -0.32466 0.03557 -0.46811 0.00155 -0.00362 16 1PY 0.05210 0.09247 0.10595 -0.00291 0.01214 17 1PZ -0.44942 0.09291 -0.00933 0.00281 -0.00651 18 6 C 1S 0.00255 -0.00009 0.00479 0.04769 0.00153 19 1PX 0.00252 -0.00434 0.03536 0.01566 -0.00815 20 1PY 0.01744 0.00132 0.00138 -0.06611 0.00301 21 1PZ 0.02464 -0.01952 -0.01977 0.02792 -0.00491 22 7 C 1S 0.01410 0.01090 0.00734 -0.01514 0.31386 23 1PX -0.04072 0.02190 0.05336 -0.00912 0.40913 24 1PY 0.03362 -0.00780 -0.00940 -0.00467 -0.07373 25 1PZ 0.04604 -0.01324 -0.09698 -0.00854 0.29122 26 8 H 1S 0.02541 0.00449 0.01569 0.01118 0.00797 27 9 H 1S -0.05787 0.00698 -0.04463 -0.01189 0.03942 28 10 H 1S -0.00519 -0.00195 -0.00378 -0.01463 -0.02028 29 11 S 1S -0.00750 0.00314 0.01103 -0.00078 0.00148 30 1PX 0.04265 -0.01071 -0.06014 -0.00230 -0.00450 31 1PY 0.05111 -0.02411 -0.06672 0.00004 -0.00120 32 1PZ -0.06296 0.03547 0.09297 0.00005 0.00604 33 1D 0 -0.01554 0.00867 0.02121 0.00012 0.00195 34 1D+1 0.00401 -0.00185 -0.00585 -0.00026 -0.00018 35 1D-1 -0.00341 0.00333 0.00512 0.00013 0.00060 36 1D+2 -0.01246 0.00533 0.01715 -0.00053 -0.00017 37 1D-2 0.01470 -0.00363 -0.01751 0.00017 -0.00068 38 12 O 1S -0.03328 0.02169 0.04980 -0.00042 0.00124 39 1PX 0.02896 -0.01557 -0.04237 0.00199 -0.00193 40 1PY -0.01076 0.01017 0.01885 -0.00047 -0.00024 41 1PZ -0.01318 0.00853 0.01837 -0.00118 -0.00032 42 13 O 1S 0.00299 -0.00003 -0.00231 0.00030 0.00017 43 1PX -0.02325 0.00749 0.03322 0.00007 0.00248 44 1PY -0.01924 0.01403 0.03093 0.00016 0.00157 45 1PZ 0.03886 -0.01772 -0.05311 0.00064 -0.00272 46 14 C 1S -0.00563 0.01653 -0.01035 -0.01037 -0.02065 47 1PX -0.00671 -0.02209 0.03584 0.01188 0.02483 48 1PY 0.00787 0.02548 -0.01293 -0.00639 0.02121 49 1PZ 0.02087 -0.02839 -0.03288 -0.00030 0.00479 50 15 H 1S 0.00937 0.01063 -0.02900 0.00397 0.04962 51 16 H 1S 0.01476 -0.06259 0.02698 0.01874 -0.01861 52 17 C 1S 0.33581 0.36201 0.04650 -0.00669 0.02065 53 1PX 0.04198 -0.49199 -0.40428 0.00792 -0.02387 54 1PY -0.49965 -0.21641 0.13065 0.00629 -0.02133 55 1PZ -0.30972 0.07373 0.47616 -0.00304 0.00387 56 18 H 1S -0.01010 -0.02537 -0.00173 -0.00252 0.00346 57 19 H 1S -0.01621 -0.01124 -0.01381 0.00937 -0.00802 11 12 13 14 15 11 1PX 1.01257 12 1PY -0.02671 1.06607 13 1PZ -0.02694 -0.02145 1.05183 14 5 C 1S 0.00112 -0.01416 0.00537 1.10926 15 1PX -0.09570 0.02493 0.12039 -0.00787 0.96205 16 1PY 0.03006 -0.01048 -0.05937 0.06391 -0.00942 17 1PZ 0.11481 -0.05766 -0.19206 -0.02557 0.00528 18 6 C 1S 0.00534 -0.01156 0.00674 0.31407 -0.30618 19 1PX 0.00262 0.00899 0.01597 0.32165 0.05916 20 1PY -0.01681 0.01549 -0.02037 0.37789 -0.44153 21 1PZ 0.02546 -0.00282 -0.00858 0.10819 -0.42595 22 7 C 1S -0.40062 0.09964 -0.28731 0.00211 -0.00080 23 1PX -0.13892 0.01407 -0.67172 -0.00683 0.01130 24 1PY 0.01105 0.13533 0.21084 -0.00466 0.01376 25 1PZ -0.66941 0.21160 0.39099 -0.00004 -0.01161 26 8 H 1S 0.00032 0.00250 -0.00104 0.56958 -0.12627 27 9 H 1S -0.04440 0.01103 -0.03067 -0.01826 0.00485 28 10 H 1S 0.01547 -0.00810 0.01021 0.03964 -0.03312 29 11 S 1S -0.00296 0.00471 0.00833 0.00352 -0.00848 30 1PX 0.01493 -0.01164 -0.03041 -0.00064 -0.01315 31 1PY 0.00639 -0.00577 -0.01353 0.00110 0.00205 32 1PZ -0.01593 0.01640 0.03703 -0.00135 -0.00121 33 1D 0 -0.00341 0.00371 0.00857 0.00000 -0.00088 34 1D+1 0.00256 -0.00042 -0.00331 0.00003 -0.00195 35 1D-1 0.00099 -0.00018 -0.00088 -0.00053 -0.00012 36 1D+2 -0.00159 0.00055 0.00201 0.00167 -0.00544 37 1D-2 0.00127 -0.00124 -0.00285 -0.00087 0.00139 38 12 O 1S -0.00298 0.00373 0.00730 0.00023 -0.00290 39 1PX 0.00078 -0.00515 -0.00551 -0.00716 0.01863 40 1PY -0.00257 0.00037 0.00302 0.00167 -0.00555 41 1PZ 0.00248 -0.00072 -0.00449 0.00279 -0.00886 42 13 O 1S -0.00031 0.00072 0.00109 -0.00048 0.00068 43 1PX -0.00795 0.00397 0.01408 -0.00037 0.00837 44 1PY -0.00422 0.00401 0.00946 -0.00241 0.00188 45 1PZ 0.00903 -0.00709 -0.01842 -0.00036 0.00312 46 14 C 1S -0.01701 0.00059 -0.00793 0.01955 0.02974 47 1PX 0.00706 0.03171 0.02751 -0.03129 -0.01957 48 1PY 0.00283 0.00104 -0.00147 0.00940 0.00991 49 1PZ 0.02838 0.00697 -0.02898 -0.00661 -0.03783 50 15 H 1S 0.05379 0.04205 0.00459 0.00427 0.00292 51 16 H 1S -0.01214 -0.01788 -0.00424 -0.00568 -0.00857 52 17 C 1S 0.02217 0.02576 0.00318 -0.01867 -0.00595 53 1PX -0.00260 -0.03996 -0.04037 0.01912 0.02650 54 1PY -0.03420 -0.01726 0.01377 -0.00311 0.00080 55 1PZ -0.01847 0.01479 0.03562 0.01696 -0.00758 56 18 H 1S 0.00321 0.00465 0.00017 0.05164 0.06275 57 19 H 1S -0.00829 -0.01248 -0.00224 -0.01833 -0.01909 16 17 18 19 20 16 1PY 1.04598 17 1PZ -0.03124 0.96193 18 6 C 1S -0.38863 -0.09089 1.10590 19 1PX -0.44373 -0.42364 -0.05886 1.06236 20 1PY -0.26538 0.03291 0.00309 -0.01548 0.98571 21 1PZ 0.03517 0.59927 -0.03856 0.01085 0.00633 22 7 C 1S 0.01085 -0.00362 0.26729 0.09409 -0.43266 23 1PX -0.01178 -0.00820 -0.07789 0.14245 0.09029 24 1PY 0.01922 0.01031 0.43898 0.09035 -0.52985 25 1PZ -0.00494 0.02531 -0.17108 -0.17220 0.30421 26 8 H 1S 0.73269 -0.29287 -0.01807 -0.01341 -0.01271 27 9 H 1S 0.01441 -0.00290 0.57179 -0.64672 0.09638 28 10 H 1S -0.04244 -0.00967 -0.02011 -0.00524 0.02365 29 11 S 1S 0.00504 0.02339 -0.00031 0.00372 -0.00202 30 1PX 0.00559 0.01701 0.00014 -0.02046 0.00856 31 1PY -0.00045 -0.00096 -0.00007 -0.01653 0.00650 32 1PZ -0.00042 -0.00091 0.00029 0.02697 -0.00988 33 1D 0 0.00040 0.00154 -0.00001 0.00586 -0.00229 34 1D+1 0.00085 0.00314 -0.00013 -0.00194 0.00081 35 1D-1 -0.00015 -0.00103 0.00017 0.00110 -0.00027 36 1D+2 0.00315 0.01304 -0.00007 0.00384 -0.00196 37 1D-2 -0.00091 -0.00492 0.00021 -0.00448 0.00219 38 12 O 1S 0.00136 0.00618 0.00024 0.01157 -0.00435 39 1PX -0.01061 -0.04922 0.00082 -0.01106 0.00571 40 1PY 0.00356 0.01349 0.00016 0.00424 -0.00194 41 1PZ 0.00520 0.02144 -0.00014 0.00276 -0.00168 42 13 O 1S -0.00053 -0.00253 0.00006 -0.00030 0.00037 43 1PX -0.00386 -0.01353 0.00019 0.01117 -0.00465 44 1PY -0.00183 -0.00934 0.00041 0.00894 -0.00278 45 1PZ -0.00147 -0.00664 -0.00004 -0.01607 0.00658 46 14 C 1S -0.00888 0.01222 0.00412 0.00127 0.00080 47 1PX -0.00026 -0.06102 -0.00660 0.00649 -0.00075 48 1PY -0.00095 0.00926 0.00289 -0.00069 -0.00004 49 1PZ 0.01457 0.04037 -0.00436 -0.01492 0.00558 50 15 H 1S -0.00083 0.00793 -0.00196 -0.00737 0.00484 51 16 H 1S 0.00327 -0.00521 -0.00127 -0.00122 -0.00166 52 17 C 1S -0.01408 -0.00810 0.02349 0.01518 0.02793 53 1PX -0.01321 -0.01494 -0.02141 -0.08538 0.00477 54 1PY 0.00061 0.02760 -0.01729 0.02700 -0.03836 55 1PZ 0.00396 0.02980 -0.00605 0.07200 -0.03707 56 18 H 1S -0.00565 0.02935 -0.00788 -0.00967 -0.00844 57 19 H 1S 0.00649 -0.00769 0.00411 0.00372 0.00252 21 22 23 24 25 21 1PZ 1.05512 22 7 C 1S 0.18228 1.10847 23 1PX -0.17173 -0.04917 0.99537 24 1PY 0.30749 -0.04584 0.04716 1.00994 25 1PZ 0.16821 -0.01861 0.02844 0.00839 0.94450 26 8 H 1S -0.00626 0.04822 -0.00998 0.06792 -0.02656 27 9 H 1S -0.45518 -0.01806 0.00109 -0.01916 0.00554 28 10 H 1S -0.01076 0.57063 -0.51621 -0.58327 -0.17875 29 11 S 1S -0.00670 0.00047 0.02373 -0.01007 -0.03484 30 1PX 0.03132 0.00030 0.02632 -0.01094 -0.03993 31 1PY 0.02494 -0.00002 -0.00124 0.00071 0.00257 32 1PZ -0.04000 -0.00053 -0.00302 0.00063 0.00187 33 1D 0 -0.00887 -0.00034 -0.00109 0.00029 0.00066 34 1D+1 0.00272 -0.00014 0.00549 -0.00249 -0.00895 35 1D-1 -0.00139 -0.00012 -0.00172 0.00071 0.00229 36 1D+2 -0.00632 0.00034 0.01154 -0.00471 -0.01647 37 1D-2 0.00727 0.00021 -0.00292 0.00138 0.00481 38 12 O 1S -0.01728 -0.00009 0.00229 -0.00112 -0.00403 39 1PX 0.01868 0.00040 -0.03477 0.01514 0.05323 40 1PY -0.00682 0.00045 0.01107 -0.00444 -0.01549 41 1PZ -0.00514 0.00025 0.01702 -0.00713 -0.02502 42 13 O 1S 0.00072 -0.00005 -0.00248 0.00103 0.00354 43 1PX -0.01669 -0.00048 -0.02004 0.00823 0.02959 44 1PY -0.01240 -0.00053 -0.01248 0.00504 0.01719 45 1PZ 0.02445 0.00026 -0.00169 0.00097 0.00350 46 14 C 1S 0.00105 0.02298 0.01427 0.00158 0.03881 47 1PX -0.01273 -0.02730 -0.08978 0.03192 0.06593 48 1PY 0.00400 0.00060 0.00820 -0.00130 -0.00482 49 1PZ 0.01701 -0.01017 0.07837 -0.03585 -0.14623 50 15 H 1S 0.00836 -0.00618 -0.00082 -0.00319 -0.01711 51 16 H 1S 0.00007 0.00476 0.00734 0.00024 0.00048 52 17 C 1S 0.01810 0.00401 -0.00258 0.00222 0.00683 53 1PX 0.09840 -0.00462 -0.01867 0.00593 0.02890 54 1PY -0.07270 -0.00664 0.01117 -0.00885 -0.01993 55 1PZ -0.11627 -0.00045 0.01545 -0.00683 -0.02509 56 18 H 1S -0.00327 -0.00223 -0.00557 -0.00039 0.00943 57 19 H 1S 0.00327 -0.00146 0.00131 -0.00038 -0.00525 26 27 28 29 30 26 8 H 1S 0.85649 27 9 H 1S -0.01430 0.84640 28 10 H 1S -0.01421 -0.01123 0.85746 29 11 S 1S -0.00044 0.00096 0.00024 1.87479 30 1PX -0.00037 -0.00041 -0.00076 0.17424 0.83044 31 1PY 0.00068 0.00010 -0.00052 -0.04291 -0.00242 32 1PZ -0.00110 -0.00030 0.00165 0.20071 0.05600 33 1D 0 -0.00022 -0.00001 0.00043 0.06418 0.04170 34 1D+1 0.00001 0.00004 0.00018 0.01019 -0.04243 35 1D-1 -0.00018 -0.00017 0.00010 -0.08733 -0.04799 36 1D+2 -0.00023 0.00045 -0.00016 0.14925 0.06199 37 1D-2 0.00003 -0.00026 -0.00015 0.01049 0.01126 38 12 O 1S -0.00056 0.00004 0.00042 0.05174 -0.09429 39 1PX 0.00040 -0.00169 -0.00070 -0.00126 0.51493 40 1PY -0.00031 0.00041 -0.00024 -0.19465 0.33454 41 1PZ -0.00065 0.00058 -0.00014 -0.05904 -0.07648 42 13 O 1S 0.00001 -0.00015 0.00012 0.06760 -0.07447 43 1PX 0.00014 -0.00011 0.00017 -0.03181 0.55278 44 1PY -0.00018 -0.00068 0.00063 0.19263 -0.23770 45 1PZ 0.00044 -0.00016 -0.00057 0.06876 -0.21475 46 14 C 1S -0.00788 0.00514 -0.00756 0.00720 -0.08622 47 1PX 0.01117 -0.00780 0.01169 0.04953 -0.13807 48 1PY -0.00524 0.00104 -0.00004 -0.00151 -0.01878 49 1PZ 0.00350 -0.00092 0.00518 -0.09188 0.22363 50 15 H 1S -0.00295 0.00075 0.01036 -0.00989 -0.02303 51 16 H 1S 0.00896 -0.00011 -0.00416 0.00026 -0.00513 52 17 C 1S -0.01191 -0.00661 0.00551 0.01171 0.01066 53 1PX 0.00790 0.00682 -0.00639 0.07360 0.06070 54 1PY 0.00937 0.00661 -0.00395 -0.04442 -0.04109 55 1PZ -0.00448 0.00304 0.00063 -0.07140 -0.06095 56 18 H 1S 0.00440 0.01092 0.00040 0.00875 0.01090 57 19 H 1S 0.01965 -0.00377 -0.00076 0.00405 -0.00706 31 32 33 34 35 31 1PY 0.77145 32 1PZ -0.03136 0.85477 33 1D 0 -0.03857 -0.00512 0.07086 34 1D+1 -0.00054 -0.03348 0.00069 0.01595 35 1D-1 -0.06825 -0.07521 -0.01265 -0.00264 0.12724 36 1D+2 -0.04501 0.11822 0.09559 0.00714 -0.08195 37 1D-2 -0.04446 -0.00011 0.00807 0.02261 0.00371 38 12 O 1S 0.32837 -0.05463 -0.05772 -0.00185 0.01015 39 1PX 0.23699 -0.08888 -0.06232 0.01617 0.03656 40 1PY -0.58820 0.23582 0.17562 0.01292 0.01666 41 1PZ 0.11996 0.47514 -0.04794 -0.02528 0.33399 42 13 O 1S -0.26667 -0.23414 -0.01479 0.01268 0.09042 43 1PX -0.14467 -0.17607 -0.01616 -0.13608 0.11451 44 1PY -0.13926 -0.64951 0.12980 0.04438 0.25612 45 1PZ -0.52486 0.02982 -0.23896 0.01983 0.10067 46 14 C 1S -0.02482 0.08997 0.01897 -0.02114 -0.00265 47 1PX -0.05862 0.18388 0.04272 -0.03081 -0.00745 48 1PY 0.02596 0.02040 0.00924 -0.00584 0.01321 49 1PZ 0.08467 -0.21978 -0.04027 0.05026 0.01582 50 15 H 1S 0.01306 0.04235 0.01324 -0.00722 0.00989 51 16 H 1S -0.01602 0.01191 -0.00096 -0.00013 -0.00661 52 17 C 1S 0.02516 -0.02261 -0.00349 0.00166 -0.00497 53 1PX 0.02415 -0.02358 0.00221 0.01007 -0.00399 54 1PY -0.00830 0.00310 -0.00271 -0.00696 -0.00032 55 1PZ -0.00673 -0.01213 -0.00447 -0.01091 -0.00743 56 18 H 1S 0.02904 -0.02568 -0.00407 0.00027 -0.00515 57 19 H 1S 0.01112 0.00283 -0.00212 -0.00049 0.00260 36 37 38 39 40 36 1D+2 0.18486 37 1D-2 0.01158 0.07812 38 12 O 1S -0.10843 -0.02683 1.88459 39 1PX -0.17059 0.23769 -0.02671 1.62487 40 1PY 0.26613 0.14676 0.23187 0.03954 1.42176 41 1PZ -0.14788 -0.01236 -0.02731 0.05823 -0.02553 42 13 O 1S -0.08103 0.01680 0.04428 0.05041 -0.02952 43 1PX -0.15196 -0.24003 0.06043 -0.21589 -0.14272 44 1PY -0.01872 0.07572 -0.02130 0.05479 0.16832 45 1PZ -0.32527 0.06055 0.09447 0.13750 -0.10612 46 14 C 1S 0.00147 0.00124 0.00554 0.02731 0.00673 47 1PX 0.01088 -0.00361 0.02035 0.02065 0.02514 48 1PY 0.00190 -0.00194 -0.00704 0.00235 0.00713 49 1PZ -0.03630 0.00393 -0.02772 -0.02776 -0.05280 50 15 H 1S -0.01099 0.00105 -0.00150 0.02364 -0.00632 51 16 H 1S -0.00792 0.00133 0.00534 0.00526 -0.01565 52 17 C 1S 0.00039 0.00200 -0.01138 -0.03900 0.02453 53 1PX 0.03887 -0.00602 0.02874 -0.17763 0.10688 54 1PY -0.02661 0.00384 -0.02302 0.11836 -0.04943 55 1PZ -0.03675 0.00665 -0.03821 0.17003 -0.09134 56 18 H 1S -0.00270 0.00490 -0.00465 0.00146 0.02002 57 19 H 1S -0.00555 -0.00051 0.00260 -0.00582 0.00637 41 42 43 44 45 41 1PZ 1.71419 42 13 O 1S 0.09245 1.87481 43 1PX 0.08236 -0.03763 1.64450 44 1PY 0.22623 -0.20949 -0.00408 1.47319 45 1PZ -0.01902 -0.15362 0.01983 -0.12115 1.62936 46 14 C 1S -0.03293 0.00455 0.04215 0.02124 -0.03165 47 1PX -0.03609 0.00623 0.06759 0.02703 -0.06538 48 1PY -0.01368 0.00836 0.01192 0.00970 0.00866 49 1PZ 0.02105 0.00178 -0.09574 -0.00593 0.09645 50 15 H 1S -0.02035 0.01078 0.01888 0.02369 0.00458 51 16 H 1S 0.00177 -0.00052 0.00116 0.00496 -0.00636 52 17 C 1S 0.00838 0.00034 -0.00482 -0.01182 0.00886 53 1PX 0.09385 -0.00595 -0.03750 -0.03245 -0.00543 54 1PY -0.06175 0.00287 0.02489 0.01528 0.00594 55 1PZ -0.09003 0.00386 0.03676 0.01787 0.01609 56 18 H 1S 0.01916 0.00089 -0.00679 -0.01134 0.01288 57 19 H 1S 0.00620 0.00157 0.00316 0.00016 0.00099 46 47 48 49 50 46 14 C 1S 1.12811 47 1PX 0.06624 1.09158 48 1PY -0.01408 0.02405 1.17041 49 1PZ 0.00519 -0.04987 0.00385 1.13957 50 15 H 1S 0.55226 0.42012 0.57989 0.36531 0.82669 51 16 H 1S 0.54998 0.15219 -0.76335 0.22532 0.01238 52 17 C 1S -0.02319 -0.01407 -0.01744 0.01250 0.00277 53 1PX -0.03348 -0.11951 -0.00631 0.15291 0.01473 54 1PY 0.02343 0.06551 -0.00394 -0.10855 -0.01760 55 1PZ 0.01485 0.10368 -0.01565 -0.18467 -0.00337 56 18 H 1S 0.00270 -0.00412 0.01368 0.00087 0.04375 57 19 H 1S 0.00817 0.00533 0.00575 0.00087 -0.00054 51 52 53 54 55 51 16 H 1S 0.82642 52 17 C 1S 0.00981 1.13725 53 1PX 0.01175 0.02251 0.94293 54 1PY -0.00683 0.05715 0.01822 1.02693 55 1PZ -0.00248 0.02816 0.13031 -0.08680 0.99424 56 18 H 1S 0.00081 0.55876 0.56192 -0.02370 0.57742 57 19 H 1S 0.00391 0.55510 -0.08510 0.68784 -0.42325 56 57 56 18 H 1S 0.84889 57 19 H 1S -0.00752 0.85258 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09040 2 1PX 0.00000 0.90025 3 1PY 0.00000 0.00000 0.93292 4 1PZ 0.00000 0.00000 0.00000 0.88482 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08719 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00772 7 1PY 0.00000 0.98696 8 1PZ 0.00000 0.00000 1.06017 9 3 H 1S 0.00000 0.00000 0.00000 0.83822 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.01257 12 1PY 0.00000 1.06607 13 1PZ 0.00000 0.00000 1.05183 14 5 C 1S 0.00000 0.00000 0.00000 1.10926 15 1PX 0.00000 0.00000 0.00000 0.00000 0.96205 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.04598 17 1PZ 0.00000 0.96193 18 6 C 1S 0.00000 0.00000 1.10590 19 1PX 0.00000 0.00000 0.00000 1.06236 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98571 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05512 22 7 C 1S 0.00000 1.10847 23 1PX 0.00000 0.00000 0.99537 24 1PY 0.00000 0.00000 0.00000 1.00994 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.94450 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85649 27 9 H 1S 0.00000 0.84640 28 10 H 1S 0.00000 0.00000 0.85746 29 11 S 1S 0.00000 0.00000 0.00000 1.87479 30 1PX 0.00000 0.00000 0.00000 0.00000 0.83044 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.77145 32 1PZ 0.00000 0.85477 33 1D 0 0.00000 0.00000 0.07086 34 1D+1 0.00000 0.00000 0.00000 0.01595 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.12724 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.18486 37 1D-2 0.00000 0.07812 38 12 O 1S 0.00000 0.00000 1.88459 39 1PX 0.00000 0.00000 0.00000 1.62487 40 1PY 0.00000 0.00000 0.00000 0.00000 1.42176 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.71419 42 13 O 1S 0.00000 1.87481 43 1PX 0.00000 0.00000 1.64450 44 1PY 0.00000 0.00000 0.00000 1.47319 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62936 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12811 47 1PX 0.00000 1.09158 48 1PY 0.00000 0.00000 1.17041 49 1PZ 0.00000 0.00000 0.00000 1.13957 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82669 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.82642 52 17 C 1S 0.00000 1.13725 53 1PX 0.00000 0.00000 0.94293 54 1PY 0.00000 0.00000 0.00000 1.02693 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99424 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84889 57 19 H 1S 0.00000 0.85258 Gross orbital populations: 1 1 1 C 1S 1.09040 2 1PX 0.90025 3 1PY 0.93292 4 1PZ 0.88482 5 2 C 1S 1.08719 6 1PX 1.00772 7 1PY 0.98696 8 1PZ 1.06017 9 3 H 1S 0.83822 10 4 C 1S 1.11259 11 1PX 1.01257 12 1PY 1.06607 13 1PZ 1.05183 14 5 C 1S 1.10926 15 1PX 0.96205 16 1PY 1.04598 17 1PZ 0.96193 18 6 C 1S 1.10590 19 1PX 1.06236 20 1PY 0.98571 21 1PZ 1.05512 22 7 C 1S 1.10847 23 1PX 0.99537 24 1PY 1.00994 25 1PZ 0.94450 26 8 H 1S 0.85649 27 9 H 1S 0.84640 28 10 H 1S 0.85746 29 11 S 1S 1.87479 30 1PX 0.83044 31 1PY 0.77145 32 1PZ 0.85477 33 1D 0 0.07086 34 1D+1 0.01595 35 1D-1 0.12724 36 1D+2 0.18486 37 1D-2 0.07812 38 12 O 1S 1.88459 39 1PX 1.62487 40 1PY 1.42176 41 1PZ 1.71419 42 13 O 1S 1.87481 43 1PX 1.64450 44 1PY 1.47319 45 1PZ 1.62936 46 14 C 1S 1.12811 47 1PX 1.09158 48 1PY 1.17041 49 1PZ 1.13957 50 15 H 1S 0.82669 51 16 H 1S 0.82642 52 17 C 1S 1.13725 53 1PX 0.94293 54 1PY 1.02693 55 1PZ 0.99424 56 18 H 1S 0.84889 57 19 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808401 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142047 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243044 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079227 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209094 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.058276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856490 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808490 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645412 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621853 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529672 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826415 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101347 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848886 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C 0.191599 2 C -0.142047 3 H 0.161781 4 C -0.243044 5 C -0.079227 6 C -0.209094 7 C -0.058276 8 H 0.143510 9 H 0.153602 10 H 0.142541 11 S 1.191510 12 O -0.645412 13 O -0.621853 14 C -0.529672 15 H 0.173313 16 H 0.173585 17 C -0.101347 18 H 0.151114 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191599 2 C -0.142047 4 C -0.081263 5 C 0.064282 6 C -0.055492 7 C 0.084265 11 S 1.191510 12 O -0.645412 13 O -0.621853 14 C -0.182775 17 C 0.197184 APT charges: 1 1 C 0.191599 2 C -0.142047 3 H 0.161781 4 C -0.243044 5 C -0.079227 6 C -0.209094 7 C -0.058276 8 H 0.143510 9 H 0.153602 10 H 0.142541 11 S 1.191510 12 O -0.645412 13 O -0.621853 14 C -0.529672 15 H 0.173313 16 H 0.173585 17 C -0.101347 18 H 0.151114 19 H 0.147417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191599 2 C -0.142047 4 C -0.081263 5 C 0.064282 6 C -0.055492 7 C 0.084265 11 S 1.191510 12 O -0.645412 13 O -0.621853 14 C -0.182775 17 C 0.197184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4322 Y= 1.3984 Z= 2.4955 Tot= 2.8931 N-N= 3.410637250965D+02 E-N=-6.107077863644D+02 KE=-3.438852334020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910226 2 O -1.097429 -1.073303 3 O -1.081538 -0.901510 4 O -1.015889 -1.014805 5 O -0.989749 -1.004415 6 O -0.902922 -0.910533 7 O -0.846318 -0.860957 8 O -0.773025 -0.778208 9 O -0.746405 -0.663193 10 O -0.713356 -0.678576 11 O -0.632996 -0.623531 12 O -0.610598 -0.581177 13 O -0.591261 -0.608788 14 O -0.564104 -0.457040 15 O -0.542238 -0.411813 16 O -0.534579 -0.438527 17 O -0.527136 -0.524064 18 O -0.517155 -0.439451 19 O -0.510287 -0.510903 20 O -0.496214 -0.483946 21 O -0.478657 -0.444128 22 O -0.454121 -0.442649 23 O -0.439622 -0.332794 24 O -0.433482 -0.429641 25 O -0.424437 -0.287701 26 O -0.399847 -0.381534 27 O -0.378258 -0.372091 28 O -0.341875 -0.293086 29 O -0.310612 -0.335674 30 V -0.035450 -0.293187 31 V -0.008158 -0.172434 32 V 0.022666 -0.138728 33 V 0.031841 -0.272293 34 V 0.045125 -0.197365 35 V 0.093217 -0.224191 36 V 0.104178 -0.046770 37 V 0.140936 -0.216697 38 V 0.143122 -0.210917 39 V 0.158675 -0.229711 40 V 0.169295 -0.198197 41 V 0.181695 -0.213908 42 V 0.187314 -0.207642 43 V 0.193708 -0.211956 44 V 0.206820 -0.223402 45 V 0.208168 -0.236809 46 V 0.212828 -0.253400 47 V 0.214353 -0.248254 48 V 0.214708 -0.242268 49 V 0.223200 -0.221075 50 V 0.224987 -0.220806 51 V 0.226767 -0.233536 52 V 0.233143 -0.242250 53 V 0.284540 -0.064570 54 V 0.293980 -0.120916 55 V 0.300019 -0.096035 56 V 0.305171 -0.103161 57 V 0.335949 -0.038824 Total kinetic energy from orbitals=-3.438852334020D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.481 5.275 124.259 19.023 1.585 50.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012222 -0.000001632 -0.000003160 2 6 -0.000004425 0.000003511 0.000003491 3 1 -0.000000085 0.000000229 0.000000322 4 6 -0.000000758 -0.000001518 -0.000001486 5 6 -0.000000044 -0.000000268 0.000000824 6 6 0.000000602 -0.000000540 0.000000441 7 6 0.000000629 0.000000702 0.000000215 8 1 -0.000000005 -0.000000183 -0.000000005 9 1 0.000000029 0.000000052 0.000000009 10 1 -0.000000024 -0.000000004 0.000000048 11 16 -0.000018481 -0.000006646 0.000020448 12 8 -0.000007907 -0.000002896 0.000010485 13 8 0.000000286 0.000002627 0.000004217 14 6 0.000000159 0.000008016 -0.000010411 15 1 0.000002934 -0.000004330 -0.000007454 16 1 0.000006173 0.000004797 -0.000010507 17 6 0.000016925 -0.000001428 -0.000005922 18 1 -0.000003436 0.000000754 0.000000484 19 1 -0.000004794 -0.000001243 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020448 RMS 0.000005946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531241 -0.325866 0.897399 2 6 0 -0.802294 1.003828 0.370109 3 1 0 -1.257212 -2.383463 0.959837 4 6 0 -1.469110 -1.391471 0.562211 5 6 0 -1.974215 1.182936 -0.477683 6 6 0 -2.819707 0.158656 -0.746039 7 6 0 -2.557877 -1.159952 -0.211065 8 1 0 -2.147992 2.181240 -0.880132 9 1 0 -3.702901 0.291171 -1.367011 10 1 0 -3.261851 -1.955642 -0.455513 11 16 0 2.019305 -0.269707 -0.262642 12 8 0 1.709959 1.146731 -0.421057 13 8 0 1.773491 -1.369978 -1.138275 14 6 0 0.648174 -0.612146 1.552493 15 1 0 1.201751 0.135943 2.108670 16 1 0 0.876059 -1.619510 1.878130 17 6 0 0.105264 2.021965 0.533290 18 1 0 0.842787 2.050864 1.329028 19 1 0 0.040553 2.945039 -0.030725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455881 0.000000 3 H 2.182806 3.468209 0.000000 4 C 1.458583 2.493793 1.089521 0.000000 5 C 2.499901 1.457473 3.911491 2.822071 0.000000 6 C 2.858799 2.455618 3.437117 2.436909 1.354999 7 C 2.455941 2.846362 2.135351 1.355349 2.429170 8 H 3.472619 2.181813 5.001549 3.912225 1.090310 9 H 3.945595 3.455284 4.306888 3.397500 2.138809 10 H 3.455831 3.935674 2.490948 2.137281 3.392516 11 S 2.802523 3.159697 4.086318 3.756032 4.254951 12 O 2.988284 2.637761 4.813860 4.185184 3.684786 13 O 3.247449 3.813770 3.822877 3.661499 4.582472 14 C 1.379175 2.472501 2.668203 2.463919 3.771055 15 H 2.164187 2.791418 3.703205 3.443549 4.227549 16 H 2.148451 3.460187 2.444940 2.698788 4.639786 17 C 2.459679 1.373642 4.630991 3.759127 2.459729 18 H 2.779047 2.173040 4.920321 4.216936 3.457312 19 H 3.447779 2.153917 5.573001 4.629900 2.713681 6 7 8 9 10 6 C 0.000000 7 C 1.446886 0.000000 8 H 2.135423 3.432087 0.000000 9 H 1.087749 2.180148 2.495427 0.000000 10 H 2.179484 1.090163 4.305203 2.464451 0.000000 11 S 4.881927 4.663238 4.873890 5.854729 5.547088 12 O 4.647557 4.855852 4.020540 5.561103 5.860443 13 O 4.856752 4.434476 5.296774 5.727356 5.115059 14 C 4.231263 3.699864 4.641036 5.317080 4.596234 15 H 4.931735 4.603838 4.933250 6.013324 5.556393 16 H 4.868965 4.045719 5.585570 5.928618 4.762475 17 C 3.696493 4.215564 2.664638 4.594444 5.304389 18 H 4.615216 4.923997 3.720504 5.570317 6.007056 19 H 4.056685 4.861616 2.468726 4.779343 5.924777 11 12 13 14 15 11 S 0.000000 12 O 1.458453 0.000000 13 O 1.427499 2.617682 0.000000 14 C 2.300431 2.848848 3.013450 0.000000 15 H 2.540879 2.771188 3.624546 1.084166 0.000000 16 H 2.777028 3.692389 3.156952 1.082938 1.800233 17 C 3.090116 2.062003 4.133084 2.876119 2.690944 18 H 3.050026 2.152264 4.319254 2.679446 2.098480 19 H 3.782041 2.484590 4.780074 3.940729 3.717043 16 17 18 19 16 H 0.000000 17 C 3.957658 0.000000 18 H 3.711370 1.085345 0.000000 19 H 5.017659 1.083682 1.814403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663051 0.8141161 0.6910264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4295391827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.078131 0.017438 0.037572 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177925421E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339892 0.000146296 -0.000568189 2 6 -0.000164319 -0.000770961 -0.000283436 3 1 0.000001964 0.000008511 0.000005302 4 6 0.000200995 0.000171684 0.000188643 5 6 0.000408196 0.000043336 0.000200902 6 6 -0.000025900 -0.000191542 0.000127059 7 6 -0.000147034 0.000237100 -0.000061782 8 1 0.000022958 -0.000003936 0.000007301 9 1 0.000003306 0.000014499 0.000013824 10 1 0.000001629 0.000005532 0.000007672 11 16 -0.001222490 -0.000235566 0.001967092 12 8 -0.002425403 0.001276412 0.001151480 13 8 -0.000261350 0.000304126 0.000129348 14 6 0.001603299 0.000022034 -0.001432086 15 1 -0.000094458 -0.000093631 0.000035933 16 1 0.000047028 -0.000003655 -0.000083662 17 6 0.002430345 -0.000873824 -0.001291081 18 1 -0.000191260 0.000064783 0.000007341 19 1 0.000152387 -0.000121196 -0.000121662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430345 RMS 0.000714849 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 = 0.000003064 at pt 43 Maximum DWI gradient std dev = 0.070989446 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 -0.532054 -0.325268 0.893823 2 6 0 -0.801510 0.999445 0.367966 3 1 0 -1.256968 -2.382310 0.960545 4 6 0 -1.468338 -1.390183 0.563239 5 6 0 -1.971759 1.182749 -0.476403 6 6 0 -2.819670 0.158024 -0.745056 7 6 0 -2.558521 -1.158594 -0.211118 8 1 0 -2.145791 2.180952 -0.878780 9 1 0 -3.702737 0.292814 -1.365598 10 1 0 -3.261678 -1.955332 -0.454734 11 16 0 2.015192 -0.269563 -0.256228 12 8 0 1.694347 1.153335 -0.413154 13 8 0 1.771766 -1.368100 -1.137534 14 6 0 0.659930 -0.611907 1.539005 15 1 0 1.198068 0.133728 2.113799 16 1 0 0.882386 -1.619894 1.867293 17 6 0 0.123223 2.012862 0.521548 18 1 0 0.837722 2.052939 1.338318 19 1 0 0.061137 2.932391 -0.049301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450516 0.000000 3 H 2.182057 3.463359 0.000000 4 C 1.456007 2.488596 1.089425 0.000000 5 C 2.494872 1.454663 3.909654 2.820331 0.000000 6 C 2.855290 2.453524 3.435754 2.436119 1.356905 7 C 2.453955 2.842457 2.136425 1.357114 2.428282 8 H 3.468055 2.181153 4.999648 3.910417 1.090231 9 H 3.942111 3.452781 4.306857 3.397856 2.139846 10 H 3.453486 3.931917 2.490821 2.138160 3.392922 11 S 2.795385 3.151794 4.080596 3.749973 4.248937 12 O 2.975116 2.619758 4.806048 4.174375 3.666769 13 O 3.243685 3.807039 3.821490 3.659425 4.577980 14 C 1.385369 2.470545 2.672722 2.467258 3.769409 15 H 2.166182 2.792079 3.699682 3.440388 4.225801 16 H 2.150428 3.456070 2.445467 2.698005 4.636148 17 C 2.456589 1.380483 4.627655 3.757063 2.464537 18 H 2.780240 2.176813 4.919540 4.215893 3.455955 19 H 3.442921 2.157441 5.568055 4.625921 2.715940 6 7 8 9 10 6 C 0.000000 7 C 1.444567 0.000000 8 H 2.136407 3.430552 0.000000 9 H 1.087680 2.179138 2.495223 0.000000 10 H 2.178516 1.090216 4.305098 2.465435 0.000000 11 S 4.878286 4.659534 4.868919 5.851639 5.543156 12 O 4.634345 4.844866 4.002432 5.547627 5.850447 13 O 4.854316 4.433230 5.292445 5.725455 5.113376 14 C 4.232889 3.704082 4.638730 5.318656 4.599870 15 H 4.931112 4.602966 4.932347 6.012438 5.554356 16 H 4.867297 4.046286 5.581864 5.927343 4.762100 17 C 3.702072 4.217427 2.671629 4.599768 5.306341 18 H 4.616023 4.924344 3.719309 5.570007 6.007192 19 H 4.059586 4.860551 2.474516 4.781919 5.924130 11 12 13 14 15 11 S 0.000000 12 O 1.467040 0.000000 13 O 1.429245 2.624568 0.000000 14 C 2.275257 2.827901 2.995308 0.000000 15 H 2.539165 2.769726 3.627090 1.084413 0.000000 16 H 2.759707 3.681103 3.143785 1.083189 1.798781 17 C 3.064954 2.020120 4.111101 2.865778 2.687322 18 H 3.053363 2.147265 4.325019 2.678300 2.101093 19 H 3.756815 2.442295 4.754443 3.929799 3.715391 16 17 18 19 16 H 0.000000 17 C 3.947693 0.000000 18 H 3.710999 1.085922 0.000000 19 H 5.007104 1.084093 1.817142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745723 0.8172332 0.6929162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7632156927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000220 -0.000117 -0.000112 Rot= 1.000000 0.000020 -0.000002 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620908145339E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.66D-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 -0.000606108 0.000242471 -0.001204268 2 6 -0.000144471 -0.001577650 -0.000677349 3 1 0.000006070 0.000023964 0.000013600 4 6 0.000361851 0.000410902 0.000397314 5 6 0.000832852 0.000043158 0.000471671 6 6 -0.000045269 -0.000359675 0.000293118 7 6 -0.000291971 0.000486425 -0.000111752 8 1 0.000051465 -0.000007578 0.000027770 9 1 0.000005732 0.000036298 0.000029631 10 1 0.000007114 0.000008613 0.000014828 11 16 -0.002941583 -0.000332663 0.004768869 12 8 -0.006000284 0.003010158 0.002971614 13 8 -0.000646087 0.000668619 0.000283095 14 6 0.003658230 0.000091117 -0.003638233 15 1 -0.000170952 -0.000135025 0.000110261 16 1 0.000122313 -0.000008547 -0.000215227 17 6 0.005670839 -0.002429183 -0.003266220 18 1 -0.000306962 0.000101937 0.000107092 19 1 0.000437221 -0.000273342 -0.000375814 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000284 RMS 0.001722523 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 = 0.000004387 at pt 68 Maximum DWI gradient std dev = 0.039535037 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53150 # 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 -0.533489 -0.324556 0.890102 2 6 0 -0.801299 0.994729 0.365812 3 1 0 -1.256650 -2.381190 0.961063 4 6 0 -1.467487 -1.388806 0.564399 5 6 0 -1.969335 1.182666 -0.474870 6 6 0 -2.819741 0.157090 -0.744086 7 6 0 -2.559317 -1.157135 -0.211356 8 1 0 -2.143752 2.180608 -0.877480 9 1 0 -3.702449 0.294322 -1.364501 10 1 0 -3.261337 -1.955174 -0.454216 11 16 0 2.011449 -0.269805 -0.250089 12 8 0 1.678850 1.160983 -0.405301 13 8 0 1.770079 -1.366614 -1.136931 14 6 0 0.671745 -0.611499 1.526042 15 1 0 1.193096 0.131244 2.120171 16 1 0 0.887405 -1.620008 1.858189 17 6 0 0.141844 2.003811 0.509848 18 1 0 0.830973 2.056317 1.348241 19 1 0 0.079829 2.920824 -0.066005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444685 0.000000 3 H 2.181224 3.458106 0.000000 4 C 1.452949 2.482837 1.089321 0.000000 5 C 2.489281 1.451335 3.907799 2.818581 0.000000 6 C 2.851228 2.451044 3.434189 2.435266 1.359218 7 C 2.451607 2.838004 2.137714 1.359251 2.427383 8 H 3.463111 2.180427 4.997719 3.908589 1.090139 9 H 3.938090 3.449815 4.306802 3.398328 2.141094 10 H 3.450689 3.927615 2.490637 2.139217 3.393484 11 S 2.789220 3.144827 4.074961 3.744135 4.243447 12 O 2.962994 2.602574 4.799072 4.164273 3.648912 13 O 3.240552 3.800811 3.819952 3.657438 4.573880 14 C 1.392604 2.469001 2.677632 2.470886 3.768021 15 H 2.168391 2.793026 3.695552 3.436521 4.223825 16 H 2.152749 3.451922 2.445650 2.696824 4.632398 17 C 2.453968 1.388709 4.624674 3.755365 2.470025 18 H 2.782123 2.180929 4.919303 4.214997 3.453798 19 H 3.438429 2.161641 5.563488 4.622175 2.717984 6 7 8 9 10 6 C 0.000000 7 C 1.441807 0.000000 8 H 2.137610 3.428840 0.000000 9 H 1.087622 2.177893 2.494955 0.000000 10 H 2.177313 1.090265 4.304978 2.466461 0.000000 11 S 4.875108 4.656261 4.864550 5.848828 5.539351 12 O 4.621676 4.834598 3.984329 5.534396 5.841084 13 O 4.852057 4.432183 5.288495 5.723554 5.111522 14 C 4.234937 3.708913 4.636789 5.320651 4.603913 15 H 4.930263 4.601798 4.931568 6.011314 5.551808 16 H 4.865475 4.046871 5.578215 5.925973 4.761471 17 C 3.708600 4.219951 2.679531 4.605880 5.308919 18 H 4.616558 4.924702 3.717294 5.569157 6.007321 19 H 4.062699 4.859626 2.480066 4.784374 5.923635 11 12 13 14 15 11 S 0.000000 12 O 1.477115 0.000000 13 O 1.430992 2.632936 0.000000 14 C 2.250823 2.808208 2.977913 0.000000 15 H 2.539424 2.770258 3.631144 1.084649 0.000000 16 H 2.744332 3.672013 3.132741 1.083477 1.796932 17 C 3.040108 1.977433 4.089351 2.855397 2.684172 18 H 3.059253 2.143694 4.332950 2.678472 2.105449 19 H 3.734322 2.401881 4.731380 3.919475 3.714901 16 17 18 19 16 H 0.000000 17 C 3.937759 0.000000 18 H 3.711954 1.086535 0.000000 19 H 4.997385 1.084604 1.819802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822914 0.8201632 0.6946457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0706302707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000157 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747435913974E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.84D-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 -0.001083104 0.000374019 -0.002081190 2 6 -0.000250862 -0.002684934 -0.001201405 3 1 0.000014339 0.000045286 0.000019277 4 6 0.000580672 0.000762762 0.000707201 5 6 0.001370543 0.000058821 0.000921580 6 6 -0.000097706 -0.000667320 0.000512615 7 6 -0.000529324 0.000844292 -0.000225815 8 1 0.000086841 -0.000015574 0.000053909 9 1 0.000014067 0.000062277 0.000040321 10 1 0.000019679 0.000007891 0.000017466 11 16 -0.004963376 -0.000788082 0.008376448 12 8 -0.010819493 0.005826247 0.005455205 13 8 -0.001158865 0.000963132 0.000422738 14 6 0.006392631 0.000267172 -0.006526121 15 1 -0.000293872 -0.000189801 0.000243832 16 1 0.000197687 -0.000001757 -0.000365730 17 6 0.010248185 -0.004585831 -0.005986900 18 1 -0.000488630 0.000190215 0.000279420 19 1 0.000760588 -0.000468817 -0.000662853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819493 RMS 0.003095833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004741 at pt 68 Maximum DWI gradient std dev = 0.017351056 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79727 # 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 -0.535428 -0.323849 0.886277 2 6 0 -0.801602 0.989832 0.363611 3 1 0 -1.256297 -2.380131 0.961422 4 6 0 -1.466549 -1.387371 0.565676 5 6 0 -1.966946 1.182704 -0.473112 6 6 0 -2.819906 0.155886 -0.743127 7 6 0 -2.560261 -1.155590 -0.211754 8 1 0 -2.141876 2.180233 -0.876249 9 1 0 -3.702044 0.295708 -1.363704 10 1 0 -3.260856 -1.955144 -0.453913 11 16 0 2.008038 -0.270401 -0.244194 12 8 0 1.663481 1.169523 -0.397491 13 8 0 1.768427 -1.365451 -1.136423 14 6 0 0.683546 -0.610963 1.513585 15 1 0 1.187248 0.128519 2.127192 16 1 0 0.891548 -1.619937 1.850272 17 6 0 0.160995 1.994856 0.498206 18 1 0 0.822810 2.060805 1.358267 19 1 0 0.096713 2.910329 -0.080986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438675 0.000000 3 H 2.180273 3.452647 0.000000 4 C 1.449431 2.476707 1.089216 0.000000 5 C 2.483322 1.447526 3.905983 2.816871 0.000000 6 C 2.846742 2.448241 3.432454 2.434375 1.361912 7 C 2.448962 2.833154 2.139197 1.361736 2.426510 8 H 3.457976 2.179597 4.995818 3.906790 1.090038 9 H 3.933666 3.446446 4.306739 3.398926 2.142541 10 H 3.447491 3.922902 2.490391 2.140436 3.394210 11 S 2.783889 3.138740 4.069441 3.738484 4.238444 12 O 2.951851 2.586156 4.792889 4.154815 3.631238 13 O 3.237900 3.795064 3.818308 3.655501 4.570129 14 C 1.400660 2.467924 2.682876 2.474722 3.766871 15 H 2.170742 2.794209 3.690969 3.432040 4.221590 16 H 2.155317 3.447871 2.445646 2.695348 4.628596 17 C 2.451938 1.398136 4.622098 3.754053 2.476123 18 H 2.784629 2.185186 4.919561 4.214176 3.450761 19 H 3.434401 2.166321 5.559335 4.618678 2.719768 6 7 8 9 10 6 C 0.000000 7 C 1.438660 0.000000 8 H 2.139024 3.426998 0.000000 9 H 1.087582 2.176447 2.494628 0.000000 10 H 2.175897 1.090303 4.304860 2.467529 0.000000 11 S 4.872340 4.653382 4.860749 5.846265 5.535665 12 O 4.609521 4.825002 3.966294 5.521411 5.832309 13 O 4.849942 4.431319 5.284887 5.721639 5.109525 14 C 4.237332 3.714256 4.635201 5.322992 4.608273 15 H 4.929174 4.600373 4.930847 6.009949 5.548819 16 H 4.863554 4.047537 5.574664 5.924562 4.760682 17 C 3.715977 4.223102 2.688253 4.612687 5.312071 18 H 4.616704 4.924970 3.714390 5.567675 6.007343 19 H 4.065963 4.858838 2.485310 4.786665 5.923274 11 12 13 14 15 11 S 0.000000 12 O 1.488489 0.000000 13 O 1.432697 2.642561 0.000000 14 C 2.227116 2.789734 2.961209 0.000000 15 H 2.540925 2.772095 3.636055 1.084926 0.000000 16 H 2.730309 3.664616 3.123144 1.083814 1.794777 17 C 3.015645 1.934144 4.067864 2.845057 2.681418 18 H 3.067110 2.140980 4.342453 2.679900 2.111347 19 H 3.714410 2.363333 4.710718 3.909799 3.715344 16 17 18 19 16 H 0.000000 17 C 3.927916 0.000000 18 H 3.714116 1.087223 0.000000 19 H 4.988470 1.085212 1.822185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894906 0.8229236 0.6962202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3553398235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000106 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.956684358073E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001805546 0.000464150 -0.003177569 2 6 -0.000524913 -0.004039699 -0.001896535 3 1 0.000024801 0.000068470 0.000020445 4 6 0.000871290 0.001205062 0.001132047 5 6 0.002009665 0.000127803 0.001552430 6 6 -0.000191318 -0.001140118 0.000788154 7 6 -0.000879245 0.001317004 -0.000412060 8 1 0.000126637 -0.000026912 0.000081606 9 1 0.000029142 0.000091165 0.000043610 10 1 0.000039600 0.000002799 0.000014775 11 16 -0.007111629 -0.001751194 0.012633826 12 8 -0.016741525 0.009847245 0.008489137 13 8 -0.001789928 0.001164012 0.000542748 14 6 0.009716376 0.000509849 -0.009909541 15 1 -0.000466337 -0.000262457 0.000430890 16 1 0.000264254 0.000007798 -0.000515601 17 6 0.016088178 -0.007248809 -0.009365023 18 1 -0.000751807 0.000341242 0.000497907 19 1 0.001092304 -0.000677408 -0.000951246 ------------------------------------------------------------------- Cartesian Forces: Max 0.016741525 RMS 0.004797769 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 = 0.000003856 at pt 69 Maximum DWI gradient std dev = 0.009294800 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06306 # 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 -0.537685 -0.323290 0.882419 2 6 0 -0.802262 0.984933 0.361305 3 1 0 -1.255948 -2.379159 0.961650 4 6 0 -1.465545 -1.385913 0.567051 5 6 0 -1.964594 1.182861 -0.471180 6 6 0 -2.820145 0.154472 -0.742166 7 6 0 -2.561335 -1.153986 -0.212265 8 1 0 -2.140128 2.179844 -0.875106 9 1 0 -3.701539 0.297003 -1.363161 10 1 0 -3.260266 -1.955216 -0.453774 11 16 0 2.004905 -0.271290 -0.238484 12 8 0 1.648204 1.178834 -0.389730 13 8 0 1.766788 -1.364527 -1.135983 14 6 0 0.695227 -0.610359 1.501589 15 1 0 1.180868 0.125569 2.134403 16 1 0 0.895114 -1.619783 1.843154 17 6 0 0.180545 1.985949 0.486604 18 1 0 0.813496 2.066167 1.367929 19 1 0 0.112026 2.900785 -0.094447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432833 0.000000 3 H 2.179169 3.447226 0.000000 4 C 1.445527 2.470463 1.089118 0.000000 5 C 2.477254 1.443337 3.904250 2.815239 0.000000 6 C 2.842034 2.445233 3.430596 2.433470 1.364913 7 C 2.446129 2.828126 2.140831 1.364507 2.425694 8 H 3.452883 2.178626 4.993993 3.905062 1.089929 9 H 3.929041 3.442794 4.306681 3.399646 2.144144 10 H 3.443986 3.917986 2.490068 2.141778 3.395084 11 S 2.779189 3.133374 4.064062 3.733001 4.233866 12 O 2.941573 2.570299 4.787447 4.145937 3.613718 13 O 3.235539 3.789704 3.816605 3.653595 4.566657 14 C 1.409203 2.467322 2.688359 2.478666 3.765913 15 H 2.173100 2.795566 3.686067 3.427050 4.219106 16 H 2.157967 3.444055 2.445562 2.693668 4.624812 17 C 2.450532 1.408418 4.619887 3.753070 2.482724 18 H 2.787636 2.189299 4.920222 4.213346 3.446786 19 H 3.430897 2.171203 5.555583 4.615419 2.721312 6 7 8 9 10 6 C 0.000000 7 C 1.435214 0.000000 8 H 2.140615 3.425084 0.000000 9 H 1.087568 2.174855 2.494252 0.000000 10 H 2.174318 1.090321 4.304759 2.468643 0.000000 11 S 4.869916 4.650848 4.857432 5.843916 5.532086 12 O 4.597791 4.815991 3.948300 5.508625 5.824041 13 O 4.847928 4.430601 5.281536 5.719693 5.107405 14 C 4.239958 3.719949 4.633914 5.325566 4.612810 15 H 4.927838 4.598716 4.930132 6.008347 5.545448 16 H 4.861585 4.048302 5.571248 5.923153 4.759787 17 C 3.724020 4.226762 2.697661 4.620037 5.315663 18 H 4.616322 4.925026 3.710529 5.565458 6.007134 19 H 4.069325 4.858179 2.490257 4.788798 5.923024 11 12 13 14 15 11 S 0.000000 12 O 1.500990 0.000000 13 O 1.434354 2.653232 0.000000 14 C 2.204105 2.772448 2.945131 0.000000 15 H 2.543055 2.774710 3.641306 1.085306 0.000000 16 H 2.717221 3.658576 3.114518 1.084232 1.792411 17 C 2.991516 1.890349 4.046560 2.834768 2.678974 18 H 3.076317 2.138566 4.352930 2.682469 2.118576 19 H 3.696728 2.326403 4.692113 3.900716 3.716452 16 17 18 19 16 H 0.000000 17 C 3.918181 0.000000 18 H 3.717355 1.088024 0.000000 19 H 4.980268 1.085928 1.824059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962221 0.8255435 0.6976582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6223303321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126254262979E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002627457 0.000383928 -0.004359656 2 6 -0.000883358 -0.005404014 -0.002769453 3 1 0.000032848 0.000088441 0.000017710 4 6 0.001202571 0.001671920 0.001637256 5 6 0.002684413 0.000266731 0.002300067 6 6 -0.000317623 -0.001720338 0.001104635 7 6 -0.001318941 0.001850699 -0.000638471 8 1 0.000166594 -0.000038786 0.000107093 9 1 0.000049977 0.000121424 0.000039626 10 1 0.000064270 -0.000006332 0.000007755 11 16 -0.009196394 -0.003134670 0.017200877 12 8 -0.023249747 0.014733603 0.011791973 13 8 -0.002499002 0.001308140 0.000658725 14 6 0.013247646 0.000763243 -0.013440693 15 1 -0.000657878 -0.000350426 0.000622566 16 1 0.000329927 0.000015158 -0.000667071 17 6 0.022644026 -0.010212155 -0.013107913 18 1 -0.001070599 0.000536345 0.000705160 19 1 0.001398725 -0.000872910 -0.001210185 ------------------------------------------------------------------- Cartesian Forces: Max 0.023249747 RMS 0.006677628 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 = 0.000001554 at pt 71 Maximum DWI gradient std dev = 0.005935724 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32887 # 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 -0.540041 -0.323005 0.878598 2 6 0 -0.803078 0.980221 0.358838 3 1 0 -1.255648 -2.378293 0.961786 4 6 0 -1.464511 -1.384469 0.568499 5 6 0 -1.962294 1.183126 -0.469126 6 6 0 -2.820437 0.152929 -0.741191 7 6 0 -2.562512 -1.152358 -0.212834 8 1 0 -2.138477 2.179465 -0.874046 9 1 0 -3.700952 0.298247 -1.362812 10 1 0 -3.259596 -1.955365 -0.453749 11 16 0 2.001981 -0.272402 -0.232884 12 8 0 1.632968 1.188773 -0.382006 13 8 0 1.765140 -1.363748 -1.135577 14 6 0 0.706693 -0.609732 1.489953 15 1 0 1.174308 0.122422 2.141361 16 1 0 0.898418 -1.619632 1.836423 17 6 0 0.200360 1.976986 0.474995 18 1 0 0.803341 2.072132 1.376792 19 1 0 0.126070 2.891998 -0.106653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427494 0.000000 3 H 2.177894 3.442090 0.000000 4 C 1.441358 2.464388 1.089029 0.000000 5 C 2.471355 1.438915 3.902635 2.813716 0.000000 6 C 2.837329 2.442173 3.428670 2.432573 1.368114 7 C 2.443244 2.823174 2.142555 1.367466 2.424960 8 H 3.448060 2.177494 4.992276 3.903433 1.089813 9 H 3.924441 3.439017 4.306638 3.400465 2.145838 10 H 3.440310 3.913112 2.489661 2.143185 3.396080 11 S 2.774856 3.128507 4.058837 3.727663 4.229639 12 O 2.931989 2.554733 4.782660 4.137561 3.596321 13 O 3.233250 3.784602 3.814891 3.651705 4.563385 14 C 1.417854 2.467140 2.693985 2.482624 3.765079 15 H 2.175308 2.797009 3.680986 3.421693 4.216397 16 H 2.160517 3.440579 2.445518 2.691908 4.621112 17 C 2.449704 1.419126 4.617941 3.752321 2.489708 18 H 2.790977 2.192962 4.921173 4.212431 3.441872 19 H 3.427925 2.175980 5.552178 4.612369 2.722663 6 7 8 9 10 6 C 0.000000 7 C 1.431593 0.000000 8 H 2.142327 3.423163 0.000000 9 H 1.087583 2.173189 2.493832 0.000000 10 H 2.172646 1.090315 4.304692 2.469809 0.000000 11 S 4.867750 4.648583 4.854496 5.841731 5.528593 12 O 4.586371 4.807449 3.930314 5.495973 5.816178 13 O 4.845964 4.429979 5.278350 5.717694 5.105181 14 C 4.242676 3.725806 4.632829 5.328230 4.617376 15 H 4.926258 4.596860 4.929366 6.006522 5.541778 16 H 4.859624 4.049178 5.567990 5.921788 4.758853 17 C 3.732493 4.230764 2.707594 4.627735 5.319515 18 H 4.615296 4.924755 3.705683 5.562442 6.006586 19 H 4.072719 4.857630 2.494949 4.790781 5.922849 11 12 13 14 15 11 S 0.000000 12 O 1.514411 0.000000 13 O 1.435961 2.664714 0.000000 14 C 2.181681 2.756236 2.929549 0.000000 15 H 2.545185 2.777562 3.646382 1.085838 0.000000 16 H 2.704609 3.653509 3.106359 1.084758 1.789932 17 C 2.967604 1.846103 4.025293 2.824468 2.676706 18 H 3.086200 2.135878 4.363751 2.685989 2.126863 19 H 3.680815 2.290750 4.675105 3.892092 3.717918 16 17 18 19 16 H 0.000000 17 C 3.908508 0.000000 18 H 3.721481 1.088980 0.000000 19 H 4.972612 1.086775 1.825236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025843 0.8280631 0.6989876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8783218564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166809598095E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003282068 0.000035918 -0.005432561 2 6 -0.001128639 -0.006459679 -0.003769752 3 1 0.000033425 0.000100541 0.000013565 4 6 0.001502011 0.002071674 0.002147149 5 6 0.003285842 0.000461518 0.003046712 6 6 -0.000452218 -0.002278768 0.001432700 7 6 -0.001782743 0.002347164 -0.000840015 8 1 0.000201538 -0.000047472 0.000127970 9 1 0.000073728 0.000151271 0.000031177 10 1 0.000088904 -0.000017942 -0.000001024 11 16 -0.011055673 -0.004667244 0.021646847 12 8 -0.029554569 0.019798731 0.014956306 13 8 -0.003226149 0.001462289 0.000788349 14 6 0.016450221 0.000969507 -0.016725351 15 1 -0.000823614 -0.000443861 0.000759480 16 1 0.000405296 0.000015788 -0.000824906 17 6 0.029007679 -0.013200259 -0.016777093 18 1 -0.001391053 0.000735264 0.000834445 19 1 0.001648081 -0.001034442 -0.001413998 ------------------------------------------------------------------- Cartesian Forces: Max 0.029554569 RMS 0.008502345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003323 at pt 27 Maximum DWI gradient std dev = 0.004620596 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59469 # 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 -0.542290 -0.323077 0.874861 2 6 0 -0.803845 0.975837 0.356167 3 1 0 -1.255439 -2.377540 0.961872 4 6 0 -1.463491 -1.383073 0.569993 5 6 0 -1.960066 1.183484 -0.466999 6 6 0 -2.820760 0.151344 -0.740190 7 6 0 -2.563764 -1.150742 -0.213410 8 1 0 -2.136900 2.179115 -0.873046 9 1 0 -3.700301 0.299479 -1.362598 10 1 0 -3.258879 -1.955570 -0.453793 11 16 0 1.999189 -0.273666 -0.227309 12 8 0 1.617729 1.199198 -0.374307 13 8 0 1.763457 -1.363020 -1.135176 14 6 0 0.717880 -0.609117 1.478547 15 1 0 1.167873 0.119107 2.147700 16 1 0 0.901740 -1.619545 1.829716 17 6 0 0.220308 1.967859 0.463331 18 1 0 0.792668 2.078428 1.384507 19 1 0 0.139120 2.883774 -0.117868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422895 0.000000 3 H 2.176458 3.437433 0.000000 4 C 1.437062 2.458721 1.088953 0.000000 5 C 2.465847 1.434422 3.901161 2.812322 0.000000 6 C 2.832823 2.439207 3.426732 2.431706 1.371401 7 C 2.440435 2.818523 2.144303 1.370511 2.424329 8 H 3.443679 2.176208 4.990692 3.901926 1.089691 9 H 3.920055 3.435268 4.306615 3.401354 2.147552 10 H 3.436599 3.908500 2.489165 2.144601 3.397168 11 S 2.770620 3.123892 4.053768 3.722448 4.225688 12 O 2.922914 2.539194 4.778443 4.129617 3.579030 13 O 3.230821 3.779603 3.813213 3.649821 4.560238 14 C 1.426283 2.467278 2.699677 2.486535 3.764301 15 H 2.177224 2.798437 3.675850 3.416106 4.213497 16 H 2.162822 3.437495 2.445635 2.690193 4.617554 17 C 2.449347 1.429854 4.616152 3.751706 2.496956 18 H 2.794472 2.195915 4.922297 4.211374 3.436065 19 H 3.425452 2.180394 5.549059 4.609501 2.723869 6 7 8 9 10 6 C 0.000000 7 C 1.427925 0.000000 8 H 2.144102 3.421298 0.000000 9 H 1.087625 2.171517 2.493375 0.000000 10 H 2.170958 1.090283 4.304676 2.471037 0.000000 11 S 4.865756 4.646503 4.851839 5.839654 5.525158 12 O 4.575156 4.799270 3.912316 5.483398 5.808631 13 O 4.844002 4.429397 5.275246 5.715617 5.102868 14 C 4.245358 3.731657 4.631846 5.330851 4.621849 15 H 4.924443 4.594831 4.928496 6.004485 5.537887 16 H 4.857722 4.050168 5.564897 5.920498 4.757949 17 C 3.741161 4.234939 2.717897 4.635589 5.323454 18 H 4.613550 4.924075 3.699872 5.558598 6.005624 19 H 4.076070 4.857163 2.499421 4.792608 5.922711 11 12 13 14 15 11 S 0.000000 12 O 1.528545 0.000000 13 O 1.437527 2.676774 0.000000 14 C 2.159681 2.740949 2.914301 0.000000 15 H 2.546767 2.780195 3.650848 1.086540 0.000000 16 H 2.692050 3.649064 3.098217 1.085398 1.787414 17 C 2.943779 1.801461 4.003909 2.814081 2.674484 18 H 3.096124 2.132416 4.374333 2.690229 2.135926 19 H 3.666232 2.256067 4.659253 3.883786 3.719478 16 17 18 19 16 H 0.000000 17 C 3.898824 0.000000 18 H 3.726273 1.090131 0.000000 19 H 4.965335 1.087788 1.825606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086952 0.8305242 0.7002380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1302168843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216343319336E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003542555 -0.000573559 -0.006249726 2 6 -0.001073108 -0.006999207 -0.004805065 3 1 0.000023296 0.000102420 0.000011382 4 6 0.001695645 0.002325492 0.002581177 5 6 0.003717718 0.000677726 0.003673206 6 6 -0.000567791 -0.002681829 0.001742158 7 6 -0.002194809 0.002714666 -0.000952377 8 1 0.000227228 -0.000050001 0.000144063 9 1 0.000096684 0.000179066 0.000022617 10 1 0.000108355 -0.000029653 -0.000008389 11 16 -0.012598732 -0.006042678 0.025600531 12 8 -0.034855178 0.024286580 0.017574691 13 8 -0.003913057 0.001695116 0.000946800 14 6 0.018885153 0.001083787 -0.019456882 15 1 -0.000925951 -0.000530770 0.000801981 16 1 0.000496167 0.000007152 -0.000988932 17 6 0.034260092 -0.015911292 -0.019932721 18 1 -0.001654928 0.000895714 0.000843135 19 1 0.001815771 -0.001148729 -0.001547651 ------------------------------------------------------------------- Cartesian Forces: Max 0.034855178 RMS 0.010043652 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 = 0.000005461 at pt 28 Maximum DWI gradient std dev = 0.003861433 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86051 # 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 -0.544278 -0.323536 0.871218 2 6 0 -0.804393 0.971849 0.353261 3 1 0 -1.255358 -2.376904 0.961949 4 6 0 -1.462521 -1.381756 0.571512 5 6 0 -1.957927 1.183918 -0.464836 6 6 0 -2.821098 0.149788 -0.739151 7 6 0 -2.565067 -1.149168 -0.213947 8 1 0 -2.135383 2.178816 -0.872076 9 1 0 -3.699598 0.300730 -1.362460 10 1 0 -3.258148 -1.955815 -0.453868 11 16 0 1.996456 -0.275027 -0.221673 12 8 0 1.602478 1.209983 -0.366636 13 8 0 1.761713 -1.362259 -1.134750 14 6 0 0.728772 -0.608544 1.467234 15 1 0 1.161794 0.115638 2.153163 16 1 0 0.905301 -1.619565 1.822748 17 6 0 0.240260 1.958498 0.451579 18 1 0 0.781766 2.084820 1.390827 19 1 0 0.151355 2.875970 -0.128313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419141 0.000000 3 H 2.174898 3.433368 0.000000 4 C 1.432768 2.453615 1.088888 0.000000 5 C 2.460866 1.429999 3.899842 2.811073 0.000000 6 C 2.828645 2.436442 3.424830 2.430884 1.374677 7 C 2.437793 2.814322 2.146020 1.373553 2.423810 8 H 3.439834 2.174800 4.989256 3.900560 1.089567 9 H 3.916002 3.431663 4.306613 3.402282 2.149225 10 H 3.432969 3.904304 2.488579 2.145978 3.398326 11 S 2.766242 3.119296 4.048845 3.717327 4.221942 12 O 2.914193 2.523487 4.774737 4.122069 3.561854 13 O 3.228072 3.774538 3.811609 3.647930 4.557140 14 C 1.434267 2.467625 2.705398 2.490370 3.763531 15 H 2.178747 2.799756 3.670746 3.410402 4.210439 16 H 2.164805 3.434803 2.446013 2.688629 4.614177 17 C 2.449342 1.440293 4.614440 3.751153 2.504360 18 H 2.797957 2.197987 4.923493 4.210137 3.429435 19 H 3.423421 2.184273 5.546188 4.606798 2.724951 6 7 8 9 10 6 C 0.000000 7 C 1.424317 0.000000 8 H 2.145886 3.419538 0.000000 9 H 1.087686 2.169896 2.492880 0.000000 10 H 2.169323 1.090231 4.304727 2.472329 0.000000 11 S 4.863855 4.644532 4.849378 5.837631 5.521760 12 O 4.564077 4.791381 3.894318 5.470870 5.801342 13 O 4.841998 4.428804 5.272150 5.713432 5.100482 14 C 4.247915 3.737381 4.630889 5.333331 4.626154 15 H 4.922405 4.592650 4.927489 6.002249 5.533843 16 H 4.855923 4.051277 5.561972 5.919306 4.757137 17 C 3.749825 4.239148 2.728421 4.643427 5.327339 18 H 4.611050 4.922932 3.693145 5.553934 6.004209 19 H 4.079298 4.856750 2.503673 4.794249 5.922571 11 12 13 14 15 11 S 0.000000 12 O 1.543206 0.000000 13 O 1.439059 2.689198 0.000000 14 C 2.137911 2.726441 2.899203 0.000000 15 H 2.547376 2.782297 3.654375 1.087404 0.000000 16 H 2.679190 3.644969 3.089732 1.086147 1.784908 17 C 2.919953 1.756527 3.982297 2.803553 2.672217 18 H 3.105560 2.127812 4.384198 2.694969 2.145519 19 H 3.652656 2.222177 4.644218 3.875697 3.720961 16 17 18 19 16 H 0.000000 17 C 3.889077 0.000000 18 H 3.731526 1.091500 0.000000 19 H 4.958318 1.089006 1.825137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146692 0.8329632 0.7014349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3839454705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272805124534E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003330050 -0.001341171 -0.006772089 2 6 -0.000642049 -0.007015809 -0.005778382 3 1 0.000001946 0.000094397 0.000014029 4 6 0.001744702 0.002395606 0.002887376 5 6 0.003937662 0.000880028 0.004104384 6 6 -0.000646400 -0.002851086 0.002013523 7 6 -0.002502450 0.002906738 -0.000939775 8 1 0.000241528 -0.000045336 0.000156918 9 1 0.000115446 0.000203641 0.000018046 10 1 0.000118833 -0.000038926 -0.000011726 11 16 -0.013796256 -0.007051976 0.028838727 12 8 -0.038544839 0.027617785 0.019335444 13 8 -0.004520825 0.002049029 0.001141264 14 6 0.020359800 0.001080172 -0.021479070 15 1 -0.000948719 -0.000601933 0.000743862 16 1 0.000600034 -0.000011555 -0.001151857 17 6 0.037746727 -0.018051886 -0.022241686 18 1 -0.001821769 0.000990475 0.000729205 19 1 0.001886679 -0.001208194 -0.001608193 ------------------------------------------------------------------- Cartesian Forces: Max 0.038544839 RMS 0.011143970 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 = 0.000006614 at pt 28 Maximum DWI gradient std dev = 0.003243176 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12634 # 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 -0.545897 -0.324382 0.867636 2 6 0 -0.804590 0.968256 0.350089 3 1 0 -1.255441 -2.376387 0.962058 4 6 0 -1.461631 -1.380542 0.573045 5 6 0 -1.955878 1.184417 -0.462660 6 6 0 -2.821442 0.148319 -0.738058 7 6 0 -2.566404 -1.147653 -0.214406 8 1 0 -2.133917 2.178585 -0.871098 9 1 0 -3.698855 0.302033 -1.362344 10 1 0 -3.257434 -1.956080 -0.453941 11 16 0 1.993719 -0.276444 -0.215886 12 8 0 1.587242 1.221018 -0.359019 13 8 0 1.759875 -1.361390 -1.134272 14 6 0 0.739405 -0.608043 1.455870 15 1 0 1.156228 0.112014 2.157590 16 1 0 0.909268 -1.619731 1.815296 17 6 0 0.260082 1.948888 0.439730 18 1 0 0.770867 2.091127 1.395615 19 1 0 0.162854 2.868509 -0.138160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416224 0.000000 3 H 2.173267 3.429928 0.000000 4 C 1.428575 2.449136 1.088831 0.000000 5 C 2.456462 1.425745 3.898686 2.809978 0.000000 6 C 2.824854 2.433937 3.422995 2.430122 1.377876 7 C 2.435372 2.810643 2.147669 1.376532 2.423411 8 H 3.436546 2.173317 4.987981 3.899347 1.089445 9 H 3.912333 3.428272 4.306629 3.403228 2.150815 10 H 3.429495 3.900596 2.487908 2.147289 3.399536 11 S 2.761516 3.114505 4.044052 3.712262 4.218332 12 O 2.905723 2.507505 4.771520 4.114910 3.544824 13 O 3.224843 3.769225 3.810112 3.646012 4.554011 14 C 1.441695 2.468074 2.711144 2.494133 3.762741 15 H 2.179829 2.800896 3.665731 3.404658 4.207251 16 H 2.166448 3.432466 2.446734 2.687297 4.611008 17 C 2.449584 1.450242 4.612769 3.750623 2.511812 18 H 2.801306 2.199097 4.924690 4.208700 3.422053 19 H 3.421769 2.187532 5.543552 4.604259 2.725893 6 7 8 9 10 6 C 0.000000 7 C 1.420845 0.000000 8 H 2.147643 3.417916 0.000000 9 H 1.087757 2.168362 2.492349 0.000000 10 H 2.167789 1.090162 4.304854 2.473686 0.000000 11 S 4.861981 4.642600 4.847045 5.835615 5.518374 12 O 4.553113 4.783753 3.876362 5.458389 5.794294 13 O 4.839904 4.428153 5.268994 5.711106 5.098029 14 C 4.250298 3.742910 4.629909 5.335609 4.630260 15 H 4.920158 4.590329 4.926330 5.999823 5.529694 16 H 4.854258 4.052512 5.559218 5.918224 4.756467 17 C 3.758327 4.243287 2.739026 4.651106 5.331073 18 H 4.607791 4.921305 3.685567 5.548478 6.002329 19 H 4.082319 4.856359 2.507658 4.795647 5.922394 11 12 13 14 15 11 S 0.000000 12 O 1.558237 0.000000 13 O 1.440564 2.701786 0.000000 14 C 2.116136 2.712584 2.884047 0.000000 15 H 2.546699 2.783700 3.656729 1.088409 0.000000 16 H 2.665737 3.641037 3.080621 1.086993 1.782441 17 C 2.896106 1.711475 3.960404 2.792881 2.669874 18 H 3.114112 2.121863 4.392988 2.700026 2.155458 19 H 3.639894 2.189037 4.629768 3.867784 3.722301 16 17 18 19 16 H 0.000000 17 C 3.879261 0.000000 18 H 3.737079 1.093092 0.000000 19 H 4.951507 1.090464 1.823860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206103 0.8354111 0.7025979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6441790052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333519041694E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-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 -0.002699842 -0.002132119 -0.007045515 2 6 0.000115935 -0.006646307 -0.006615863 3 1 -0.000028911 0.000078718 0.000023233 4 6 0.001651138 0.002285335 0.003048850 5 6 0.003955915 0.001042994 0.004316537 6 6 -0.000682725 -0.002773267 0.002239837 7 6 -0.002685034 0.002924233 -0.000797843 8 1 0.000244218 -0.000034107 0.000168732 9 1 0.000127685 0.000224182 0.000020435 10 1 0.000118287 -0.000043622 -0.000009394 11 16 -0.014639375 -0.007617581 0.031271477 12 8 -0.040243307 0.029452690 0.020034508 13 8 -0.005033392 0.002533164 0.001369419 14 6 0.020894812 0.000948810 -0.022757349 15 1 -0.000895725 -0.000653170 0.000604334 16 1 0.000707863 -0.000039621 -0.001302419 17 6 0.039114486 -0.019353554 -0.023491372 18 1 -0.001876341 0.001011877 0.000523091 19 1 0.001854315 -0.001208656 -0.001600698 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243307 RMS 0.011721808 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 = 0.000007110 at pt 19 Maximum DWI gradient std dev = 0.002859153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # 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 -0.547076 -0.325599 0.864046 2 6 0 -0.804339 0.965001 0.346605 3 1 0 -1.255726 -2.375990 0.962243 4 6 0 -1.460839 -1.379449 0.574590 5 6 0 -1.953909 1.184973 -0.460479 6 6 0 -2.821786 0.146979 -0.736885 7 6 0 -2.567774 -1.146201 -0.214753 8 1 0 -2.132495 2.178441 -0.870066 9 1 0 -3.698083 0.303418 -1.362194 10 1 0 -3.256770 -1.956347 -0.453978 11 16 0 1.990915 -0.277896 -0.209840 12 8 0 1.572090 1.232207 -0.351516 13 8 0 1.757902 -1.360333 -1.133713 14 6 0 0.749864 -0.607647 1.444286 15 1 0 1.151279 0.108200 2.160891 16 1 0 0.913783 -1.620089 1.807160 17 6 0 0.279617 1.939073 0.427795 18 1 0 0.760134 2.097228 1.398821 19 1 0 0.173611 2.861362 -0.147549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414064 0.000000 3 H 2.171619 3.427095 0.000000 4 C 1.424551 2.445284 1.088780 0.000000 5 C 2.452625 1.421718 3.897699 2.809047 0.000000 6 C 2.821456 2.431708 3.421251 2.429429 1.380957 7 C 2.433190 2.807490 2.149226 1.379410 2.423135 8 H 3.433790 2.171802 4.986875 3.898298 1.089327 9 H 3.909047 3.425119 4.306662 3.404178 2.152295 10 H 3.426218 3.897387 2.487159 2.148519 3.400792 11 S 2.756248 3.109320 4.039363 3.707203 4.214788 12 O 2.897450 2.491222 4.768815 4.108172 3.527998 13 O 3.220968 3.763455 3.808746 3.644030 4.550754 14 C 1.448545 2.468536 2.716946 2.497851 3.761915 15 H 2.180459 2.801817 3.660824 3.398913 4.203952 16 H 2.167782 3.430430 2.447865 2.686255 4.608060 17 C 2.449995 1.459578 4.611148 3.750110 2.519193 18 H 2.804438 2.199243 4.925847 4.207060 3.413975 19 H 3.420444 2.190151 5.541164 4.601889 2.726636 6 7 8 9 10 6 C 0.000000 7 C 1.417554 0.000000 8 H 2.149347 3.416452 0.000000 9 H 1.087833 2.166936 2.491779 0.000000 10 H 2.166387 1.090083 4.305066 2.475106 0.000000 11 S 4.860081 4.640649 4.844791 5.833570 5.514980 12 O 4.542287 4.776401 3.858523 5.445993 5.787510 13 O 4.837665 4.427393 5.265702 5.708593 5.095509 14 C 4.252488 3.748223 4.628877 5.337659 4.634169 15 H 4.917708 4.587871 4.925015 5.997211 5.525468 16 H 4.852749 4.053880 5.556634 5.917262 4.755979 17 C 3.766534 4.247284 2.749550 4.658489 5.334591 18 H 4.603787 4.919189 3.677192 5.542260 5.999988 19 H 4.085044 4.855952 2.511282 4.796712 5.922139 11 12 13 14 15 11 S 0.000000 12 O 1.573499 0.000000 13 O 1.442049 2.714336 0.000000 14 C 2.094057 2.699264 2.868581 0.000000 15 H 2.544489 2.784361 3.657731 1.089538 0.000000 16 H 2.651412 3.637148 3.070626 1.087927 1.780032 17 C 2.872294 1.666575 3.938237 2.782116 2.667492 18 H 3.121510 2.114525 4.400454 2.705276 2.165636 19 H 3.627867 2.156732 4.615756 3.860055 3.723524 16 17 18 19 16 H 0.000000 17 C 3.869425 0.000000 18 H 3.742832 1.094897 0.000000 19 H 4.944911 1.092188 1.821858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266161 0.8378961 0.7037412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9145550145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395532457766E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001771005 -0.002834996 -0.007148789 2 6 0.001076590 -0.006070071 -0.007271161 3 1 -0.000066327 0.000058217 0.000039856 4 6 0.001441863 0.002022699 0.003070977 5 6 0.003808663 0.001150453 0.004318644 6 6 -0.000679643 -0.002477569 0.002422232 7 6 -0.002744691 0.002796060 -0.000541066 8 1 0.000236143 -0.000017764 0.000181583 9 1 0.000131847 0.000240163 0.000031562 10 1 0.000105954 -0.000042150 -0.000000388 11 16 -0.015104260 -0.007758334 0.032879658 12 8 -0.039729154 0.029631333 0.019541650 13 8 -0.005451377 0.003131969 0.001620955 14 6 0.020612851 0.000690967 -0.023315642 15 1 -0.000782375 -0.000684864 0.000412976 16 1 0.000807764 -0.000076256 -0.001428737 17 6 0.038212220 -0.019578866 -0.023551226 18 1 -0.001823911 0.000967020 0.000270275 19 1 0.001718847 -0.001148010 -0.001533361 ------------------------------------------------------------------- Cartesian Forces: Max 0.039729154 RMS 0.011745436 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= -0.0023655636 Current lowest Hessian eigenvalue = 0.0002727195 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007323 at pt 19 Maximum DWI gradient std dev = 0.002621759 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65799 # 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 -0.547750 -0.327185 0.860334 2 6 0 -0.803557 0.961985 0.342737 3 1 0 -1.256259 -2.375715 0.962560 4 6 0 -1.460156 -1.378492 0.576156 5 6 0 -1.951997 1.185582 -0.458286 6 6 0 -2.822128 0.145803 -0.735596 7 6 0 -2.569184 -1.144806 -0.214951 8 1 0 -2.131110 2.178402 -0.868916 9 1 0 -3.697293 0.304926 -1.361944 10 1 0 -3.256199 -1.956588 -0.453936 11 16 0 1.987982 -0.279380 -0.203390 12 8 0 1.557147 1.243458 -0.344230 13 8 0 1.755727 -1.358996 -1.133038 14 6 0 0.760288 -0.607401 1.432263 15 1 0 1.147018 0.104123 2.163007 16 1 0 0.918987 -1.620703 1.798111 17 6 0 0.298657 1.929170 0.415810 18 1 0 0.749653 2.103060 1.400461 19 1 0 0.183538 2.854552 -0.156609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412551 0.000000 3 H 2.170003 3.424816 0.000000 4 C 1.420736 2.442015 1.088731 0.000000 5 C 2.449313 1.417939 3.896883 2.808284 0.000000 6 C 2.818423 2.429730 3.419610 2.428814 1.383897 7 C 2.431242 2.804821 2.150684 1.382173 2.422982 8 H 3.431516 2.170293 4.985946 3.897423 1.089215 9 H 3.906111 3.422188 4.306716 3.405130 2.153650 10 H 3.423151 3.894639 2.486340 2.149664 3.402087 11 S 2.750223 3.103535 4.034744 3.702079 4.211238 12 O 2.889374 2.474686 4.766694 4.101933 3.511475 13 O 3.216236 3.756966 3.807533 3.641926 4.547240 14 C 1.454849 2.468937 2.722870 2.501574 3.761045 15 H 2.180646 2.802508 3.656010 3.393169 4.200551 16 H 2.168855 3.428636 2.449467 2.685547 4.605336 17 C 2.450539 1.468217 4.609635 3.749635 2.526344 18 H 2.807326 2.198475 4.926953 4.205227 3.405234 19 H 3.419415 2.192148 5.539066 4.599710 2.727083 6 7 8 9 10 6 C 0.000000 7 C 1.414469 0.000000 8 H 2.150986 3.415156 0.000000 9 H 1.087909 2.165628 2.491168 0.000000 10 H 2.165132 1.089997 4.305366 2.476588 0.000000 11 S 4.858105 4.638626 4.842576 5.831467 5.511554 12 O 4.531674 4.769395 3.840919 5.433758 5.781058 13 O 4.835198 4.426467 5.262171 5.705827 5.092907 14 C 4.254484 3.753332 4.627775 5.339472 4.637911 15 H 4.915054 4.585265 4.923547 5.994409 5.521162 16 H 4.851408 4.055396 5.554217 5.916421 4.755703 17 C 3.774313 4.251082 2.759784 4.665426 5.337844 18 H 4.599045 4.916591 3.668043 5.535295 5.997197 19 H 4.087368 4.855486 2.514390 4.797320 5.921762 11 12 13 14 15 11 S 0.000000 12 O 1.588865 0.000000 13 O 1.443523 2.726613 0.000000 14 C 2.071277 2.686371 2.852466 0.000000 15 H 2.540498 2.784336 3.657206 1.090785 0.000000 16 H 2.635887 3.633221 3.059454 1.088950 1.777687 17 C 2.848670 1.622238 3.915867 2.771366 2.665184 18 H 3.127589 2.105922 4.406431 2.710668 2.176034 19 H 3.616592 2.125471 4.602084 3.852567 3.724751 16 17 18 19 16 H 0.000000 17 C 3.859684 0.000000 18 H 3.748761 1.096892 0.000000 19 H 4.938595 1.094188 1.819256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327879 0.8404474 0.7048745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1980008194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455815854638E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669805 -0.003381916 -0.007156104 2 6 0.002088140 -0.005441115 -0.007714881 3 1 -0.000106990 0.000035750 0.000064091 4 6 0.001152903 0.001643844 0.002966968 5 6 0.003533579 0.001191556 0.004130632 6 6 -0.000645124 -0.002011247 0.002563935 7 6 -0.002694240 0.002560069 -0.000190266 8 1 0.000218325 0.000002119 0.000197072 9 1 0.000126728 0.000251074 0.000052494 10 1 0.000081637 -0.000033297 0.000016254 11 16 -0.015132570 -0.007540648 0.033656192 12 8 -0.036878050 0.028102473 0.017774182 13 8 -0.005784209 0.003815418 0.001878875 14 6 0.019645697 0.000313115 -0.023181938 15 1 -0.000628037 -0.000700240 0.000199813 16 1 0.000887147 -0.000120675 -0.001519920 17 6 0.035000963 -0.018531194 -0.022340661 18 1 -0.001681680 0.000871105 0.000017943 19 1 0.001485585 -0.001026189 -0.001414680 ------------------------------------------------------------------- Cartesian Forces: Max 0.036878050 RMS 0.011211819 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 = 0.000007445 at pt 29 Maximum DWI gradient std dev = 0.002563574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92379 # 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 -0.547833 -0.329166 0.856324 2 6 0 -0.802156 0.959069 0.338359 3 1 0 -1.257109 -2.375566 0.963091 4 6 0 -1.459592 -1.377692 0.577761 5 6 0 -1.950113 1.186244 -0.456066 6 6 0 -2.822474 0.144827 -0.734130 7 6 0 -2.570656 -1.143449 -0.214947 8 1 0 -2.129756 2.178499 -0.867552 9 1 0 -3.696510 0.306616 -1.361498 10 1 0 -3.255782 -1.956760 -0.453749 11 16 0 1.984849 -0.280913 -0.196322 12 8 0 1.542631 1.254666 -0.337339 13 8 0 1.753244 -1.357247 -1.132201 14 6 0 0.770876 -0.607377 1.419492 15 1 0 1.143506 0.099633 2.163869 16 1 0 0.925057 -1.621685 1.787828 17 6 0 0.316880 1.919395 0.403852 18 1 0 0.739433 2.108621 1.400596 19 1 0 0.192449 2.848156 -0.165470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411565 0.000000 3 H 2.168462 3.423020 0.000000 4 C 1.417149 2.439260 1.088683 0.000000 5 C 2.446471 1.414399 3.896249 2.807700 0.000000 6 C 2.815706 2.427943 3.418085 2.428285 1.386681 7 C 2.429504 2.802556 2.152043 1.384817 2.422949 8 H 3.429666 2.168814 4.985206 3.896736 1.089111 9 H 3.903475 3.419429 4.306795 3.406086 2.154868 10 H 3.420284 3.892271 2.485463 2.150728 3.403418 11 S 2.743150 3.096907 4.030149 3.696797 4.207605 12 O 2.881561 2.458042 4.765317 4.096348 3.495431 13 O 3.210318 3.749391 3.806501 3.639603 4.543276 14 C 1.460669 2.469217 2.729014 2.505371 3.760129 15 H 2.180406 2.802984 3.651224 3.387381 4.197054 16 H 2.169726 3.427027 2.451607 2.685209 4.602839 17 C 2.451220 1.476060 4.608349 3.749250 2.533027 18 H 2.809999 2.196887 4.928035 4.203231 3.395825 19 H 3.418692 2.193566 5.537341 4.597763 2.727080 6 7 8 9 10 6 C 0.000000 7 C 1.411601 0.000000 8 H 2.152553 3.414034 0.000000 9 H 1.087982 2.164444 2.490512 0.000000 10 H 2.164033 1.089908 4.305756 2.478128 0.000000 11 S 4.856011 4.636479 4.840375 5.829293 5.508080 12 O 4.521430 4.762884 3.823745 5.421835 5.775083 13 O 4.832379 4.425288 5.258254 5.702704 5.090192 14 C 4.256296 3.758270 4.626591 5.341051 4.641534 15 H 4.912172 4.582468 4.921935 5.991394 5.516739 16 H 4.850239 4.057070 5.551966 5.915697 4.755666 17 C 3.781486 4.254619 2.769410 4.671703 5.340783 18 H 4.593552 4.913515 3.658090 5.527565 5.993969 19 H 4.089147 4.854905 2.516743 4.797282 5.921201 11 12 13 14 15 11 S 0.000000 12 O 1.604195 0.000000 13 O 1.444994 2.738294 0.000000 14 C 2.047233 2.673811 2.835223 0.000000 15 H 2.534398 2.783782 3.654909 1.092160 0.000000 16 H 2.618717 3.629205 3.046701 1.090075 1.775405 17 C 2.825541 1.579144 3.893454 2.760835 2.663175 18 H 3.132264 2.096375 4.410796 2.716246 2.186755 19 H 3.606205 2.095648 4.588689 3.845438 3.726219 16 17 18 19 16 H 0.000000 17 C 3.850261 0.000000 18 H 3.754942 1.099025 0.000000 19 H 4.932704 1.096453 1.816223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392435 0.8431000 0.7060027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4968514436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511401233023E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492966 -0.003743933 -0.007120775 2 6 0.002997485 -0.004860980 -0.007919978 3 1 -0.000147508 0.000013816 0.000095604 4 6 0.000820905 0.001183448 0.002747568 5 6 0.003155654 0.001156761 0.003769052 6 6 -0.000591177 -0.001426487 0.002665628 7 6 -0.002549514 0.002252728 0.000234332 8 1 0.000191372 0.000024042 0.000216135 9 1 0.000110798 0.000256068 0.000084001 10 1 0.000045059 -0.000016093 0.000042069 11 16 -0.014619220 -0.007041038 0.033560741 12 8 -0.031669213 0.024903304 0.014711302 13 8 -0.006043655 0.004543716 0.002118579 14 6 0.018083065 -0.000177422 -0.022348516 15 1 -0.000452582 -0.000703939 -0.000008036 16 1 0.000932774 -0.000172541 -0.001565221 17 6 0.029549154 -0.016087579 -0.019837569 18 1 -0.001471766 0.000742716 -0.000192760 19 1 0.001165401 -0.000846586 -0.001252156 ------------------------------------------------------------------- Cartesian Forces: Max 0.033560741 RMS 0.010148024 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002794678 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18956 # 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 -0.547179 -0.331628 0.851732 2 6 0 -0.800018 0.956065 0.333265 3 1 0 -1.258388 -2.375554 0.963972 4 6 0 -1.459164 -1.377087 0.579433 5 6 0 -1.948220 1.186956 -0.453797 6 6 0 -2.822836 0.144105 -0.732388 7 6 0 -2.572233 -1.142099 -0.214646 8 1 0 -2.128437 2.178782 -0.865817 9 1 0 -3.695781 0.308575 -1.360699 10 1 0 -3.255633 -1.956789 -0.453289 11 16 0 1.981441 -0.282529 -0.188310 12 8 0 1.528953 1.265666 -0.331169 13 8 0 1.750270 -1.354877 -1.131131 14 6 0 0.781889 -0.607702 1.405545 15 1 0 1.140825 0.094457 2.163366 16 1 0 0.932227 -1.623235 1.775829 17 6 0 0.333720 1.910142 0.392075 18 1 0 0.729411 2.113979 1.399309 19 1 0 0.199985 2.842339 -0.174268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410988 0.000000 3 H 2.167038 3.421634 0.000000 4 C 1.413807 2.436938 1.088631 0.000000 5 C 2.444058 1.411079 3.895820 2.807322 0.000000 6 C 2.813249 2.426249 3.416696 2.427859 1.389282 7 C 2.427936 2.800579 2.153309 1.387337 2.423032 8 H 3.428193 2.167379 4.984686 3.896265 1.089017 9 H 3.901078 3.416753 4.306917 3.407055 2.155921 10 H 3.417594 3.890170 2.484548 2.151713 3.404771 11 S 2.734596 3.089122 4.025544 3.691240 4.203821 12 O 2.874182 2.441604 4.764991 4.091721 3.480224 13 O 3.202663 3.740171 3.805688 3.636893 4.538560 14 C 1.466065 2.469328 2.735511 2.509329 3.759181 15 H 2.179745 2.803302 3.646331 3.381453 4.193482 16 H 2.170449 3.425559 2.454362 2.685276 4.600585 17 C 2.452101 1.482931 4.607501 3.749055 2.538847 18 H 2.812564 2.194623 4.929176 4.201143 3.385717 19 H 3.418332 2.194454 5.536140 4.596128 2.726391 6 7 8 9 10 6 C 0.000000 7 C 1.408964 0.000000 8 H 2.154043 3.413097 0.000000 9 H 1.088053 2.163390 2.489809 0.000000 10 H 2.163092 1.089819 4.306239 2.479718 0.000000 11 S 4.853773 4.634167 4.838199 5.827071 5.504571 12 O 4.511866 4.757166 3.807378 5.410527 5.769869 13 O 4.829000 4.423714 5.253713 5.699057 5.087321 14 C 4.257935 3.763075 4.625319 5.342397 4.645092 15 H 4.909018 4.579390 4.920206 5.988125 5.512107 16 H 4.849241 4.058907 5.549891 5.915080 4.755880 17 C 3.787763 4.257799 2.777891 4.676977 5.343337 18 H 4.587264 4.909965 3.647231 5.519009 5.990313 19 H 4.090160 4.854129 2.517955 4.796308 5.920369 11 12 13 14 15 11 S 0.000000 12 O 1.619279 0.000000 13 O 1.446472 2.748848 0.000000 14 C 2.021148 2.661539 2.816161 0.000000 15 H 2.525694 2.782998 3.650438 1.093688 0.000000 16 H 2.599266 3.625089 3.031769 1.091339 1.773179 17 C 2.803505 1.538510 3.871320 2.750912 2.661879 18 H 3.135501 2.086494 4.413416 2.722194 2.198070 19 H 3.597024 2.068011 4.575543 3.838906 3.728346 16 17 18 19 16 H 0.000000 17 C 3.841581 0.000000 18 H 3.761605 1.101200 0.000000 19 H 4.927515 1.098918 1.812993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461273 0.8458949 0.7071223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122326319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559618316662E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001615444 -0.003916459 -0.007070030 2 6 0.003658268 -0.004373487 -0.007848035 3 1 -0.000184134 -0.000005492 0.000133078 4 6 0.000482887 0.000672663 0.002415346 5 6 0.002683227 0.001036307 0.003241751 6 6 -0.000536800 -0.000780522 0.002721567 7 6 -0.002327779 0.001906193 0.000713600 8 1 0.000155115 0.000046381 0.000238425 9 1 0.000081553 0.000253456 0.000126721 10 1 -0.000004510 0.000010178 0.000079742 11 16 -0.013399153 -0.006318902 0.032478425 12 8 -0.024317449 0.020226401 0.010483803 13 8 -0.006237996 0.005263558 0.002302844 14 6 0.015950905 -0.000775052 -0.020738635 15 1 -0.000276883 -0.000700805 -0.000183900 16 1 0.000928914 -0.000232122 -0.001551424 17 6 0.022165808 -0.012294059 -0.016158575 18 1 -0.001216952 0.000601741 -0.000331334 19 1 0.000779535 -0.000619977 -0.001053369 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478425 RMS 0.008643719 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 = 0.000007034 at pt 29 Maximum DWI gradient std dev = 0.003431730 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45518 # 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 -0.545519 -0.334742 0.846099 2 6 0 -0.796983 0.952714 0.327152 3 1 0 -1.260281 -2.375706 0.965435 4 6 0 -1.458895 -1.376758 0.581185 5 6 0 -1.946299 1.187702 -0.451482 6 6 0 -2.823250 0.143731 -0.730210 7 6 0 -2.573984 -1.140714 -0.213876 8 1 0 -2.127198 2.179336 -0.863453 9 1 0 -3.695242 0.310928 -1.359246 10 1 0 -3.255989 -1.956527 -0.452282 11 16 0 1.977726 -0.284281 -0.178891 12 8 0 1.516916 1.276141 -0.326315 13 8 0 1.746491 -1.351533 -1.129728 14 6 0 0.793576 -0.608624 1.389931 15 1 0 1.139083 0.088109 2.161356 16 1 0 0.940743 -1.625735 1.761450 17 6 0 0.348137 1.902148 0.380795 18 1 0 0.719512 2.119276 1.396687 19 1 0 0.205470 2.837430 -0.183116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410704 0.000000 3 H 2.165793 3.420590 0.000000 4 C 1.410756 2.434975 1.088574 0.000000 5 C 2.442077 1.407984 3.895658 2.807208 0.000000 6 C 2.811005 2.424506 3.415502 2.427573 1.391621 7 C 2.426480 2.798729 2.154483 1.389698 2.423214 8 H 3.427078 2.166013 4.984454 3.896076 1.088936 9 H 3.898871 3.414050 4.307109 3.408050 2.156750 10 H 3.415059 3.888176 2.483643 2.152610 3.406093 11 S 2.723952 3.079813 4.020974 3.685320 4.199883 12 O 2.867602 2.426057 4.766281 4.088628 3.466604 13 O 3.192345 3.728446 3.805169 3.633504 4.532596 14 C 1.471033 2.469241 2.742464 2.513509 3.758258 15 H 2.178667 2.803605 3.641093 3.375243 4.189942 16 H 2.171061 3.424223 2.457764 2.685755 4.598642 17 C 2.453326 1.488490 4.607478 3.749233 2.543138 18 H 2.815254 2.191923 4.930560 4.199137 3.374923 19 H 3.418471 2.194866 5.535737 4.594959 2.724653 6 7 8 9 10 6 C 0.000000 7 C 1.406604 0.000000 8 H 2.155442 3.412374 0.000000 9 H 1.088122 2.162489 2.489081 0.000000 10 H 2.162312 1.089734 4.306808 2.481306 0.000000 11 S 4.851445 4.631712 4.836159 5.824953 5.501174 12 O 4.503613 4.752819 3.792603 5.400479 5.765989 13 O 4.824724 4.421507 5.248181 5.694639 5.084265 14 C 4.259398 3.767728 4.624000 5.343505 4.648609 15 H 4.905542 4.575871 4.918464 5.984563 5.507114 16 H 4.848405 4.060845 5.548057 5.914539 4.756322 17 C 3.792632 4.260449 2.784289 4.680666 5.345383 18 H 4.580135 4.905972 3.635326 5.509569 5.986273 19 H 4.090045 4.853033 2.517396 4.793960 5.919136 11 12 13 14 15 11 S 0.000000 12 O 1.633707 0.000000 13 O 1.447960 2.757326 0.000000 14 C 1.992137 2.649729 2.794395 0.000000 15 H 2.513713 2.782569 3.643178 1.095403 0.000000 16 H 2.576771 3.620998 3.013855 1.092794 1.771023 17 C 2.783754 1.502643 3.850132 2.742398 2.662092 18 H 3.137297 2.077370 4.414065 2.728913 2.210520 19 H 3.589706 2.044020 4.562699 3.833488 3.731883 16 17 18 19 16 H 0.000000 17 C 3.834495 0.000000 18 H 3.769230 1.103223 0.000000 19 H 4.923596 1.101408 1.809907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535853 0.8488609 0.7082072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1408972994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598631499279E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002571097 -0.003904012 -0.006996208 2 6 0.003937218 -0.003960563 -0.007446273 3 1 -0.000211694 -0.000020391 0.000172243 4 6 0.000183011 0.000146110 0.001964484 5 6 0.002116780 0.000824053 0.002556654 6 6 -0.000515304 -0.000150806 0.002716484 7 6 -0.002055275 0.001551431 0.001220626 8 1 0.000109120 0.000066280 0.000260740 9 1 0.000035317 0.000240181 0.000180458 10 1 -0.000067809 0.000045093 0.000133262 11 16 -0.011247882 -0.005392240 0.030189555 12 8 -0.015631797 0.014627326 0.005599858 13 8 -0.006363510 0.005893947 0.002371263 14 6 0.013222078 -0.001470334 -0.018187834 15 1 -0.000127900 -0.000695245 -0.000296109 16 1 0.000855038 -0.000299513 -0.001460004 17 6 0.013758808 -0.007596404 -0.011763285 18 1 -0.000940271 0.000469089 -0.000384146 19 1 0.000372975 -0.000374002 -0.000831768 ------------------------------------------------------------------- Cartesian Forces: Max 0.030189555 RMS 0.006914977 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 = 0.000005840 at pt 33 Maximum DWI gradient std dev = 0.004447024 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72044 # 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 -0.542493 -0.338735 0.838807 2 6 0 -0.792927 0.948745 0.319722 3 1 0 -1.263020 -2.376067 0.967809 4 6 0 -1.458816 -1.376869 0.582948 5 6 0 -1.944415 1.188416 -0.449228 6 6 0 -2.823817 0.143842 -0.727392 7 6 0 -2.575999 -1.139253 -0.212335 8 1 0 -2.126201 2.180271 -0.860111 9 1 0 -3.695239 0.313772 -1.356603 10 1 0 -3.257332 -1.955706 -0.450161 11 16 0 1.973902 -0.286176 -0.167670 12 8 0 1.507911 1.285491 -0.323698 13 8 0 1.741448 -1.346710 -1.127904 14 6 0 0.805788 -0.610607 1.372619 15 1 0 1.138288 0.079851 2.157950 16 1 0 0.950460 -1.629847 1.744240 17 6 0 0.358495 1.896594 0.370561 18 1 0 0.709848 2.124705 1.392832 19 1 0 0.207870 2.833966 -0.192010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410592 0.000000 3 H 2.164837 3.419851 0.000000 4 C 1.408131 2.433347 1.088508 0.000000 5 C 2.440616 1.405223 3.895873 2.807468 0.000000 6 C 2.808967 2.422567 3.414635 2.427505 1.393506 7 C 2.425051 2.796814 2.155542 1.391774 2.423440 8 H 3.426345 2.164782 4.984635 3.896289 1.088874 9 H 3.896844 3.411257 4.307414 3.409063 2.157248 10 H 3.412679 3.886109 2.482866 2.153375 3.407235 11 S 2.710720 3.068863 4.016791 3.679210 4.196058 12 O 2.862461 2.412724 4.770016 4.087987 3.455971 13 O 3.178105 3.713191 3.805051 3.628996 4.524716 14 C 1.475375 2.469020 2.749670 2.517771 3.757556 15 H 2.177241 2.804220 3.635140 3.368622 4.186806 16 H 2.171564 3.423125 2.461540 2.686486 4.597195 17 C 2.455144 1.492238 4.608866 3.750105 2.544988 18 H 2.818482 2.189241 4.932524 4.197622 3.363767 19 H 3.419307 2.194885 5.536528 4.594511 2.721457 6 7 8 9 10 6 C 0.000000 7 C 1.404646 0.000000 8 H 2.156693 3.411917 0.000000 9 H 1.088191 2.161789 2.488414 0.000000 10 H 2.161688 1.089665 4.307415 2.482726 0.000000 11 S 4.849362 4.629399 4.834633 5.823457 5.498448 12 O 4.497799 4.750801 3.780891 5.392949 5.764450 13 O 4.819108 4.418332 5.241184 5.689206 5.081143 14 C 4.260666 3.772006 4.622839 5.344378 4.651963 15 H 4.901792 4.571695 4.917046 5.980784 5.501564 16 H 4.847690 4.062608 5.546664 5.914000 4.756794 17 C 3.795359 4.262323 2.787246 4.682006 5.346775 18 H 4.572303 4.901711 3.622431 5.499424 5.982047 19 H 4.088340 4.851475 2.514271 4.789772 5.917366 11 12 13 14 15 11 S 0.000000 12 O 1.646703 0.000000 13 O 1.449419 2.762203 0.000000 14 C 1.960162 2.639253 2.769463 0.000000 15 H 2.498146 2.783661 3.632591 1.097284 0.000000 16 H 2.551134 3.617501 2.992498 1.094478 1.769039 17 C 2.768341 1.475330 3.831054 2.736832 2.665219 18 H 3.137729 2.070667 4.412372 2.737069 2.224948 19 H 3.585352 2.026135 4.550364 3.830229 3.738066 16 17 18 19 16 H 0.000000 17 C 3.830561 0.000000 18 H 3.778629 1.104773 0.000000 19 H 4.922004 1.103558 1.807417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615975 0.8519315 0.7091747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4664909681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628322659792E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003159040 -0.003709740 -0.006830599 2 6 0.003761772 -0.003542500 -0.006693790 3 1 -0.000222171 -0.000029633 0.000201121 4 6 -0.000022572 -0.000338186 0.001396385 5 6 0.001488116 0.000535289 0.001764868 6 6 -0.000579233 0.000341590 0.002631016 7 6 -0.001789576 0.001223293 0.001696385 8 1 0.000055681 0.000077832 0.000273083 9 1 -0.000029904 0.000212948 0.000241128 10 1 -0.000142238 0.000083989 0.000204921 11 16 -0.008010420 -0.004227902 0.026469879 12 8 -0.007506263 0.009300202 0.001237353 13 8 -0.006388692 0.006313703 0.002236198 14 6 0.009931778 -0.002216991 -0.014553094 15 1 -0.000044418 -0.000688590 -0.000305261 16 1 0.000691942 -0.000370135 -0.001272880 17 6 0.006285826 -0.003165658 -0.007709727 18 1 -0.000671467 0.000365140 -0.000366428 19 1 0.000032800 -0.000164652 -0.000620558 ------------------------------------------------------------------- Cartesian Forces: Max 0.026469879 RMS 0.005307868 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 = 0.000003871 at pt 33 Maximum DWI gradient std dev = 0.004966898 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.98506 # 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 -0.538000 -0.343680 0.829444 2 6 0 -0.788003 0.944091 0.311019 3 1 0 -1.266656 -2.376686 0.971233 4 6 0 -1.458918 -1.377627 0.584444 5 6 0 -1.942763 1.188946 -0.447322 6 6 0 -2.824759 0.144503 -0.723795 7 6 0 -2.578393 -1.137726 -0.209688 8 1 0 -2.125756 2.181593 -0.855646 9 1 0 -3.696435 0.317016 -1.352063 10 1 0 -3.260392 -1.954002 -0.446016 11 16 0 1.970723 -0.288029 -0.154954 12 8 0 1.503154 1.293127 -0.323918 13 8 0 1.734752 -1.339976 -1.125751 14 6 0 0.817314 -0.614267 1.355174 15 1 0 1.137786 0.068968 2.154293 16 1 0 0.960007 -1.636362 1.725080 17 6 0 0.363795 1.894325 0.361666 18 1 0 0.700891 2.130434 1.387821 19 1 0 0.206628 2.832255 -0.200945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410539 0.000000 3 H 2.164291 3.419437 0.000000 4 C 1.406116 2.432131 1.088434 0.000000 5 C 2.439761 1.403034 3.896557 2.808193 0.000000 6 C 2.807159 2.420445 3.414265 2.427734 1.394710 7 C 2.423532 2.794744 2.156444 1.393350 2.423613 8 H 3.426004 2.163817 4.985323 3.896996 1.088835 9 H 3.895023 3.408525 4.307849 3.410038 2.157356 10 H 3.410477 3.883909 2.482387 2.153919 3.407972 11 S 2.695520 3.057094 4.013902 3.673741 4.193126 12 O 2.859317 2.402993 4.776693 4.090468 3.449700 13 O 3.159240 3.693990 3.805333 3.622943 4.514403 14 C 1.478677 2.468963 2.756168 2.521503 3.757472 15 H 2.175721 2.805737 3.627973 3.361537 4.184798 16 H 2.171915 3.422549 2.464628 2.686856 4.596496 17 C 2.457786 1.494038 4.612100 3.752010 2.544058 18 H 2.822742 2.187171 4.935475 4.197223 3.353066 19 H 3.420926 2.194667 5.538739 4.594996 2.716808 6 7 8 9 10 6 C 0.000000 7 C 1.403252 0.000000 8 H 2.157713 3.411748 0.000000 9 H 1.088256 2.161322 2.487994 0.000000 10 H 2.161172 1.089624 4.307940 2.483662 0.000000 11 S 4.848434 4.628114 4.834371 5.823730 5.497704 12 O 4.495562 4.751960 3.773738 5.389398 5.766293 13 O 4.811901 4.413989 5.232392 5.682837 5.078439 14 C 4.261753 3.775398 4.622361 5.345124 4.654768 15 H 4.898047 4.566673 4.916668 5.977103 5.495269 16 H 4.846950 4.063526 5.546067 5.913286 4.756714 17 C 3.795652 4.263361 2.786079 4.680837 5.347588 18 H 4.564323 4.897612 3.609112 5.489255 5.978072 19 H 4.084934 4.849450 2.508388 4.783869 5.915112 11 12 13 14 15 11 S 0.000000 12 O 1.657475 0.000000 13 O 1.450765 2.762210 0.000000 14 C 1.928022 2.632086 2.742869 0.000000 15 H 2.480697 2.788116 3.619417 1.099138 0.000000 16 H 2.524694 3.615980 2.969059 1.096299 1.767478 17 C 2.758946 1.459317 3.814791 2.736013 2.672920 18 H 3.137131 2.067549 4.408022 2.747363 2.242320 19 H 3.584734 2.016189 4.538495 3.830529 3.748327 16 17 18 19 16 H 0.000000 17 C 3.831464 0.000000 18 H 3.790731 1.105610 0.000000 19 H 4.923991 1.104964 1.805830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697314 0.8548219 0.7098783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7556216043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650481990768E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003166801 -0.003345597 -0.006425225 2 6 0.003238381 -0.003039998 -0.005725353 3 1 -0.000207453 -0.000033937 0.000198332 4 6 -0.000104480 -0.000694073 0.000758080 5 6 0.000911270 0.000227255 0.001010695 6 6 -0.000767015 0.000574718 0.002475173 7 6 -0.001630170 0.000947633 0.002038243 8 1 0.000006004 0.000072444 0.000258984 9 1 -0.000105258 0.000174739 0.000297346 10 1 -0.000215583 0.000115108 0.000285249 11 16 -0.004025650 -0.002820816 0.021555871 12 8 -0.002139174 0.005571218 -0.001267083 13 8 -0.006242998 0.006427954 0.001844081 14 6 0.006449404 -0.002866876 -0.010141159 15 1 -0.000058694 -0.000675408 -0.000196529 16 1 0.000454347 -0.000424607 -0.001004732 17 6 0.001868193 -0.000455540 -0.005161228 18 1 -0.000451518 0.000296492 -0.000326638 19 1 -0.000146409 -0.000050709 -0.000474107 ------------------------------------------------------------------- Cartesian Forces: Max 0.021555871 RMS 0.004035878 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 = 0.000002023 at pt 33 Maximum DWI gradient std dev = 0.004013447 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24948 # 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 -0.532583 -0.349388 0.818226 2 6 0 -0.782597 0.938955 0.301345 3 1 0 -1.270842 -2.377631 0.975180 4 6 0 -1.459144 -1.379132 0.585239 5 6 0 -1.941507 1.189111 -0.446055 6 6 0 -2.826449 0.145560 -0.719367 7 6 0 -2.581421 -1.136183 -0.205764 8 1 0 -2.126073 2.183027 -0.850498 9 1 0 -3.699603 0.320444 -1.345021 10 1 0 -3.265879 -1.951299 -0.438933 11 16 0 1.969295 -0.289447 -0.141772 12 8 0 1.502251 1.299216 -0.326303 13 8 0 1.726304 -1.331145 -1.123613 14 6 0 0.826373 -0.620012 1.340373 15 1 0 1.135863 0.055106 2.152695 16 1 0 0.967108 -1.645717 1.706127 17 6 0 0.365517 1.894481 0.353269 18 1 0 0.692952 2.136572 1.381483 19 1 0 0.202917 2.831567 -0.210593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410496 0.000000 3 H 2.164124 3.419383 0.000000 4 C 1.404696 2.431427 1.088353 0.000000 5 C 2.439354 1.401520 3.897608 2.809290 0.000000 6 C 2.805527 2.418400 3.414366 2.428210 1.395285 7 C 2.421846 2.792692 2.157183 1.394351 2.423679 8 H 3.425926 2.163189 4.986394 3.898090 1.088810 9 H 3.893370 3.406172 4.308343 3.410882 2.157226 10 H 3.408441 3.881787 2.482266 2.154203 3.408253 11 S 2.680408 3.046019 4.013301 3.670171 4.192028 12 O 2.858040 2.396718 4.785719 4.095646 3.447598 13 O 3.136425 3.671301 3.805648 3.615185 4.501513 14 C 1.480756 2.469563 2.760599 2.523902 3.758379 15 H 2.174428 2.808767 3.618975 3.353807 4.184456 16 H 2.172075 3.422778 2.465442 2.685918 4.596540 17 C 2.461242 1.494620 4.616859 3.754962 2.541422 18 H 2.828284 2.185916 4.939596 4.198297 3.343345 19 H 3.423142 2.194379 5.542001 4.596279 2.711395 6 7 8 9 10 6 C 0.000000 7 C 1.402387 0.000000 8 H 2.158470 3.411770 0.000000 9 H 1.088313 2.161018 2.487924 0.000000 10 H 2.160685 1.089617 4.308270 2.483934 0.000000 11 S 4.849949 4.629263 4.836058 5.827194 5.500646 12 O 4.497006 4.756267 3.771026 5.390275 5.771793 13 O 4.803294 4.408736 5.221571 5.676023 5.076935 14 C 4.262832 3.777570 4.623189 5.346051 4.656692 15 H 4.894572 4.560669 4.918073 5.973789 5.487944 16 H 4.845902 4.062882 5.546474 5.912147 4.755296 17 C 3.794459 4.264022 2.782145 4.678352 5.348331 18 H 4.556740 4.894058 3.595942 5.479661 5.974692 19 H 4.080508 4.847226 2.500855 4.777273 5.912740 11 12 13 14 15 11 S 0.000000 12 O 1.666142 0.000000 13 O 1.451962 2.757663 0.000000 14 C 1.900604 2.630219 2.717870 0.000000 15 H 2.465340 2.797763 3.606176 1.100652 0.000000 16 H 2.501715 3.617980 2.946653 1.098022 1.766550 17 C 2.754398 1.452006 3.799683 2.740335 2.686013 18 H 3.136068 2.067042 4.400953 2.760117 2.263502 19 H 3.586858 2.012401 4.525758 3.835048 3.763543 16 17 18 19 16 H 0.000000 17 C 3.837335 0.000000 18 H 3.806083 1.105914 0.000000 19 H 4.929896 1.105672 1.804954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775131 0.8571386 0.7102013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9829490829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000216 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667280771645E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002635943 -0.002858290 -0.005651883 2 6 0.002613292 -0.002496028 -0.004790739 3 1 -0.000168888 -0.000037514 0.000150184 4 6 -0.000128173 -0.000872153 0.000141735 5 6 0.000500615 -0.000045845 0.000427999 6 6 -0.001042676 0.000569453 0.002308220 7 6 -0.001639742 0.000711990 0.002174617 8 1 -0.000023795 0.000048015 0.000209549 9 1 -0.000170608 0.000138604 0.000337526 10 1 -0.000269818 0.000128384 0.000349289 11 16 -0.000273509 -0.001352918 0.016417984 12 8 0.000407895 0.003456112 -0.001911290 13 8 -0.005847127 0.006293998 0.001277284 14 6 0.003444566 -0.003193432 -0.005914979 15 1 -0.000145382 -0.000645113 -0.000033547 16 1 0.000212695 -0.000433486 -0.000721880 17 6 0.000367093 0.000372801 -0.004055491 18 1 -0.000304370 0.000245673 -0.000302175 19 1 -0.000168011 -0.000030249 -0.000412403 ------------------------------------------------------------------- Cartesian Forces: Max 0.016417984 RMS 0.003070812 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 = 0.000001036 at pt 33 Maximum DWI gradient std dev = 0.003714246 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51407 # 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 -0.527210 -0.355489 0.806086 2 6 0 -0.777072 0.933583 0.290966 3 1 0 -1.274943 -2.379036 0.978368 4 6 0 -1.459520 -1.381297 0.584938 5 6 0 -1.940656 1.188737 -0.445585 6 6 0 -2.829294 0.146753 -0.714043 7 6 0 -2.585493 -1.134727 -0.200653 8 1 0 -2.126947 2.184047 -0.845725 9 1 0 -3.705243 0.323997 -1.335192 10 1 0 -3.274112 -1.947822 -0.428625 11 16 0 1.970328 -0.290056 -0.129124 12 8 0 1.504152 1.304115 -0.329523 13 8 0 1.716431 -1.320204 -1.121934 14 6 0 0.831926 -0.627585 1.330164 15 1 0 1.130887 0.038681 2.154920 16 1 0 0.970331 -1.657435 1.689271 17 6 0 0.366047 1.895282 0.344245 18 1 0 0.685897 2.142979 1.373608 19 1 0 0.198831 2.830522 -0.222067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410491 0.000000 3 H 2.164146 3.419626 0.000000 4 C 1.403706 2.431219 1.088273 0.000000 5 C 2.439086 1.400549 3.898695 2.810435 0.000000 6 C 2.804037 2.416766 3.414656 2.428697 1.395520 7 C 2.420178 2.791054 2.157762 1.394907 2.423694 8 H 3.425913 2.162843 4.987480 3.899223 1.088788 9 H 3.891871 3.404434 4.308747 3.411481 2.157069 10 H 3.406685 3.880144 2.482388 2.154299 3.408284 11 S 2.667695 3.036770 4.015242 3.669408 4.193181 12 O 2.858377 2.392965 4.795784 4.102563 3.448693 13 O 3.111569 3.646011 3.805353 3.606080 4.486259 14 C 1.481873 2.471043 2.762289 2.524712 3.760256 15 H 2.173479 2.813446 3.607998 3.345353 4.185645 16 H 2.172029 3.423748 2.463199 2.683278 4.596972 17 C 2.465193 1.494800 4.622203 3.758537 2.538487 18 H 2.834793 2.185185 4.944667 4.200635 3.334490 19 H 3.425624 2.194076 5.545498 4.597913 2.706071 6 7 8 9 10 6 C 0.000000 7 C 1.401856 0.000000 8 H 2.158981 3.411839 0.000000 9 H 1.088361 2.160763 2.488049 0.000000 10 H 2.160225 1.089629 4.308400 2.483727 0.000000 11 S 4.854823 4.634015 4.839666 5.834704 5.508362 12 O 4.501787 4.763376 3.771687 5.395349 5.780720 13 O 4.793949 4.403374 5.208418 5.669517 5.077411 14 C 4.264143 3.778802 4.625441 5.347480 4.657887 15 H 4.891386 4.553799 4.921376 5.970799 5.479500 16 H 4.844395 4.060655 5.547641 5.910537 4.752379 17 C 3.793090 4.264910 2.777487 4.675987 5.349536 18 H 4.549700 4.891180 3.583186 5.470686 5.971965 19 H 4.076051 4.845216 2.493215 4.771112 5.910717 11 12 13 14 15 11 S 0.000000 12 O 1.672979 0.000000 13 O 1.453045 2.749550 0.000000 14 C 1.881331 2.633992 2.697194 0.000000 15 H 2.455521 2.813023 3.595442 1.101595 0.000000 16 H 2.485212 3.623709 2.928014 1.099411 1.766187 17 C 2.751998 1.448697 3.783195 2.748443 2.703791 18 H 3.134904 2.067338 4.391283 2.774750 2.288347 19 H 3.589547 2.011300 4.510144 3.843011 3.783274 16 17 18 19 16 H 0.000000 17 C 3.846563 0.000000 18 H 3.824093 1.106004 0.000000 19 H 4.938642 1.106049 1.804474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849204 0.8585573 0.7101001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1435890071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680390561177E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001886741 -0.002341613 -0.004594891 2 6 0.002046401 -0.002039164 -0.004020746 3 1 -0.000120926 -0.000045222 0.000071117 4 6 -0.000186816 -0.000897489 -0.000348799 5 6 0.000258215 -0.000275549 0.000021954 6 6 -0.001323747 0.000467332 0.002179120 7 6 -0.001763000 0.000504092 0.002128359 8 1 -0.000027718 0.000014204 0.000134963 9 1 -0.000212291 0.000115445 0.000358633 10 1 -0.000293858 0.000125448 0.000375033 11 16 0.002280537 -0.000189412 0.012159849 12 8 0.001551082 0.002168180 -0.001623152 13 8 -0.005181987 0.006043214 0.000705618 14 6 0.001423872 -0.003064864 -0.002874063 15 1 -0.000227937 -0.000584270 0.000086018 16 1 0.000044351 -0.000386459 -0.000494005 17 6 0.000180480 0.000246164 -0.003581174 18 1 -0.000218296 0.000197999 -0.000287498 19 1 -0.000115105 -0.000058037 -0.000396335 ------------------------------------------------------------------- Cartesian Forces: Max 0.012159849 RMS 0.002410887 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 = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.003718405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77870 # 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 -0.522736 -0.361532 0.794383 2 6 0 -0.771799 0.928147 0.280281 3 1 0 -1.278401 -2.381022 0.979492 4 6 0 -1.460198 -1.383869 0.583466 5 6 0 -1.940137 1.187700 -0.445981 6 6 0 -2.833495 0.147915 -0.707869 7 6 0 -2.590829 -1.133478 -0.194719 8 1 0 -2.127802 2.184151 -0.842576 9 1 0 -3.713283 0.327758 -1.322878 10 1 0 -3.284644 -1.944030 -0.415934 11 16 0 1.973572 -0.289824 -0.117589 12 8 0 1.508279 1.307805 -0.332448 13 8 0 1.706053 -1.307497 -1.121049 14 6 0 0.834298 -0.635877 1.324367 15 1 0 1.122953 0.021408 2.160435 16 1 0 0.970213 -1.669890 1.675329 17 6 0 0.366701 1.895474 0.334335 18 1 0 0.679464 2.149212 1.364462 19 1 0 0.195858 2.828127 -0.235701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410533 0.000000 3 H 2.164171 3.419962 0.000000 4 C 1.403030 2.431302 1.088210 0.000000 5 C 2.438780 1.399942 3.899441 2.811239 0.000000 6 C 2.802838 2.415739 3.414824 2.428961 1.395646 7 C 2.418932 2.790124 2.158148 1.395203 2.423716 8 H 3.425839 2.162660 4.988208 3.900007 1.088770 9 H 3.890695 3.403369 4.308950 3.411775 2.156965 10 H 3.405482 3.879241 2.482577 2.154341 3.408275 11 S 2.658644 3.029656 4.018959 3.671402 4.196193 12 O 2.860324 2.391303 4.805645 4.110458 3.452374 13 O 3.087268 3.619610 3.804169 3.596714 4.469499 14 C 1.482461 2.473021 2.761878 2.524508 3.762586 15 H 2.172794 2.819084 3.596220 3.336810 4.187620 16 H 2.171811 3.424990 2.458895 2.679715 4.597381 17 C 2.469173 1.494933 4.627202 3.762142 2.536008 18 H 2.841497 2.184630 4.950197 4.203661 3.326336 19 H 3.428028 2.193746 5.548456 4.599398 2.701424 6 7 8 9 10 6 C 0.000000 7 C 1.401491 0.000000 8 H 2.159261 3.411858 0.000000 9 H 1.088397 2.160523 2.488099 0.000000 10 H 2.159860 1.089638 4.308386 2.483406 0.000000 11 S 4.862915 4.642355 4.844319 5.845892 5.520349 12 O 4.509688 4.772999 3.774824 5.404272 5.792540 13 O 4.785023 4.399041 5.193033 5.664275 5.080298 14 C 4.265796 3.779778 4.628416 5.349486 4.658927 15 H 4.888420 4.546723 4.925742 5.967956 5.470607 16 H 4.842751 4.057811 5.548979 5.908890 4.748931 17 C 3.792282 4.266313 2.773265 4.674436 5.351356 18 H 4.543195 4.888958 3.571131 5.462208 5.969806 19 H 4.072279 4.843719 2.486443 4.766045 5.909303 11 12 13 14 15 11 S 0.000000 12 O 1.677820 0.000000 13 O 1.454014 2.738761 0.000000 14 C 1.870009 2.641436 2.681620 0.000000 15 H 2.451491 2.831564 3.588053 1.101977 0.000000 16 H 2.475049 3.631440 2.914193 1.100377 1.766111 17 C 2.749872 1.446774 3.764442 2.757997 2.723725 18 H 3.133701 2.067462 4.379552 2.789677 2.314693 19 H 3.591077 2.010768 4.490870 3.852368 3.805081 16 17 18 19 16 H 0.000000 17 C 3.856723 0.000000 18 H 3.842748 1.106058 0.000000 19 H 4.948113 1.106332 1.804250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922763 0.8589535 0.7096017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2472473472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000436 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691127338744E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226917 -0.001896094 -0.003549738 2 6 0.001586477 -0.001721819 -0.003415984 3 1 -0.000081720 -0.000055712 -0.000004199 4 6 -0.000289263 -0.000837957 -0.000638379 5 6 0.000124234 -0.000456752 -0.000256129 6 6 -0.001542663 0.000375262 0.002083390 7 6 -0.001877376 0.000346450 0.001987293 8 1 -0.000015076 -0.000016208 0.000057400 9 1 -0.000231051 0.000104071 0.000364221 10 1 -0.000290662 0.000113851 0.000364480 11 16 0.003422974 0.000419691 0.009227130 12 8 0.002167166 0.001311568 -0.001060794 13 8 -0.004338840 0.005733807 0.000236148 14 6 0.000380601 -0.002599842 -0.001261966 15 1 -0.000257596 -0.000490367 0.000126385 16 1 -0.000031405 -0.000308434 -0.000340721 17 6 0.000276153 -0.000084697 -0.003260504 18 1 -0.000172296 0.000156172 -0.000271978 19 1 -0.000056571 -0.000092992 -0.000386057 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227130 RMS 0.001998236 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003864239 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.04372 # 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 -0.519426 -0.367288 0.783849 2 6 0 -0.766994 0.922687 0.269590 3 1 0 -1.281168 -2.383580 0.978270 4 6 0 -1.461315 -1.386608 0.581132 5 6 0 -1.939865 1.185999 -0.447210 6 6 0 -2.838988 0.149020 -0.700959 7 6 0 -2.597319 -1.132443 -0.188295 8 1 0 -2.128159 2.183159 -0.841709 9 1 0 -3.723289 0.331815 -1.308627 10 1 0 -3.296641 -1.940264 -0.402004 11 16 0 1.978160 -0.289099 -0.107115 12 8 0 1.514283 1.310387 -0.334386 13 8 0 1.696142 -1.293529 -1.121091 14 6 0 0.834661 -0.643759 1.321285 15 1 0 1.113406 0.005224 2.167217 16 1 0 0.968383 -1.681472 1.664080 17 6 0 0.367753 1.894694 0.323776 18 1 0 0.673234 2.155072 1.354515 19 1 0 0.194325 2.824173 -0.251135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410598 0.000000 3 H 2.164135 3.420234 0.000000 4 C 1.402591 2.431456 1.088175 0.000000 5 C 2.438412 1.399558 3.899713 2.811548 0.000000 6 C 2.802070 2.415302 3.414772 2.428969 1.395756 7 C 2.418298 2.789858 2.158349 1.395394 2.423727 8 H 3.425674 2.162532 4.988468 3.900306 1.088766 9 H 3.889980 3.402878 4.308970 3.411846 2.156912 10 H 3.404911 3.879000 2.482703 2.154417 3.408284 11 S 2.652898 3.024269 4.023448 3.675351 4.200298 12 O 2.863741 2.391510 4.814873 4.118997 3.458228 13 O 3.065201 3.593416 3.802618 3.588281 4.452271 14 C 1.482844 2.474897 2.760683 2.524116 3.764782 15 H 2.172237 2.824647 3.585243 3.328971 4.189502 16 H 2.171511 3.426044 2.454338 2.676407 4.597591 17 C 2.472916 1.495120 4.631515 3.765456 2.534122 18 H 2.847877 2.184054 4.955866 4.206889 3.318675 19 H 3.430169 2.193386 5.550605 4.600488 2.697560 6 7 8 9 10 6 C 0.000000 7 C 1.401205 0.000000 8 H 2.159354 3.411785 0.000000 9 H 1.088423 2.160325 2.487957 0.000000 10 H 2.159613 1.089632 4.308284 2.483211 0.000000 11 S 4.873347 4.653261 4.849076 5.859667 5.535055 12 O 4.520410 4.784771 3.779747 5.416540 5.806573 13 O 4.777537 4.396574 5.175972 5.661020 5.085590 14 C 4.267747 3.781023 4.631232 5.351924 4.660291 15 H 4.885543 4.540067 4.929988 5.965046 5.462082 16 H 4.841506 4.055485 5.550038 5.907800 4.746167 17 C 3.792182 4.268188 2.769683 4.673752 5.353638 18 H 4.537060 4.887181 3.559773 5.453990 5.968002 19 H 4.069370 4.842730 2.480647 4.762126 5.908424 11 12 13 14 15 11 S 0.000000 12 O 1.680830 0.000000 13 O 1.454841 2.726235 0.000000 14 C 1.863787 2.649871 2.670122 0.000000 15 H 2.450920 2.849942 3.583198 1.102033 0.000000 16 H 2.468903 3.639106 2.904705 1.101017 1.766104 17 C 2.747367 1.445379 3.743931 2.767086 2.743058 18 H 3.132598 2.067182 4.366671 2.803679 2.340104 19 H 3.590999 2.010166 4.468529 3.861229 3.826174 16 17 18 19 16 H 0.000000 17 C 3.866022 0.000000 18 H 3.860313 1.106136 0.000000 19 H 4.956617 1.106586 1.804206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999384 0.8584559 0.7087796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3117488339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700312063614E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755268 -0.001555733 -0.002734759 2 6 0.001231379 -0.001500329 -0.002948449 3 1 -0.000058336 -0.000061914 -0.000052519 4 6 -0.000390680 -0.000749022 -0.000736133 5 6 0.000043061 -0.000575690 -0.000441546 6 6 -0.001664783 0.000317285 0.001992793 7 6 -0.001910398 0.000249768 0.001833000 8 1 0.000000007 -0.000037983 -0.000005574 9 1 -0.000233408 0.000097389 0.000359038 10 1 -0.000272508 0.000099845 0.000337016 11 16 0.003636413 0.000551411 0.007304088 12 8 0.002499099 0.000786818 -0.000472311 13 8 -0.003448604 0.005358678 -0.000131556 14 6 -0.000065535 -0.002042176 -0.000587490 15 1 -0.000245672 -0.000382787 0.000116053 16 1 -0.000050608 -0.000231691 -0.000238773 17 6 0.000342924 -0.000332440 -0.002968098 18 1 -0.000151422 0.000126533 -0.000254909 19 1 -0.000016198 -0.000117962 -0.000369871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304088 RMS 0.001715605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004233548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30911 # 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 -0.517138 -0.372741 0.774428 2 6 0 -0.762693 0.917198 0.258935 3 1 0 -1.283544 -2.386543 0.975340 4 6 0 -1.462913 -1.389376 0.578376 5 6 0 -1.939800 1.183743 -0.449181 6 6 0 -2.845553 0.150098 -0.693430 7 6 0 -2.604709 -1.131542 -0.181499 8 1 0 -2.127933 2.181179 -0.843095 9 1 0 -3.734786 0.336153 -1.292888 10 1 0 -3.309474 -1.936623 -0.387438 11 16 0 1.983361 -0.288290 -0.097456 12 8 0 1.521806 1.312186 -0.334960 13 8 0 1.687335 -1.278750 -1.122104 14 6 0 0.833959 -0.650706 1.319436 15 1 0 1.103340 -0.008765 2.173664 16 1 0 0.965994 -1.691422 1.655109 17 6 0 0.369063 1.893098 0.312803 18 1 0 0.666687 2.160759 1.344099 19 1 0 0.193938 2.818886 -0.267978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410664 0.000000 3 H 2.164057 3.420413 0.000000 4 C 1.402310 2.431591 1.088161 0.000000 5 C 2.437997 1.399305 3.899599 2.811447 0.000000 6 C 2.801693 2.415315 3.414559 2.428819 1.395875 7 C 2.418166 2.790043 2.158421 1.395559 2.423696 8 H 3.425427 2.162405 4.988364 3.900217 1.088779 9 H 3.889676 3.402808 4.308888 3.411815 2.156901 10 H 3.404820 3.879199 2.482737 2.154544 3.408299 11 S 2.649492 3.020104 4.028179 3.680482 4.204971 12 O 2.868276 2.393253 4.823636 4.128095 3.465871 13 O 3.045880 3.568206 3.801657 3.581611 4.435404 14 C 1.483159 2.476345 2.759593 2.523971 3.766557 15 H 2.171702 2.829430 3.575895 3.322151 4.190715 16 H 2.171221 3.426742 2.450653 2.673981 4.597635 17 C 2.476384 1.495378 4.635234 3.768461 2.532716 18 H 2.853873 2.183382 4.961586 4.210106 3.311222 19 H 3.432015 2.192989 5.552052 4.601189 2.694321 6 7 8 9 10 6 C 0.000000 7 C 1.400957 0.000000 8 H 2.159321 3.411618 0.000000 9 H 1.088440 2.160182 2.487651 0.000000 10 H 2.159458 1.089615 4.308126 2.483191 0.000000 11 S 4.885261 4.665675 4.853554 5.875048 5.551143 12 O 4.533516 4.798279 3.786019 5.431576 5.822265 13 O 4.772048 4.396368 5.158025 5.660077 5.093195 14 C 4.269863 3.782651 4.633456 5.354583 4.662085 15 H 4.882542 4.533988 4.933337 5.961829 5.454246 16 H 4.840942 4.054197 5.550716 5.907544 4.744654 17 C 3.792665 4.270374 2.766600 4.673745 5.356186 18 H 4.531017 4.885563 3.548822 5.445719 5.966290 19 H 4.067179 4.842085 2.475584 4.759126 5.907879 11 12 13 14 15 11 S 0.000000 12 O 1.682547 0.000000 13 O 1.455522 2.712922 0.000000 14 C 1.860121 2.657649 2.661542 0.000000 15 H 2.451644 2.865871 3.579944 1.101979 0.000000 16 H 2.464812 3.645677 2.898886 1.101454 1.766097 17 C 2.744581 1.444255 3.722556 2.774955 2.760263 18 H 3.132020 2.066529 4.353631 2.816544 2.363404 19 H 3.589659 2.009444 4.444141 3.868796 3.845028 16 17 18 19 16 H 0.000000 17 C 3.873874 0.000000 18 H 3.876288 1.106253 0.000000 19 H 4.963589 1.106824 1.804278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080004 0.8572676 0.7076954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3499359283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708347022604E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446093 -0.001298913 -0.002173685 2 6 0.000961910 -0.001324958 -0.002593210 3 1 -0.000047625 -0.000060732 -0.000071864 4 6 -0.000465558 -0.000652806 -0.000703410 5 6 -0.000018011 -0.000631216 -0.000556751 6 6 -0.001687844 0.000280629 0.001888260 7 6 -0.001863839 0.000198560 0.001702363 8 1 0.000009445 -0.000051497 -0.000048061 9 1 -0.000224285 0.000090653 0.000345977 10 1 -0.000249199 0.000087458 0.000308314 11 16 0.003422779 0.000422650 0.005948950 12 8 0.002622367 0.000502407 0.000072156 13 8 -0.002601642 0.004919187 -0.000419803 14 6 -0.000241110 -0.001550753 -0.000345086 15 1 -0.000218304 -0.000283738 0.000088272 16 1 -0.000049673 -0.000170054 -0.000166379 17 6 0.000342804 -0.000454280 -0.002688393 18 1 -0.000145722 0.000109130 -0.000238401 19 1 0.000007413 -0.000131724 -0.000349250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948950 RMS 0.001494118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004563737 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57467 # 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 -0.515631 -0.377920 0.765774 2 6 0 -0.758858 0.911702 0.248229 3 1 0 -1.285862 -2.389660 0.971617 4 6 0 -1.464975 -1.392082 0.575581 5 6 0 -1.939949 1.181084 -0.451787 6 6 0 -2.852918 0.151164 -0.685411 7 6 0 -2.612751 -1.130690 -0.174310 8 1 0 -2.127323 2.178431 -0.846359 9 1 0 -3.747326 0.340670 -1.276041 10 1 0 -3.322811 -1.933069 -0.372341 11 16 0 1.988749 -0.287673 -0.088468 12 8 0 1.530492 1.313533 -0.333936 13 8 0 1.680005 -1.263545 -1.124087 14 6 0 0.832680 -0.656668 1.318008 15 1 0 1.093275 -0.020288 2.179030 16 1 0 0.963467 -1.699660 1.648079 17 6 0 0.370409 1.890986 0.301570 18 1 0 0.659354 2.166610 1.333400 19 1 0 0.194334 2.812573 -0.285994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410722 0.000000 3 H 2.163960 3.420528 0.000000 4 C 1.402124 2.431703 1.088158 0.000000 5 C 2.437546 1.399130 3.899246 2.811097 0.000000 6 C 2.801568 2.415614 3.414263 2.428599 1.396005 7 C 2.418333 2.790488 2.158423 1.395726 2.423625 8 H 3.425121 2.162272 4.988040 3.899894 1.088805 9 H 3.889631 3.403001 4.308767 3.411753 2.156920 10 H 3.405004 3.879650 2.482712 2.154710 3.408309 11 S 2.647601 3.016821 4.033015 3.686311 4.209977 12 O 2.873499 2.396144 4.832179 4.137680 3.474966 13 O 3.029311 3.544433 3.802168 3.577191 4.419532 14 C 1.483444 2.477338 2.758889 2.524134 3.767888 15 H 2.171122 2.833195 3.568201 3.316250 4.191055 16 H 2.170988 3.427127 2.448098 2.672487 4.597603 17 C 2.479614 1.495689 4.638547 3.771240 2.531651 18 H 2.859619 2.182594 4.967328 4.213235 3.303714 19 H 3.433586 2.192551 5.552998 4.601602 2.691543 6 7 8 9 10 6 C 0.000000 7 C 1.400734 0.000000 8 H 2.159214 3.411388 0.000000 9 H 1.088449 2.160086 2.487248 0.000000 10 H 2.159361 1.089593 4.307936 2.483299 0.000000 11 S 4.898026 4.678872 4.857788 5.891324 5.567816 12 O 4.548507 4.813125 3.793446 5.448797 5.839216 13 O 4.768777 4.398577 5.140046 5.661494 5.103093 14 C 4.271992 3.784535 4.635071 5.357259 4.664181 15 H 4.879228 4.528336 4.935544 5.958123 5.447021 16 H 4.841025 4.053907 5.551107 5.908045 4.744339 17 C 3.793540 4.272731 2.763879 4.674192 5.358864 18 H 4.524785 4.883856 3.537945 5.437101 5.964441 19 H 4.065511 4.841644 2.471080 4.756804 5.907527 11 12 13 14 15 11 S 0.000000 12 O 1.683483 0.000000 13 O 1.456075 2.699634 0.000000 14 C 1.857640 2.664123 2.655200 0.000000 15 H 2.452533 2.878409 3.577781 1.101929 0.000000 16 H 2.461810 3.650923 2.896295 1.101765 1.766083 17 C 2.741843 1.443299 3.701162 2.781614 2.774952 18 H 3.132492 2.065583 4.341306 2.828635 2.384513 19 H 3.587542 2.008665 4.418637 3.875040 3.861287 16 17 18 19 16 H 0.000000 17 C 3.880405 0.000000 18 H 3.890958 1.106405 0.000000 19 H 4.969150 1.107049 1.804425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163420 0.8555563 0.7063878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3675144599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715446417699E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-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 0.000250582 -0.001095487 -0.001799198 2 6 0.000756347 -0.001170966 -0.002320348 3 1 -0.000044210 -0.000053974 -0.000070423 4 6 -0.000512592 -0.000554185 -0.000600019 5 6 -0.000071798 -0.000637984 -0.000620095 6 6 -0.001633306 0.000251741 0.001763423 7 6 -0.001766874 0.000173925 0.001600191 8 1 0.000011993 -0.000058522 -0.000072546 9 1 -0.000207584 0.000082460 0.000326480 10 1 -0.000225343 0.000078169 0.000284407 11 16 0.003060117 0.000209495 0.004896375 12 8 0.002599929 0.000361475 0.000551178 13 8 -0.001844139 0.004438388 -0.000634900 14 6 -0.000308635 -0.001175836 -0.000273733 15 1 -0.000189220 -0.000204584 0.000059532 16 1 -0.000045301 -0.000124891 -0.000114608 17 6 0.000297003 -0.000481532 -0.002424790 18 1 -0.000147807 0.000100007 -0.000224141 19 1 0.000020841 -0.000137700 -0.000326785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896375 RMS 0.001308360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005034161 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84029 # 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 -0.514697 -0.382833 0.757572 2 6 0 -0.755440 0.906244 0.237380 3 1 0 -1.288370 -2.392681 0.967912 4 6 0 -1.467469 -1.394642 0.573036 5 6 0 -1.940339 1.178162 -0.454927 6 6 0 -2.860820 0.152208 -0.677052 7 6 0 -2.621257 -1.129822 -0.166665 8 1 0 -2.126599 2.175131 -0.851064 9 1 0 -3.760502 0.345227 -1.258470 10 1 0 -3.336489 -1.929528 -0.356604 11 16 0 1.994106 -0.287370 -0.080117 12 8 0 1.540031 1.314666 -0.331167 13 8 0 1.674358 -1.248242 -1.126984 14 6 0 0.831046 -0.661813 1.316596 15 1 0 1.083432 -0.029589 2.183101 16 1 0 0.960857 -1.706441 1.642604 17 6 0 0.371608 1.888625 0.290177 18 1 0 0.650903 2.172924 1.322505 19 1 0 0.195263 2.805485 -0.305054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410771 0.000000 3 H 2.163863 3.420614 0.000000 4 C 1.401993 2.431815 1.088157 0.000000 5 C 2.437070 1.399005 3.898776 2.810628 0.000000 6 C 2.801554 2.416068 3.413937 2.428352 1.396140 7 C 2.418636 2.791073 2.158394 1.395892 2.423537 8 H 3.424779 2.162143 4.987606 3.899460 1.088837 9 H 3.889697 3.403338 4.308637 3.411679 2.156955 10 H 3.405314 3.880236 2.482669 2.154894 3.408319 11 S 2.646683 3.014220 4.037989 3.692582 4.215225 12 O 2.879021 2.399841 4.840649 4.147648 3.485244 13 O 3.015368 3.522387 3.804745 3.575273 4.405125 14 C 1.483699 2.477992 2.758516 2.524498 3.768869 15 H 2.170468 2.836029 3.561788 3.311008 4.190590 16 H 2.170825 3.427310 2.446458 2.671696 4.597554 17 C 2.482643 1.496027 4.641598 3.773865 2.530818 18 H 2.865252 2.181691 4.973054 4.216246 3.295960 19 H 3.434907 2.192074 5.553606 4.601824 2.689134 6 7 8 9 10 6 C 0.000000 7 C 1.400531 0.000000 8 H 2.159069 3.411129 0.000000 9 H 1.088453 2.160020 2.486799 0.000000 10 H 2.159299 1.089571 4.307732 2.483477 0.000000 11 S 4.911198 4.692419 4.861942 5.907978 5.584655 12 O 4.564913 4.828964 3.801956 5.467664 5.857123 13 O 4.767760 4.403242 5.122781 5.665168 5.115292 14 C 4.274007 3.786488 4.636233 5.359795 4.666374 15 H 4.875515 4.522901 4.936724 5.953872 5.440181 16 H 4.841549 4.054317 5.551339 5.909044 4.744869 17 C 3.794637 4.275157 2.761441 4.674903 5.361586 18 H 4.518155 4.881884 3.526886 5.427928 5.962283 19 H 4.064223 4.841340 2.467087 4.754992 5.907307 11 12 13 14 15 11 S 0.000000 12 O 1.683962 0.000000 13 O 1.456518 2.686981 0.000000 14 C 1.855727 2.669129 2.650689 0.000000 15 H 2.453148 2.887394 3.576446 1.101924 0.000000 16 H 2.459499 3.654901 2.896488 1.101990 1.766068 17 C 2.739447 1.442466 3.680412 2.787355 2.787363 18 H 3.134420 2.064409 4.330338 2.840461 2.403907 19 H 3.584994 2.007890 4.392720 3.880222 3.875229 16 17 18 19 16 H 0.000000 17 C 3.885971 0.000000 18 H 3.904870 1.106585 0.000000 19 H 4.973629 1.107263 1.804629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247869 0.8534436 0.7048826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3666669158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000523 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721754523666E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127301 -0.000926345 -0.001539444 2 6 0.000596587 -0.001030443 -0.002099033 3 1 -0.000044205 -0.000044430 -0.000057328 4 6 -0.000539204 -0.000455332 -0.000466448 5 6 -0.000119545 -0.000615196 -0.000647355 6 6 -0.001529827 0.000224564 0.001620572 7 6 -0.001646000 0.000163664 0.001518484 8 1 0.000009840 -0.000061003 -0.000084469 9 1 -0.000186821 0.000073177 0.000301850 10 1 -0.000202549 0.000071770 0.000265462 11 16 0.002672885 0.000010690 0.004026470 12 8 0.002485179 0.000296159 0.000954549 13 8 -0.001195845 0.003944378 -0.000778867 14 6 -0.000331330 -0.000912105 -0.000270911 15 1 -0.000162450 -0.000147343 0.000035160 16 1 -0.000041956 -0.000093575 -0.000080072 17 6 0.000231313 -0.000454310 -0.002181763 18 1 -0.000152401 0.000095115 -0.000213026 19 1 0.000029027 -0.000139434 -0.000303830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026470 RMS 0.001149666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005792641 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10594 # 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 -0.514190 -0.387470 0.749621 2 6 0 -0.752404 0.900872 0.226355 3 1 0 -1.291233 -2.395406 0.964817 4 6 0 -1.470374 -1.396977 0.570950 5 6 0 -1.940991 1.175077 -0.458518 6 6 0 -2.869039 0.153213 -0.668515 7 6 0 -2.630095 -1.128887 -0.158515 8 1 0 -2.125974 2.171447 -0.856848 9 1 0 -3.773959 0.349693 -1.240569 10 1 0 -3.350415 -1.925931 -0.340107 11 16 0 1.999326 -0.287393 -0.072421 12 8 0 1.550160 1.315728 -0.326584 13 8 0 1.670481 -1.233122 -1.130684 14 6 0 0.829167 -0.666378 1.314967 15 1 0 1.073935 -0.037165 2.185899 16 1 0 0.958113 -1.712148 1.638196 17 6 0 0.372538 1.886208 0.278694 18 1 0 0.641168 2.179900 1.311439 19 1 0 0.196579 2.797796 -0.325065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410808 0.000000 3 H 2.163772 3.420688 0.000000 4 C 1.401897 2.431940 1.088156 0.000000 5 C 2.436578 1.398920 3.898258 2.810114 0.000000 6 C 2.801564 2.416594 3.413605 2.428091 1.396272 7 C 2.418980 2.791732 2.158355 1.396045 2.423451 8 H 3.424419 2.162032 4.987123 3.898982 1.088870 9 H 3.889776 3.403742 4.308505 3.411591 2.156997 10 H 3.405663 3.880896 2.482632 2.155080 3.408335 11 S 2.646419 3.012185 4.043187 3.699179 4.220662 12 O 2.884552 2.404090 4.849097 4.157879 3.496473 13 O 3.003908 3.502265 3.809695 3.575944 4.392489 14 C 1.483918 2.478450 2.758304 2.524921 3.769613 15 H 2.169735 2.838176 3.556173 3.306155 4.189541 16 H 2.170717 3.427395 2.445371 2.671310 4.597508 17 C 2.485492 1.496369 4.644471 3.776379 2.530139 18 H 2.870868 2.180680 4.978730 4.219121 3.287851 19 H 3.435996 2.191565 5.553983 4.601923 2.687049 6 7 8 9 10 6 C 0.000000 7 C 1.400348 0.000000 8 H 2.158907 3.410866 0.000000 9 H 1.088453 2.159968 2.486340 0.000000 10 H 2.159263 1.089549 4.307526 2.483684 0.000000 11 S 4.924474 4.706067 4.866140 5.924633 5.601446 12 O 4.582322 4.845505 3.811482 5.487698 5.875727 13 O 4.768937 4.410320 5.106775 5.670917 5.129755 14 C 4.275822 3.788345 4.637121 5.362083 4.668474 15 H 4.871444 4.517519 4.937175 5.949153 5.433509 16 H 4.842270 4.055071 5.551500 5.910244 4.745819 17 C 3.795826 4.277587 2.759235 4.675733 5.364298 18 H 4.511012 4.879549 3.515483 5.418095 5.959714 19 H 4.063224 4.841143 2.463607 4.753581 5.907199 11 12 13 14 15 11 S 0.000000 12 O 1.684145 0.000000 13 O 1.456868 2.675387 0.000000 14 C 1.854116 2.672688 2.647681 0.000000 15 H 2.453360 2.893040 3.575739 1.101973 0.000000 16 H 2.457695 3.657720 2.898901 1.102152 1.766059 17 C 2.737565 1.441736 3.660769 2.792502 2.797991 18 H 3.138025 2.063051 4.321131 2.852482 2.422260 19 H 3.582195 2.007164 4.366888 3.884633 3.887377 16 17 18 19 16 H 0.000000 17 C 3.890927 0.000000 18 H 3.918580 1.106788 0.000000 19 H 4.977342 1.107466 1.804883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331813 0.8510184 0.7032010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485349041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727384906363E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047459 -0.000783153 -0.001344599 2 6 0.000470365 -0.000902852 -0.001906097 3 1 -0.000045539 -0.000034124 -0.000039352 4 6 -0.000552984 -0.000359817 -0.000326619 5 6 -0.000158210 -0.000578105 -0.000650924 6 6 -0.001401474 0.000198344 0.001466538 7 6 -0.001518456 0.000161320 0.001447342 8 1 0.000005731 -0.000060673 -0.000088806 9 1 -0.000164823 0.000063725 0.000273741 10 1 -0.000181322 0.000067550 0.000249727 11 16 0.002313445 -0.000133320 0.003290925 12 8 0.002315557 0.000268659 0.001275442 13 8 -0.000661650 0.003461733 -0.000858733 14 6 -0.000331999 -0.000736834 -0.000297558 15 1 -0.000138578 -0.000109250 0.000016171 16 1 -0.000039766 -0.000072922 -0.000059789 17 6 0.000163845 -0.000402605 -0.001961413 18 1 -0.000156203 0.000091670 -0.000205168 19 1 0.000034599 -0.000139347 -0.000280828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461733 RMS 0.001014237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006860129 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37160 # 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 -0.514015 -0.391824 0.741835 2 6 0 -0.749726 0.895624 0.215188 3 1 0 -1.294560 -2.397694 0.962721 4 6 0 -1.473681 -1.399022 0.569465 5 6 0 -1.941899 1.171897 -0.462490 6 6 0 -2.877396 0.154167 -0.659960 7 6 0 -2.639169 -1.127847 -0.149848 8 1 0 -2.125557 2.167492 -0.863453 9 1 0 -3.787399 0.353975 -1.222718 10 1 0 -3.364518 -1.922219 -0.322795 11 16 0 2.004367 -0.287687 -0.065409 12 8 0 1.560647 1.316806 -0.320214 13 8 0 1.668372 -1.218411 -1.135043 14 6 0 0.827122 -0.670599 1.312969 15 1 0 1.064883 -0.043596 2.187549 16 1 0 0.955198 -1.717180 1.634319 17 6 0 0.373132 1.883854 0.267177 18 1 0 0.630132 2.187636 1.300196 19 1 0 0.198197 2.789616 -0.345931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410829 0.000000 3 H 2.163690 3.420759 0.000000 4 C 1.401827 2.432082 1.088154 0.000000 5 C 2.436078 1.398875 3.897724 2.809588 0.000000 6 C 2.801555 2.417152 3.413277 2.427818 1.396397 7 C 2.419320 2.792433 2.158308 1.396177 2.423376 8 H 3.424050 2.161950 4.986621 3.898489 1.088903 9 H 3.889824 3.404177 4.308372 3.411482 2.157039 10 H 3.406012 3.881598 2.482610 2.155256 3.408360 11 S 2.646645 3.010645 4.048716 3.706069 4.226236 12 O 2.889911 2.408707 4.857534 4.168260 3.508428 13 O 2.994784 3.484173 3.817105 3.579171 4.381775 14 C 1.484101 2.478835 2.758090 2.525290 3.770215 15 H 2.168932 2.839920 3.550909 3.301467 4.188182 16 H 2.170641 3.427454 2.444495 2.671066 4.597450 17 C 2.488180 1.496699 4.647217 3.778805 2.529557 18 H 2.876535 2.179575 4.984333 4.221861 3.279349 19 H 3.436865 2.191031 5.554194 4.601936 2.685258 6 7 8 9 10 6 C 0.000000 7 C 1.400188 0.000000 8 H 2.158737 3.410613 0.000000 9 H 1.088451 2.159925 2.485887 0.000000 10 H 2.159247 1.089527 4.307328 2.483898 0.000000 11 S 4.937645 4.719684 4.870426 5.941014 5.618084 12 O 4.600368 4.862489 3.821895 5.508462 5.894789 13 O 4.772178 4.419697 5.092347 5.678514 5.146365 14 C 4.277399 3.789997 4.637875 5.364071 4.670344 15 H 4.867133 4.512098 4.937249 5.944125 5.426845 16 H 4.842978 4.055865 5.551630 5.911393 4.746818 17 C 3.797016 4.279977 2.757212 4.676573 5.366962 18 H 4.503328 4.876821 3.503656 5.407586 5.956697 19 H 4.062447 4.841033 2.460631 4.752482 5.907187 11 12 13 14 15 11 S 0.000000 12 O 1.684105 0.000000 13 O 1.457140 2.665122 0.000000 14 C 1.852688 2.674906 2.645858 0.000000 15 H 2.453167 2.895746 3.575473 1.102068 0.000000 16 H 2.456274 3.659486 2.902887 1.102271 1.766063 17 C 2.736262 1.441098 3.642515 2.797323 2.807385 18 H 3.143346 2.061536 4.313872 2.865044 2.440246 19 H 3.579208 2.006514 4.341473 3.888519 3.898301 16 17 18 19 16 H 0.000000 17 C 3.895552 0.000000 18 H 3.932543 1.107006 0.000000 19 H 4.980527 1.107659 1.805181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414114 0.8483492 0.7013644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141921590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732432664411E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006461 -0.000663017 -0.001186084 2 6 0.000370283 -0.000789903 -0.001728415 3 1 -0.000047256 -0.000024244 -0.000020655 4 6 -0.000558994 -0.000271720 -0.000194098 5 6 -0.000184906 -0.000536130 -0.000639520 6 6 -0.001264394 0.000174469 0.001309244 7 6 -0.001393710 0.000163569 0.001379295 8 1 0.000001671 -0.000058829 -0.000088944 9 1 -0.000143491 0.000054942 0.000243966 10 1 -0.000161851 0.000064883 0.000235527 11 16 0.002000981 -0.000215635 0.002670126 12 8 0.002114828 0.000259080 0.001510792 13 8 -0.000237120 0.003009735 -0.000886714 14 6 -0.000319944 -0.000625842 -0.000335128 15 1 -0.000117496 -0.000085855 0.000002265 16 1 -0.000037986 -0.000060094 -0.000050203 17 6 0.000104631 -0.000344804 -0.001763574 18 1 -0.000157487 0.000088079 -0.000200038 19 1 0.000038701 -0.000138686 -0.000257843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009735 RMS 0.000899181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008217611 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63728 # 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 -0.514111 -0.395903 0.734198 2 6 0 -0.747378 0.890517 0.203956 3 1 0 -1.298427 -2.399465 0.961850 4 6 0 -1.477388 -1.400736 0.568672 5 6 0 -1.943027 1.168662 -0.466786 6 6 0 -2.885753 0.155070 -0.651530 7 6 0 -2.648411 -1.126667 -0.140687 8 1 0 -2.125359 2.163340 -0.870706 9 1 0 -3.800585 0.358027 -1.205252 10 1 0 -3.378737 -1.918342 -0.304694 11 16 0 2.009221 -0.288165 -0.059088 12 8 0 1.571281 1.317945 -0.312178 13 8 0 1.667955 -1.204263 -1.139905 14 6 0 0.824970 -0.674687 1.310507 15 1 0 1.056349 -0.049437 2.188216 16 1 0 0.952111 -1.721898 1.630475 17 6 0 0.373371 1.881618 0.255671 18 1 0 0.617896 2.196141 1.288748 19 1 0 0.200061 2.781008 -0.367524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410832 0.000000 3 H 2.163617 3.420825 0.000000 4 C 1.401781 2.432236 1.088153 0.000000 5 C 2.435575 1.398869 3.897184 2.809056 0.000000 6 C 2.801518 2.417724 3.412953 2.427533 1.396508 7 C 2.419644 2.793159 2.158254 1.396280 2.423313 8 H 3.423676 2.161899 4.986107 3.897988 1.088935 9 H 3.889831 3.404627 4.308234 3.411348 2.157078 10 H 3.406347 3.882328 2.482600 2.155415 3.408392 11 S 2.647284 3.009538 4.054681 3.713265 4.231882 12 O 2.895002 2.413559 4.865954 4.178697 3.520873 13 O 2.987829 3.468126 3.826918 3.584832 4.372992 14 C 1.484248 2.479233 2.757759 2.525534 3.770744 15 H 2.168076 2.841520 3.545642 3.296779 4.186772 16 H 2.170572 3.427525 2.443578 2.670774 4.597354 17 C 2.490726 1.497008 4.649868 3.781154 2.529021 18 H 2.882300 2.178394 4.989864 4.224481 3.270464 19 H 3.437528 2.190476 5.554278 4.601878 2.683717 6 7 8 9 10 6 C 0.000000 7 C 1.400050 0.000000 8 H 2.158561 3.410375 0.000000 9 H 1.088446 2.159888 2.485450 0.000000 10 H 2.159251 1.089506 4.307140 2.484112 0.000000 11 S 4.950578 4.733210 4.874767 5.956937 5.634527 12 O 4.618722 4.879686 3.832987 5.529553 5.914076 13 O 4.777296 4.431193 5.079611 5.687701 5.164939 14 C 4.278733 3.791389 4.638591 5.365752 4.671906 15 H 4.862731 4.506602 4.937272 5.938978 5.420092 16 H 4.843527 4.056485 5.551738 5.912321 4.747601 17 C 3.798141 4.282294 2.755311 4.677342 5.369546 18 H 4.495132 4.873715 3.491384 5.396450 5.953243 19 H 4.061830 4.840989 2.458106 4.751610 5.907253 11 12 13 14 15 11 S 0.000000 12 O 1.683876 0.000000 13 O 1.457348 2.656316 0.000000 14 C 1.851388 2.675943 2.644919 0.000000 15 H 2.452617 2.896008 3.575482 1.102201 0.000000 16 H 2.455136 3.660317 2.907814 1.102359 1.766088 17 C 2.735515 1.440544 3.625775 2.802020 2.816055 18 H 3.150274 2.059887 4.308564 2.878368 2.458435 19 H 3.576034 2.005956 4.316674 3.892060 3.908511 16 17 18 19 16 H 0.000000 17 C 3.900046 0.000000 18 H 3.947088 1.107234 0.000000 19 H 4.983347 1.107840 1.805518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494021 0.8454914 0.6993964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2649856315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736977616422E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044321 -0.000564633 -0.001049302 2 6 0.000291664 -0.000692626 -0.001560591 3 1 -0.000048903 -0.000015373 -0.000003525 4 6 -0.000559386 -0.000194148 -0.000076222 5 6 -0.000198525 -0.000494175 -0.000618698 6 6 -0.001128258 0.000154213 0.001155606 7 6 -0.001276089 0.000168737 0.001310045 8 1 -0.000001294 -0.000056267 -0.000086846 9 1 -0.000123841 0.000047333 0.000214199 10 1 -0.000144199 0.000063293 0.000221805 11 16 0.001737992 -0.000245466 0.002153618 12 8 0.001898249 0.000256249 0.001662508 13 8 0.000088237 0.002601944 -0.000876830 14 6 -0.000300222 -0.000558539 -0.000372538 15 1 -0.000099098 -0.000072730 -0.000007279 16 1 -0.000036032 -0.000052696 -0.000047606 17 6 0.000057852 -0.000290805 -0.001586709 18 1 -0.000155603 0.000083552 -0.000196722 19 1 0.000041778 -0.000137862 -0.000234912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601944 RMS 0.000801461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009835894 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90298 # 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 -0.514438 -0.399736 0.726730 2 6 0 -0.745328 0.885548 0.192754 3 1 0 -1.302883 -2.400691 0.962300 4 6 0 -1.481494 -1.402100 0.568612 5 6 0 -1.944318 1.165396 -0.471354 6 6 0 -2.894003 0.155932 -0.643341 7 6 0 -2.657770 -1.125318 -0.131081 8 1 0 -2.125320 2.159038 -0.878490 9 1 0 -3.813340 0.361846 -1.188430 10 1 0 -3.393027 -1.914250 -0.285883 11 16 0 2.013903 -0.288736 -0.053434 12 8 0 1.581867 1.319164 -0.302678 13 8 0 1.669100 -1.190756 -1.145127 14 6 0 0.822766 -0.678811 1.307538 15 1 0 1.048375 -0.055162 2.188084 16 1 0 0.948883 -1.726598 1.626260 17 6 0 0.373270 1.879515 0.244212 18 1 0 0.604640 2.205355 1.277061 19 1 0 0.202128 2.772014 -0.389701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410814 0.000000 3 H 2.163552 3.420882 0.000000 4 C 1.401760 2.432394 1.088152 0.000000 5 C 2.435077 1.398904 3.896637 2.808517 0.000000 6 C 2.801462 2.418305 3.412633 2.427236 1.396602 7 C 2.419955 2.793902 2.158188 1.396354 2.423256 8 H 3.423303 2.161879 4.985583 3.897476 1.088966 9 H 3.889807 3.405089 4.308091 3.411189 2.157112 10 H 3.406671 3.883075 2.482597 2.155555 3.408427 11 S 2.648299 3.008805 4.061175 3.720796 4.237532 12 O 2.899792 2.418535 4.874349 4.189106 3.533565 13 O 2.982851 3.454045 3.838994 3.592745 4.366030 14 C 1.484363 2.479693 2.757253 2.525623 3.771248 15 H 2.167180 2.843175 3.540122 3.291985 4.185520 16 H 2.170490 3.427623 2.442477 2.670328 4.597198 17 C 2.493158 1.497291 4.652451 3.783435 2.528481 18 H 2.888200 2.177160 4.995336 4.227007 3.261235 19 H 3.438006 2.189905 5.554264 4.601758 2.682372 6 7 8 9 10 6 C 0.000000 7 C 1.399935 0.000000 8 H 2.158380 3.410149 0.000000 9 H 1.088441 2.159858 2.485029 0.000000 10 H 2.159271 1.089486 4.306964 2.484324 0.000000 11 S 4.963191 4.746623 4.879087 5.972289 5.650772 12 O 4.637087 4.896883 3.844501 5.550610 5.933365 13 O 4.784064 4.444590 5.068515 5.698210 5.185256 14 C 4.279847 3.792509 4.639323 5.367150 4.673137 15 H 4.858381 4.501030 4.937499 5.933887 5.413203 16 H 4.843839 4.056813 5.551817 5.912939 4.748019 17 C 3.799152 4.284515 2.753461 4.677978 5.372024 18 H 4.486489 4.870274 3.478682 5.384767 5.949393 19 H 4.061311 4.840981 2.455946 4.750880 5.907367 11 12 13 14 15 11 S 0.000000 12 O 1.683485 0.000000 13 O 1.457506 2.648967 0.000000 14 C 1.850192 2.675992 2.644605 0.000000 15 H 2.451776 2.894354 3.575636 1.102360 0.000000 16 H 2.454198 3.660347 2.913147 1.102428 1.766138 17 C 2.735249 1.440066 3.610541 2.806732 2.824426 18 H 3.158596 2.058126 4.305071 2.892563 2.477257 19 H 3.572646 2.005499 4.292578 3.895383 3.918423 16 17 18 19 16 H 0.000000 17 C 3.904541 0.000000 18 H 3.962411 1.107466 0.000000 19 H 4.985906 1.108012 1.805883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571136 0.8424921 0.6973236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2026254257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741085087731E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071324 -0.000485880 -0.000927366 2 6 0.000230874 -0.000610755 -0.001401377 3 1 -0.000050194 -0.000007755 0.000010951 4 6 -0.000554754 -0.000128655 0.000023326 5 6 -0.000200235 -0.000454360 -0.000591849 6 6 -0.000998295 0.000138214 0.001010684 7 6 -0.001166693 0.000175488 0.001237924 8 1 -0.000002869 -0.000053443 -0.000083534 9 1 -0.000106270 0.000041060 0.000185737 10 1 -0.000128273 0.000062429 0.000208068 11 16 0.001518943 -0.000237912 0.001732188 12 8 0.001676502 0.000253679 0.001737543 13 8 0.000328202 0.002245687 -0.000842074 14 6 -0.000276260 -0.000518865 -0.000402947 15 1 -0.000083289 -0.000066202 -0.000013336 16 1 -0.000033683 -0.000048757 -0.000048889 17 6 0.000024208 -0.000245004 -0.001428636 18 1 -0.000150596 0.000077851 -0.000194224 19 1 0.000044006 -0.000136819 -0.000212190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245687 RMS 0.000717887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011676128 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16870 # 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 -0.514965 -0.403370 0.719463 2 6 0 -0.743536 0.880694 0.181670 3 1 0 -1.307954 -2.401381 0.964075 4 6 0 -1.485990 -1.403120 0.569286 5 6 0 -1.945705 1.162109 -0.476152 6 6 0 -2.902068 0.156774 -0.635473 7 6 0 -2.667209 -1.123773 -0.121088 8 1 0 -2.125352 2.154617 -0.886723 9 1 0 -3.825548 0.365462 -1.172431 10 1 0 -3.407352 -1.909896 -0.266466 11 16 0 2.018435 -0.289320 -0.048394 12 8 0 1.592238 1.320457 -0.291964 13 8 0 1.671648 -1.177889 -1.150595 14 6 0 0.820549 -0.683101 1.304061 15 1 0 1.040964 -0.061135 2.187332 16 1 0 0.945563 -1.731504 1.621393 17 6 0 0.372866 1.877527 0.232823 18 1 0 0.590584 2.215175 1.265097 19 1 0 0.204365 2.762657 -0.412313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410775 0.000000 3 H 2.163496 3.420926 0.000000 4 C 1.401764 2.432547 1.088154 0.000000 5 C 2.434591 1.398976 3.896080 2.807967 0.000000 6 C 2.801405 2.418892 3.412317 2.426930 1.396678 7 C 2.420260 2.794649 2.158109 1.396399 2.423199 8 H 3.422933 2.161887 4.985048 3.896952 1.088996 9 H 3.889772 3.405562 4.307941 3.411011 2.157142 10 H 3.406990 3.883829 2.482592 2.155675 3.408459 11 S 2.649666 3.008379 4.068262 3.728683 4.243116 12 O 2.904285 2.423543 4.882706 4.199418 3.546272 13 O 2.979643 3.441774 3.853153 3.602693 4.360701 14 C 1.484454 2.480237 2.756556 2.525558 3.771753 15 H 2.166260 2.845024 3.534194 3.287019 4.184575 16 H 2.170383 3.427745 2.441135 2.669684 4.596969 17 C 2.495507 1.497548 4.654991 3.785657 2.527893 18 H 2.894259 2.175898 5.000765 4.229465 3.251717 19 H 3.438325 2.189319 5.554173 4.601579 2.681163 6 7 8 9 10 6 C 0.000000 7 C 1.399840 0.000000 8 H 2.158191 3.409933 0.000000 9 H 1.088435 2.159836 2.484627 0.000000 10 H 2.159306 1.089466 4.306797 2.484535 0.000000 11 S 4.975441 4.759922 4.883297 5.987014 5.666832 12 O 4.655206 4.913893 3.856168 5.571323 5.952456 13 O 4.792239 4.459652 5.058896 5.709779 5.207087 14 C 4.280778 3.793376 4.640097 5.368307 4.674049 15 H 4.854196 4.495393 4.938110 5.928991 5.406160 16 H 4.843893 4.056809 5.551855 5.913224 4.748021 17 C 3.800016 4.286620 2.751591 4.678436 5.374376 18 H 4.477477 4.866549 3.465588 5.372635 5.945199 19 H 4.060831 4.840980 2.454050 4.750213 5.907497 11 12 13 14 15 11 S 0.000000 12 O 1.682959 0.000000 13 O 1.457623 2.642969 0.000000 14 C 1.849089 2.675265 2.644716 0.000000 15 H 2.450712 2.891299 3.575844 1.102539 0.000000 16 H 2.453394 3.659726 2.918495 1.102487 1.766217 17 C 2.735362 1.439651 3.596700 2.811545 2.832821 18 H 3.168045 2.056276 4.303156 2.907646 2.496988 19 H 3.569012 2.005147 4.269178 3.898572 3.928340 16 17 18 19 16 H 0.000000 17 C 3.909120 0.000000 18 H 3.978597 1.107699 0.000000 19 H 4.988268 1.108172 1.806268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645353 0.8393907 0.6951735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1290961679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744806941994E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090435 -0.000423832 -0.000817119 2 6 0.000184473 -0.000542459 -0.001251258 3 1 -0.000050916 -0.000001415 0.000022387 4 6 -0.000544777 -0.000075268 0.000103428 5 6 -0.000192508 -0.000417307 -0.000560892 6 6 -0.000877237 0.000126097 0.000877663 7 6 -0.001065091 0.000182705 0.001162664 8 1 -0.000003214 -0.000050574 -0.000079509 9 1 -0.000090800 0.000036032 0.000159462 10 1 -0.000113872 0.000061985 0.000194168 11 16 0.001335551 -0.000208191 0.001394956 12 8 0.001457828 0.000247920 0.001746815 13 8 0.000497498 0.001942365 -0.000792624 14 6 -0.000250586 -0.000495054 -0.000422892 15 1 -0.000069915 -0.000063551 -0.000016795 16 1 -0.000030983 -0.000046731 -0.000051790 17 6 0.000002417 -0.000208436 -0.001287019 18 1 -0.000142914 0.000071066 -0.000191718 19 1 0.000045481 -0.000135354 -0.000189928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942365 RMS 0.000645430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013690816 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43445 # 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 -0.515667 -0.406855 0.712426 2 6 0 -0.741962 0.875924 0.170776 3 1 0 -1.313639 -2.401567 0.967114 4 6 0 -1.490858 -1.403814 0.570667 5 6 0 -1.947124 1.158807 -0.481140 6 6 0 -2.909898 0.157621 -0.627969 7 6 0 -2.676698 -1.122011 -0.110772 8 1 0 -2.125357 2.150094 -0.895339 9 1 0 -3.837144 0.368918 -1.157352 10 1 0 -3.421687 -1.905240 -0.246556 11 16 0 2.022840 -0.289855 -0.043888 12 8 0 1.602257 1.321804 -0.280302 13 8 0 1.675432 -1.165604 -1.156226 14 6 0 0.818349 -0.687647 1.300108 15 1 0 1.034094 -0.067616 2.186126 16 1 0 0.942198 -1.736770 1.615706 17 6 0 0.372210 1.875621 0.221512 18 1 0 0.575953 2.225479 1.252820 19 1 0 0.206750 2.752948 -0.435224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410715 0.000000 3 H 2.163447 3.420953 0.000000 4 C 1.401792 2.432687 1.088158 0.000000 5 C 2.434125 1.399083 3.895511 2.807401 0.000000 6 C 2.801363 2.419483 3.412005 2.426620 1.396734 7 C 2.420570 2.795392 2.158015 1.396420 2.423134 8 H 3.422572 2.161918 4.984500 3.896412 1.089026 9 H 3.889744 3.406044 4.307786 3.410820 2.157166 10 H 3.407309 3.884581 2.482579 2.155779 3.408482 11 S 2.651362 3.008197 4.075972 3.736931 4.248579 12 O 2.908500 2.428506 4.891011 4.209572 3.558793 13 O 2.977998 3.431117 3.869202 3.614456 4.356780 14 C 1.484525 2.480870 2.755682 2.525355 3.772277 15 H 2.165325 2.847153 3.527771 3.281846 4.184027 16 H 2.170244 3.427884 2.439556 2.668844 4.596663 17 C 2.497803 1.497780 4.657504 3.787826 2.527222 18 H 2.900490 2.174631 5.006171 4.231880 3.241963 19 H 3.438508 2.188723 5.554022 4.601343 2.680031 6 7 8 9 10 6 C 0.000000 7 C 1.399762 0.000000 8 H 2.157994 3.409721 0.000000 9 H 1.088429 2.159823 2.484242 0.000000 10 H 2.159352 1.089446 4.306638 2.484744 0.000000 11 S 4.987313 4.773114 4.887316 6.001100 5.682730 12 O 4.672872 4.930560 3.867743 5.591448 5.971178 13 O 4.801586 4.476149 5.050535 5.722172 5.230218 14 C 4.281564 3.794023 4.640923 5.369270 4.674677 15 H 4.850251 4.489707 4.939210 5.924388 5.398961 16 H 4.843701 4.056484 5.551842 5.913196 4.747620 17 C 3.800707 4.288595 2.749642 4.678684 5.376583 18 H 4.468172 4.862594 3.452151 5.360147 5.940715 19 H 4.060341 4.840955 2.452317 4.749542 5.907611 11 12 13 14 15 11 S 0.000000 12 O 1.682328 0.000000 13 O 1.457712 2.638142 0.000000 14 C 1.848069 2.673967 2.645110 0.000000 15 H 2.449484 2.887311 3.576060 1.102730 0.000000 16 H 2.452672 3.658606 2.923605 1.102542 1.766323 17 C 2.735745 1.439286 3.584075 2.816514 2.841473 18 H 3.178339 2.054359 4.302534 2.923576 2.517785 19 H 3.565105 2.004897 4.246400 3.901682 3.938471 16 17 18 19 16 H 0.000000 17 C 3.913825 0.000000 18 H 3.995653 1.107930 0.000000 19 H 4.990467 1.108324 1.806662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716786 0.8362202 0.6929726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0464765791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000580 -0.000102 -0.000140 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748183531797E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103460 -0.000374890 -0.000717094 2 6 0.000149270 -0.000485209 -0.001110987 3 1 -0.000050915 0.000003734 0.000030815 4 6 -0.000529224 -0.000033024 0.000164531 5 6 -0.000178549 -0.000382966 -0.000526959 6 6 -0.000766297 0.000117088 0.000758117 7 6 -0.000970149 0.000189198 0.001084769 8 1 -0.000002702 -0.000047755 -0.000074999 9 1 -0.000077284 0.000032026 0.000135857 10 1 -0.000100739 0.000061687 0.000180115 11 16 0.001179730 -0.000168763 0.001129403 12 8 0.001248669 0.000237798 0.001703548 13 8 0.000610011 0.001688497 -0.000735563 14 6 -0.000224973 -0.000478924 -0.000431468 15 1 -0.000058738 -0.000062903 -0.000018460 16 1 -0.000028096 -0.000045489 -0.000054875 17 6 -0.000009655 -0.000180271 -0.001159665 18 1 -0.000133207 0.000063471 -0.000188681 19 1 0.000046305 -0.000133304 -0.000168405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703548 RMS 0.000581517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015843717 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70022 # 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 -0.516523 -0.410239 0.705640 2 6 0 -0.740566 0.871209 0.160122 3 1 0 -1.319916 -2.401295 0.971317 4 6 0 -1.496071 -1.404209 0.572706 5 6 0 -1.948521 1.155492 -0.486282 6 6 0 -2.917465 0.158495 -0.620847 7 6 0 -2.686212 -1.120020 -0.100192 8 1 0 -2.125256 2.145484 -0.904283 9 1 0 -3.848107 0.372263 -1.143223 10 1 0 -3.436009 -1.900253 -0.226256 11 16 0 2.027138 -0.290304 -0.039827 12 8 0 1.611823 1.323178 -0.267943 13 8 0 1.680292 -1.153802 -1.161961 14 6 0 0.816184 -0.692507 1.295725 15 1 0 1.027719 -0.074774 2.184605 16 1 0 0.938829 -1.742491 1.609118 17 6 0 0.371353 1.873757 0.210277 18 1 0 0.560952 2.236149 1.240196 19 1 0 0.209268 2.742892 -0.458327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410637 0.000000 3 H 2.163406 3.420960 0.000000 4 C 1.401842 2.432806 1.088164 0.000000 5 C 2.433683 1.399217 3.894929 2.806820 0.000000 6 C 2.801348 2.420076 3.411697 2.426309 1.396770 7 C 2.420889 2.796122 2.157907 1.396421 2.423058 8 H 3.422222 2.161967 4.983939 3.895857 1.089057 9 H 3.889737 3.406532 4.307628 3.410622 2.157185 10 H 3.407635 3.885319 2.482554 2.155867 3.408492 11 S 2.653360 3.008202 4.084295 3.745529 4.253882 12 O 2.912466 2.433362 4.899240 4.219519 3.570972 13 O 2.977720 3.421860 3.886947 3.627817 4.354040 14 C 1.484582 2.481587 2.754654 2.525034 3.772830 15 H 2.164384 2.849605 3.520818 3.276451 4.183921 16 H 2.170072 3.428029 2.437774 2.667831 4.596280 17 C 2.500069 1.497992 4.660004 3.789946 2.526442 18 H 2.906900 2.173377 5.011570 4.234276 3.232027 19 H 3.438580 2.188118 5.553823 4.601050 2.678931 6 7 8 9 10 6 C 0.000000 7 C 1.399700 0.000000 8 H 2.157791 3.409510 0.000000 9 H 1.088424 2.159821 2.483872 0.000000 10 H 2.159406 1.089427 4.306482 2.484952 0.000000 11 S 4.998811 4.786204 4.891087 6.014564 5.698480 12 O 4.689934 4.946763 3.879031 5.610810 5.989396 13 O 4.811891 4.493868 5.043202 5.735191 5.254452 14 C 4.282242 3.794487 4.641800 5.370085 4.675064 15 H 4.846592 4.483985 4.940853 5.920132 5.391614 16 H 4.843294 4.055876 5.551770 5.912894 4.746862 17 C 3.801212 4.290430 2.747569 4.678705 5.378635 18 H 4.458645 4.858455 3.438419 5.347387 5.935992 19 H 4.059801 4.840884 2.450668 4.748816 5.907682 11 12 13 14 15 11 S 0.000000 12 O 1.681620 0.000000 13 O 1.457778 2.634272 0.000000 14 C 1.847127 2.672281 2.645694 0.000000 15 H 2.448140 2.882783 3.576264 1.102927 0.000000 16 H 2.451996 3.657130 2.928344 1.102598 1.766456 17 C 2.736300 1.438958 3.572461 2.821664 2.850537 18 H 3.189221 2.052397 4.302912 2.940281 2.539713 19 H 3.560910 2.004744 4.224126 3.904743 3.948949 16 17 18 19 16 H 0.000000 17 C 3.918677 0.000000 18 H 4.013535 1.108156 0.000000 19 H 4.992519 1.108467 1.807056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785679 0.8330070 0.6907439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9567542123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751246243914E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111665 -0.000335589 -0.000626525 2 6 0.000122417 -0.000436297 -0.000981164 3 1 -0.000050104 0.000007819 0.000036481 4 6 -0.000508056 -0.000000438 0.000208076 5 6 -0.000161393 -0.000350966 -0.000490691 6 6 -0.000665869 0.000110166 0.000652432 7 6 -0.000880736 0.000193962 0.001004975 8 1 -0.000001741 -0.000045011 -0.000070107 9 1 -0.000065523 0.000028786 0.000115098 10 1 -0.000088625 0.000061297 0.000165980 11 16 0.001044784 -0.000128375 0.000922340 12 8 0.001053779 0.000223636 0.001621567 13 8 0.000677803 0.001477474 -0.000675230 14 6 -0.000200503 -0.000465094 -0.000429440 15 1 -0.000049465 -0.000063043 -0.000018986 16 1 -0.000025202 -0.000044281 -0.000057345 17 6 -0.000014326 -0.000158814 -0.001044700 18 1 -0.000122168 0.000055398 -0.000184907 19 1 0.000046593 -0.000130629 -0.000147856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621567 RMS 0.000524164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018125199 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96601 # 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 -0.517513 -0.413563 0.699115 2 6 0 -0.739315 0.866523 0.149739 3 1 0 -1.326738 -2.400611 0.976562 4 6 0 -1.501593 -1.404335 0.575343 5 6 0 -1.949860 1.152168 -0.491541 6 6 0 -2.924760 0.159413 -0.614099 7 6 0 -2.695728 -1.117795 -0.089400 8 1 0 -2.124997 2.140798 -0.913501 9 1 0 -3.858444 0.375541 -1.130024 10 1 0 -3.450296 -1.894918 -0.205664 11 16 0 2.031348 -0.290649 -0.036123 12 8 0 1.620874 1.324548 -0.255109 13 8 0 1.686082 -1.142377 -1.167766 14 6 0 0.814062 -0.697711 1.290967 15 1 0 1.021788 -0.082705 2.182882 16 1 0 0.935481 -1.748716 1.601612 17 6 0 0.370344 1.871899 0.199101 18 1 0 0.545753 2.247083 1.227191 19 1 0 0.211912 2.732490 -0.481549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410542 0.000000 3 H 2.163373 3.420945 0.000000 4 C 1.401915 2.432900 1.088171 0.000000 5 C 2.433268 1.399376 3.894335 2.806224 0.000000 6 C 2.801370 2.420666 3.411393 2.426002 1.396787 7 C 2.421223 2.796830 2.157783 1.396405 2.422967 8 H 3.421885 2.162029 4.983368 3.895287 1.089088 9 H 3.889763 3.407026 4.307466 3.410423 2.157198 10 H 3.407970 3.886038 2.482516 2.155942 3.408485 11 S 2.655631 3.008349 4.093190 3.754446 4.259007 12 O 2.916208 2.438069 4.907365 4.229214 3.582702 13 O 2.978632 3.413803 3.906197 3.642572 4.352275 14 C 1.484629 2.482380 2.753496 2.524618 3.773415 15 H 2.163441 2.852401 3.513328 3.270832 4.184274 16 H 2.169868 3.428170 2.435834 2.666675 4.595825 17 C 2.502326 1.498185 4.662496 3.792020 2.525539 18 H 2.913491 2.172153 5.016981 4.236672 3.221950 19 H 3.438557 2.187508 5.553580 4.600700 2.677831 6 7 8 9 10 6 C 0.000000 7 C 1.399651 0.000000 8 H 2.157580 3.409297 0.000000 9 H 1.088419 2.159828 2.483516 0.000000 10 H 2.159464 1.089409 4.306328 2.485158 0.000000 11 S 5.009952 4.799193 4.894582 6.027444 5.714092 12 O 4.706293 4.962414 3.889896 5.629300 6.007010 13 O 4.822973 4.512620 5.036687 5.748676 5.279616 14 C 4.282842 3.794801 4.642724 5.370790 4.675250 15 H 4.843239 4.478237 4.943057 5.916249 5.384126 16 H 4.842705 4.055029 5.551634 5.912362 4.745805 17 C 3.801528 4.292120 2.745344 4.678494 5.380524 18 H 4.448952 4.854175 3.424436 5.334424 5.931075 19 H 4.059188 4.840749 2.449046 4.748003 5.907689 11 12 13 14 15 11 S 0.000000 12 O 1.680864 0.000000 13 O 1.457829 2.631143 0.000000 14 C 1.846254 2.670361 2.646416 0.000000 15 H 2.446719 2.878031 3.576455 1.103129 0.000000 16 H 2.451338 3.655424 2.932661 1.102657 1.766611 17 C 2.736947 1.438654 3.561650 2.827005 2.860112 18 H 3.200475 2.050407 4.304023 2.957680 2.562785 19 H 3.556419 2.004681 4.202221 3.907772 3.959850 16 17 18 19 16 H 0.000000 17 C 3.923680 0.000000 18 H 4.032181 1.108377 0.000000 19 H 4.994428 1.108603 1.807446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852341 0.8297724 0.6885062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8617019041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754020023465E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115907 -0.000302833 -0.000544953 2 6 0.000101686 -0.000393417 -0.000861978 3 1 -0.000048468 0.000010980 0.000039735 4 6 -0.000481704 0.000024023 0.000235939 5 6 -0.000143652 -0.000320921 -0.000452577 6 6 -0.000575789 0.000104554 0.000560168 7 6 -0.000795843 0.000196125 0.000924157 8 1 -0.000000684 -0.000042324 -0.000064879 9 1 -0.000055320 0.000026081 0.000097145 10 1 -0.000077341 0.000060622 0.000151859 11 16 0.000925662 -0.000092260 0.000761135 12 8 0.000876236 0.000206560 0.001513881 13 8 0.000710751 0.001301345 -0.000613975 14 6 -0.000177734 -0.000450248 -0.000418452 15 1 -0.000041790 -0.000063217 -0.000018873 16 1 -0.000022432 -0.000042659 -0.000058829 17 6 -0.000013714 -0.000142153 -0.000940619 18 1 -0.000110436 0.000047163 -0.000180445 19 1 0.000046478 -0.000127420 -0.000128440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513881 RMS 0.000471950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020564536 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23181 # 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 -0.518621 -0.416853 0.692852 2 6 0 -0.738183 0.861847 0.139643 3 1 0 -1.334043 -2.399563 0.982714 4 6 0 -1.507384 -1.404220 0.578508 5 6 0 -1.951124 1.148837 -0.496881 6 6 0 -2.931785 0.160389 -0.607702 7 6 0 -2.705224 -1.115337 -0.078450 8 1 0 -2.124558 2.136047 -0.922931 9 1 0 -3.868191 0.378786 -1.117697 10 1 0 -3.464518 -1.889235 -0.184874 11 16 0 2.035480 -0.290886 -0.032695 12 8 0 1.629374 1.325887 -0.241975 13 8 0 1.692674 -1.131225 -1.173613 14 6 0 0.811987 -0.703269 1.285887 15 1 0 1.016249 -0.091453 2.181041 16 1 0 0.932168 -1.755457 1.593212 17 6 0 0.369226 1.870016 0.187960 18 1 0 0.530490 2.258211 1.213766 19 1 0 0.214685 2.721731 -0.504853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410433 0.000000 3 H 2.163348 3.420908 0.000000 4 C 1.402006 2.432969 1.088180 0.000000 5 C 2.432882 1.399555 3.893730 2.805614 0.000000 6 C 2.801430 2.421252 3.411093 2.425699 1.396785 7 C 2.421574 2.797512 2.157647 1.396376 2.422858 8 H 3.421562 2.162102 4.982786 3.894704 1.089119 9 H 3.889826 3.407521 4.307302 3.410225 2.157205 10 H 3.408317 3.886730 2.482462 2.156007 3.408460 11 S 2.658142 3.008604 4.102592 3.763638 4.263951 12 O 2.919747 2.442599 4.915352 4.238624 3.593924 13 O 2.980578 3.406764 3.926760 3.658528 4.351312 14 C 1.484669 2.483241 2.752231 2.524123 3.774035 15 H 2.162503 2.855541 3.505315 3.264995 4.185079 16 H 2.169631 3.428296 2.433782 2.665409 4.595301 17 C 2.504587 1.498364 4.664983 3.794051 2.524506 18 H 2.920266 2.170968 5.022423 4.239090 3.211765 19 H 3.438451 2.186893 5.553294 4.600291 2.676712 6 7 8 9 10 6 C 0.000000 7 C 1.399613 0.000000 8 H 2.157362 3.409080 0.000000 9 H 1.088415 2.159846 2.483174 0.000000 10 H 2.159525 1.089391 4.306173 2.485364 0.000000 11 S 5.020758 4.812077 4.897799 6.039786 5.729560 12 O 4.721898 4.977455 3.900265 5.646867 6.023953 13 O 4.834682 4.532233 5.030822 5.762506 5.305546 14 C 4.283388 3.794994 4.643693 5.371416 4.675270 15 H 4.840195 4.472471 4.945813 5.912744 5.376509 16 H 4.841965 4.053989 5.551428 5.911638 4.744506 17 C 3.801655 4.293664 2.742957 4.678056 5.382246 18 H 4.439139 4.849793 3.410231 5.321311 5.926010 19 H 4.058489 4.840536 2.447421 4.747088 5.907617 11 12 13 14 15 11 S 0.000000 12 O 1.680082 0.000000 13 O 1.457868 2.628566 0.000000 14 C 1.845441 2.668325 2.647243 0.000000 15 H 2.445247 2.873287 3.576643 1.103333 0.000000 16 H 2.450682 3.653586 2.936555 1.102721 1.766783 17 C 2.737624 1.438364 3.551456 2.832538 2.870256 18 H 3.211939 2.048403 4.305639 2.975702 2.586987 19 H 3.551632 2.004702 4.180546 3.910773 3.971214 16 17 18 19 16 H 0.000000 17 C 3.928828 0.000000 18 H 4.051525 1.108594 0.000000 19 H 4.996186 1.108735 1.807826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917086 0.8265333 0.6862739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7628288927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756525440705E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116939 -0.000274552 -0.000471942 2 6 0.000085197 -0.000354576 -0.000753471 3 1 -0.000046051 0.000013336 0.000040950 4 6 -0.000450529 0.000041866 0.000250282 5 6 -0.000126857 -0.000292368 -0.000412953 6 6 -0.000495688 0.000099353 0.000480474 7 6 -0.000714987 0.000195351 0.000843020 8 1 0.000000220 -0.000039660 -0.000059364 9 1 -0.000046493 0.000023735 0.000081829 10 1 -0.000066761 0.000059523 0.000137857 11 16 0.000818779 -0.000062868 0.000634684 12 8 0.000717521 0.000187993 0.001391720 13 8 0.000716658 0.001152209 -0.000552972 14 6 -0.000156833 -0.000432561 -0.000400416 15 1 -0.000035424 -0.000062984 -0.000018470 16 1 -0.000019862 -0.000040408 -0.000059216 17 6 -0.000009511 -0.000128541 -0.000846262 18 1 -0.000098539 0.000039019 -0.000175527 19 1 0.000046098 -0.000123867 -0.000110223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391720 RMS 0.000423906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023229868 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49762 # 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 -0.519830 -0.420127 0.686841 2 6 0 -0.737150 0.857172 0.129837 3 1 0 -1.341757 -2.398194 0.989633 4 6 0 -1.513396 -1.403892 0.582129 5 6 0 -1.952309 1.145507 -0.502262 6 6 0 -2.938555 0.161432 -0.601620 7 6 0 -2.714673 -1.112658 -0.067387 8 1 0 -2.123943 2.131246 -0.932506 9 1 0 -3.877393 0.382026 -1.106160 10 1 0 -3.478640 -1.883217 -0.163973 11 16 0 2.039543 -0.291021 -0.029474 12 8 0 1.637317 1.327174 -0.228670 13 8 0 1.699950 -1.120260 -1.179479 14 6 0 0.809957 -0.709171 1.280530 15 1 0 1.011051 -0.101018 2.179142 16 1 0 0.928895 -1.762702 1.583966 17 6 0 0.368037 1.868087 0.176819 18 1 0 0.515259 2.269496 1.199875 19 1 0 0.217594 2.710600 -0.528244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410310 0.000000 3 H 2.163330 3.420850 0.000000 4 C 1.402116 2.433010 1.088190 0.000000 5 C 2.432523 1.399749 3.893115 2.804992 0.000000 6 C 2.801531 2.421832 3.410797 2.425403 1.396767 7 C 2.421941 2.798166 2.157498 1.396337 2.422731 8 H 3.421253 2.162183 4.982195 3.894109 1.089151 9 H 3.889927 3.408017 4.307137 3.410030 2.157208 10 H 3.408675 3.887393 2.482393 2.156062 3.408415 11 S 2.660859 3.008946 4.112414 3.773051 4.268726 12 O 2.923098 2.446941 4.923160 4.247717 3.604618 13 O 2.983414 3.400589 3.948436 3.675500 4.351014 14 C 1.484704 2.484163 2.750871 2.523562 3.774691 15 H 2.161571 2.859018 3.496806 3.258951 4.186317 16 H 2.169366 3.428402 2.431654 2.664058 4.594710 17 C 2.506861 1.498530 4.667463 3.796038 2.523346 18 H 2.927232 2.169831 5.027927 4.241560 3.201486 19 H 3.438267 2.186275 5.552955 4.599815 2.675569 6 7 8 9 10 6 C 0.000000 7 C 1.399583 0.000000 8 H 2.157139 3.408858 0.000000 9 H 1.088411 2.159872 2.482844 0.000000 10 H 2.159586 1.089373 4.306014 2.485568 0.000000 11 S 5.031256 4.824842 4.900762 6.051643 5.744869 12 O 4.736734 4.991855 3.910115 5.663508 6.040182 13 O 4.846895 4.552550 5.025480 5.776590 5.332087 14 C 4.283898 3.795089 4.644704 5.371988 4.675150 15 H 4.837449 4.466691 4.949096 5.909604 5.368774 16 H 4.841100 4.052791 5.551152 5.910757 4.743013 17 C 3.801604 4.295065 2.740405 4.677401 5.383803 18 H 4.429239 4.845347 3.395814 5.308082 5.920839 19 H 4.057699 4.840236 2.445787 4.746068 5.907452 11 12 13 14 15 11 S 0.000000 12 O 1.679291 0.000000 13 O 1.457900 2.626384 0.000000 14 C 1.844680 2.666254 2.648156 0.000000 15 H 2.443744 2.868710 3.576838 1.103536 0.000000 16 H 2.450015 3.651690 2.940049 1.102791 1.766969 17 C 2.738291 1.438082 3.541716 2.838262 2.880996 18 H 3.223506 2.046393 4.307583 2.994297 2.612300 19 H 3.546548 2.004801 4.158964 3.913744 3.983053 16 17 18 19 16 H 0.000000 17 C 3.934114 0.000000 18 H 4.071517 1.108805 0.000000 19 H 4.997781 1.108862 1.808196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980210 0.8233041 0.6840571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6613888905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758780172117E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115207 -0.000248990 -0.000407075 2 6 0.000071836 -0.000318562 -0.000655237 3 1 -0.000042943 0.000014986 0.000040488 4 6 -0.000415486 0.000054242 0.000253122 5 6 -0.000112181 -0.000265055 -0.000372323 6 6 -0.000424838 0.000094310 0.000412164 7 6 -0.000637715 0.000191311 0.000762464 8 1 0.000000821 -0.000036981 -0.000053617 9 1 -0.000038877 0.000021626 0.000068912 10 1 -0.000056817 0.000057915 0.000124081 11 16 0.000721687 -0.000040770 0.000533898 12 8 0.000577768 0.000169254 0.001264036 13 8 0.000701589 0.001023227 -0.000492810 14 6 -0.000137756 -0.000411253 -0.000377157 15 1 -0.000030118 -0.000062118 -0.000018001 16 1 -0.000017521 -0.000037471 -0.000058538 17 6 -0.000002966 -0.000116574 -0.000760737 18 1 -0.000086868 0.000031130 -0.000170491 19 1 0.000045591 -0.000120228 -0.000093179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264036 RMS 0.000379385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026244007 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76344 # 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 -0.521123 -0.423393 0.681067 2 6 0 -0.736202 0.852497 0.120316 3 1 0 -1.349789 -2.396547 0.997177 4 6 0 -1.519575 -1.403374 0.586126 5 6 0 -1.953426 1.142186 -0.507639 6 6 0 -2.945090 0.162546 -0.595809 7 6 0 -2.724050 -1.109775 -0.056260 8 1 0 -2.123182 2.126414 -0.942149 9 1 0 -3.886109 0.385279 -1.095312 10 1 0 -3.492618 -1.876890 -0.143047 11 16 0 2.043543 -0.291068 -0.026407 12 8 0 1.644715 1.328391 -0.215275 13 8 0 1.707803 -1.109417 -1.185343 14 6 0 0.807972 -0.715398 1.274940 15 1 0 1.006151 -0.111373 2.177225 16 1 0 0.925663 -1.770418 1.573936 17 6 0 0.366803 1.866098 0.165633 18 1 0 0.500119 2.280941 1.185456 19 1 0 0.220656 2.699065 -0.551765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410176 0.000000 3 H 2.163319 3.420769 0.000000 4 C 1.402242 2.433024 1.088201 0.000000 5 C 2.432190 1.399957 3.892489 2.804358 0.000000 6 C 2.801669 2.422406 3.410505 2.425113 1.396733 7 C 2.422325 2.798791 2.157337 1.396289 2.422587 8 H 3.420955 2.162269 4.981596 3.893503 1.089184 9 H 3.890065 3.408513 4.306969 3.409839 2.157205 10 H 3.409046 3.888025 2.482311 2.156110 3.408351 11 S 2.663746 3.009360 4.122557 3.782623 4.273355 12 O 2.926265 2.451094 4.930746 4.256467 3.614798 13 O 2.987009 3.395145 3.971015 3.693302 4.351275 14 C 1.484738 2.485141 2.749427 2.522944 3.775384 15 H 2.160650 2.862815 3.487834 3.252714 4.187958 16 H 2.169074 3.428482 2.429480 2.662644 4.594057 17 C 2.509154 1.498687 4.669936 3.797984 2.522064 18 H 2.934411 2.168747 5.033538 4.244118 3.191115 19 H 3.438002 2.185654 5.552547 4.599261 2.674407 6 7 8 9 10 6 C 0.000000 7 C 1.399562 0.000000 8 H 2.156910 3.408630 0.000000 9 H 1.088407 2.159906 2.482524 0.000000 10 H 2.159648 1.089355 4.305852 2.485770 0.000000 11 S 5.041472 4.837470 4.903509 6.063067 5.759993 12 O 4.750821 5.005601 3.919468 5.679255 6.055677 13 O 4.859511 4.573417 5.020576 5.790861 5.359083 14 C 4.284386 3.795103 4.645755 5.372521 4.674914 15 H 4.834982 4.460903 4.952868 5.906807 5.360935 16 H 4.840131 4.051468 5.550805 5.909743 4.741368 17 C 3.801384 4.296328 2.737694 4.676545 5.385200 18 H 4.419272 4.840876 3.381167 5.294756 5.915609 19 H 4.056823 4.839843 2.444157 4.744952 5.907183 11 12 13 14 15 11 S 0.000000 12 O 1.678505 0.000000 13 O 1.457926 2.624484 0.000000 14 C 1.843962 2.664198 2.649139 0.000000 15 H 2.442226 2.864391 3.577047 1.103739 0.000000 16 H 2.449333 3.649784 2.943176 1.102867 1.767163 17 C 2.738923 1.437803 3.532295 2.844172 2.892345 18 H 3.235119 2.044382 4.309723 3.013441 2.638719 19 H 3.541160 2.004973 4.137338 3.916676 3.995366 16 17 18 19 16 H 0.000000 17 C 3.939529 0.000000 18 H 4.092128 1.109012 0.000000 19 H 4.999192 1.108987 1.808554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041974 0.8200973 0.6818626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5584251118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760799997219E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111160 -0.000225196 -0.000349814 2 6 0.000060770 -0.000284486 -0.000566780 3 1 -0.000039271 0.000016005 0.000038689 4 6 -0.000377440 0.000062138 0.000246498 5 6 -0.000099961 -0.000238778 -0.000331184 6 6 -0.000362463 0.000089159 0.000353974 7 6 -0.000563946 0.000184091 0.000683248 8 1 0.000001065 -0.000034253 -0.000047721 9 1 -0.000032315 0.000019683 0.000058123 10 1 -0.000047491 0.000055763 0.000110644 11 16 0.000632757 -0.000025442 0.000451809 12 8 0.000456056 0.000151427 0.001137390 13 8 0.000670309 0.000909078 -0.000433904 14 6 -0.000120352 -0.000386264 -0.000350237 15 1 -0.000025671 -0.000060535 -0.000017594 16 1 -0.000015408 -0.000033896 -0.000056899 17 6 0.000005105 -0.000105247 -0.000683324 18 1 -0.000075677 0.000023550 -0.000165733 19 1 0.000045094 -0.000116798 -0.000077185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137390 RMS 0.000337960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029787772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02927 # 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 -0.522481 -0.426651 0.675508 2 6 0 -0.735329 0.847825 0.111067 3 1 0 -1.358045 -2.394662 1.005197 4 6 0 -1.525865 -1.402692 0.590420 5 6 0 -1.954495 1.138886 -0.512965 6 6 0 -2.951412 0.163736 -0.590218 7 6 0 -2.733323 -1.106709 -0.045115 8 1 0 -2.122320 2.121574 -0.951771 9 1 0 -3.894402 0.388560 -1.085039 10 1 0 -3.506404 -1.870293 -0.122182 11 16 0 2.047482 -0.291041 -0.023450 12 8 0 1.651593 1.329526 -0.201830 13 8 0 1.716128 -1.098652 -1.191179 14 6 0 0.806031 -0.721922 1.269152 15 1 0 1.001511 -0.122468 2.175312 16 1 0 0.922467 -1.778558 1.563193 17 6 0 0.365550 1.864045 0.154345 18 1 0 0.485099 2.292582 1.170427 19 1 0 0.223895 2.687079 -0.575503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410030 0.000000 3 H 2.163314 3.420667 0.000000 4 C 1.402382 2.433013 1.088213 0.000000 5 C 2.431879 1.400178 3.891854 2.803712 0.000000 6 C 2.801843 2.422974 3.410215 2.424827 1.396685 7 C 2.422725 2.799388 2.157167 1.396232 2.422427 8 H 3.420668 2.162361 4.980987 3.892887 1.089217 9 H 3.890237 3.409008 4.306800 3.409650 2.157197 10 H 3.409429 3.888628 2.482216 2.156151 3.408268 11 S 2.666766 3.009842 4.132910 3.792283 4.277865 12 O 2.929246 2.455064 4.938058 4.264847 3.624503 13 O 2.991233 3.390318 3.994277 3.711745 4.352013 14 C 1.484771 2.486173 2.747900 2.522274 3.776116 15 H 2.159743 2.866912 3.478438 3.246303 4.189966 16 H 2.168758 3.428533 2.427277 2.661182 4.593345 17 C 2.511473 1.498836 4.672399 3.799893 2.520668 18 H 2.941835 2.167721 5.039319 4.246816 3.180636 19 H 3.437647 2.185028 5.552048 4.598616 2.673237 6 7 8 9 10 6 C 0.000000 7 C 1.399546 0.000000 8 H 2.156675 3.408396 0.000000 9 H 1.088404 2.159948 2.482212 0.000000 10 H 2.159710 1.089337 4.305684 2.485971 0.000000 11 S 5.051434 4.849935 4.906092 6.074110 5.774897 12 O 4.764197 5.018694 3.928380 5.694167 6.070431 13 O 4.872443 4.594686 5.016059 5.805266 5.386374 14 C 4.284860 3.795047 4.646849 5.373030 4.674576 15 H 4.832770 4.455110 4.957085 5.904320 5.353005 16 H 4.839072 4.050041 5.550387 5.908617 4.739600 17 C 3.801008 4.297461 2.734832 4.675502 5.386444 18 H 4.409248 4.836421 3.366245 5.281331 5.910370 19 H 4.055867 4.839347 2.442560 4.743753 5.906799 11 12 13 14 15 11 S 0.000000 12 O 1.677733 0.000000 13 O 1.457951 2.622790 0.000000 14 C 1.843279 2.662180 2.650175 0.000000 15 H 2.440702 2.860367 3.577271 1.103940 0.000000 16 H 2.448632 3.647892 2.945969 1.102949 1.767362 17 C 2.739508 1.437525 3.523076 2.850271 2.904305 18 H 3.246767 2.042370 4.311970 3.033147 2.666260 19 H 3.535453 2.005219 4.115528 3.919556 4.008144 16 17 18 19 16 H 0.000000 17 C 3.945068 0.000000 18 H 4.113361 1.109216 0.000000 19 H 5.000393 1.109111 1.808902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102600 0.8169250 0.6796954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4548314686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762599489410E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105184 -0.000202606 -0.000299534 2 6 0.000051509 -0.000251866 -0.000487450 3 1 -0.000035181 0.000016455 0.000035870 4 6 -0.000337431 0.000066337 0.000232357 5 6 -0.000090137 -0.000213458 -0.000290123 6 6 -0.000307701 0.000083863 0.000304593 7 6 -0.000493739 0.000173920 0.000606144 8 1 0.000000965 -0.000031454 -0.000041776 9 1 -0.000026660 0.000017866 0.000049182 10 1 -0.000038798 0.000053071 0.000097657 11 16 0.000550957 -0.000015843 0.000383402 12 8 0.000350747 0.000135295 0.001016138 13 8 0.000626667 0.000806053 -0.000376732 14 6 -0.000104467 -0.000358016 -0.000320919 15 1 -0.000021921 -0.000058244 -0.000017301 16 1 -0.000013501 -0.000029797 -0.000054434 17 6 0.000014242 -0.000093933 -0.000613383 18 1 -0.000065101 0.000016240 -0.000161660 19 1 0.000044735 -0.000113883 -0.000062032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016138 RMS 0.000299369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034135960 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.29511 # 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 -0.523885 -0.429896 0.670138 2 6 0 -0.734524 0.843165 0.102076 3 1 0 -1.366419 -2.392582 1.013545 4 6 0 -1.532207 -1.401872 0.594925 5 6 0 -1.955542 1.135623 -0.518191 6 6 0 -2.957547 0.165001 -0.584793 7 6 0 -2.742459 -1.103489 -0.033997 8 1 0 -2.121416 2.116757 -0.961278 9 1 0 -3.902337 0.391880 -1.075217 10 1 0 -3.519944 -1.863476 -0.101466 11 16 0 2.051358 -0.290960 -0.020572 12 8 0 1.657987 1.330573 -0.188338 13 8 0 1.724822 -1.087935 -1.196963 14 6 0 0.804134 -0.728707 1.263198 15 1 0 0.997098 -0.134240 2.173415 16 1 0 0.919303 -1.787068 1.551814 17 6 0 0.364296 1.861926 0.142884 18 1 0 0.470206 2.304496 1.154676 19 1 0 0.227347 2.674573 -0.599581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409875 0.000000 3 H 2.163315 3.420545 0.000000 4 C 1.402536 2.432979 1.088226 0.000000 5 C 2.431587 1.400410 3.891210 2.803055 0.000000 6 C 2.802047 2.423536 3.409927 2.424545 1.396623 7 C 2.423140 2.799961 2.156987 1.396168 2.422251 8 H 3.420389 2.162458 4.980370 3.892259 1.089249 9 H 3.890439 3.409504 4.306628 3.409463 2.157184 10 H 3.409824 3.889203 2.482111 2.156186 3.408168 11 S 2.669880 3.010385 4.143357 3.801960 4.282290 12 O 2.932029 2.458864 4.945042 4.272832 3.633786 13 O 2.995958 3.386005 4.017987 3.730638 4.353162 14 C 1.484804 2.487258 2.746289 2.521553 3.776888 15 H 2.158852 2.871285 3.468662 3.239738 4.192300 16 H 2.168423 3.428557 2.425058 2.659683 4.592578 17 C 2.513824 1.498981 4.674855 3.801768 2.519164 18 H 2.949557 2.166755 5.045359 4.249722 3.170016 19 H 3.437188 2.184393 5.551425 4.597855 2.672077 6 7 8 9 10 6 C 0.000000 7 C 1.399537 0.000000 8 H 2.156434 3.408156 0.000000 9 H 1.088402 2.159996 2.481907 0.000000 10 H 2.159772 1.089319 4.305509 2.486171 0.000000 11 S 5.061163 4.862208 4.908570 6.084819 5.789539 12 O 4.776912 5.031144 3.936928 5.708319 6.084445 13 O 4.885610 4.616203 5.011900 5.819759 5.413793 14 C 4.285327 3.794931 4.647989 5.373525 4.674148 15 H 4.830784 4.449314 4.961694 5.902108 5.344998 16 H 4.837936 4.048528 5.549905 5.907395 4.737730 17 C 3.800489 4.298477 2.731827 4.674288 5.387546 18 H 4.399169 4.832031 3.350972 5.267794 5.905183 19 H 4.054839 4.838738 2.441039 4.742489 5.906285 11 12 13 14 15 11 S 0.000000 12 O 1.676978 0.000000 13 O 1.457975 2.621254 0.000000 14 C 1.842622 2.660199 2.651245 0.000000 15 H 2.439181 2.856629 3.577508 1.104139 0.000000 16 H 2.447914 3.646021 2.948461 1.103036 1.767563 17 C 2.740039 1.437247 3.513958 2.856561 2.916877 18 H 3.258472 2.040351 4.314261 3.053458 2.694972 19 H 3.529398 2.005539 4.093380 3.922365 4.021374 16 17 18 19 16 H 0.000000 17 C 3.950730 0.000000 18 H 4.135250 1.109418 0.000000 19 H 5.001353 1.109236 1.809242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162275 0.8137992 0.6775590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3514177768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000067 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764192558402E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097665 -0.000180974 -0.000255536 2 6 0.000043772 -0.000220479 -0.000416551 3 1 -0.000030837 0.000016390 0.000032329 4 6 -0.000296558 0.000067492 0.000212596 5 6 -0.000082346 -0.000189118 -0.000249790 6 6 -0.000259693 0.000078464 0.000262718 7 6 -0.000427311 0.000161197 0.000531916 8 1 0.000000581 -0.000028581 -0.000035898 9 1 -0.000021775 0.000016161 0.000041811 10 1 -0.000030779 0.000049873 0.000085233 11 16 0.000475675 -0.000010778 0.000325259 12 8 0.000259810 0.000121398 0.000902813 13 8 0.000573936 0.000711875 -0.000321910 14 6 -0.000089970 -0.000327225 -0.000290206 15 1 -0.000018746 -0.000055321 -0.000017126 16 1 -0.000011776 -0.000025326 -0.000051291 17 6 0.000024228 -0.000082315 -0.000550285 18 1 -0.000055175 0.000009056 -0.000158661 19 1 0.000044629 -0.000111789 -0.000047422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902813 RMS 0.000263477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039621631 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56095 # 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 -0.525312 -0.433118 0.664931 2 6 0 -0.733779 0.838530 0.093326 3 1 0 -1.374806 -2.390352 1.022069 4 6 0 -1.538538 -1.400937 0.599557 5 6 0 -1.956597 1.132415 -0.523260 6 6 0 -2.963519 0.166342 -0.579476 7 6 0 -2.751423 -1.100147 -0.022956 8 1 0 -2.120535 2.111996 -0.970564 9 1 0 -3.909975 0.395250 -1.065722 10 1 0 -3.533177 -1.856498 -0.080990 11 16 0 2.055169 -0.290841 -0.017746 12 8 0 1.663934 1.331527 -0.174775 13 8 0 1.733780 -1.077250 -1.202667 14 6 0 0.802281 -0.735716 1.257110 15 1 0 0.992883 -0.146613 2.171542 16 1 0 0.916165 -1.795887 1.539882 17 6 0 0.363063 1.859745 0.131169 18 1 0 0.455432 2.316785 1.138062 19 1 0 0.231056 2.661454 -0.624159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409709 0.000000 3 H 2.163320 3.420403 0.000000 4 C 1.402703 2.432924 1.088240 0.000000 5 C 2.431310 1.400654 3.890554 2.802386 0.000000 6 C 2.802277 2.424096 3.409640 2.424263 1.396549 7 C 2.423569 2.800513 2.156799 1.396097 2.422062 8 H 3.420115 2.162561 4.979743 3.891619 1.089282 9 H 3.890668 3.410002 4.306453 3.409275 2.157166 10 H 3.410229 3.889755 2.481997 2.156215 3.408050 11 S 2.673045 3.010988 4.153779 3.811575 4.286662 12 O 2.934599 2.462509 4.951642 4.280394 3.642709 13 O 3.001054 3.382108 4.041904 3.749780 4.354664 14 C 1.484839 2.488399 2.744589 2.520780 3.777703 15 H 2.157979 2.875908 3.458555 3.233041 4.194914 16 H 2.168072 3.428556 2.422822 2.658151 4.591762 17 C 2.516214 1.499124 4.677309 3.803620 2.517560 18 H 2.957647 2.165856 5.051768 4.252924 3.159210 19 H 3.436600 2.183745 5.550640 4.596952 2.670949 6 7 8 9 10 6 C 0.000000 7 C 1.399533 0.000000 8 H 2.156187 3.407908 0.000000 9 H 1.088399 2.160050 2.481606 0.000000 10 H 2.159833 1.089300 4.305327 2.486371 0.000000 11 S 5.070679 4.874251 4.911007 6.095237 5.803869 12 O 4.789024 5.042961 3.945201 5.721788 6.097726 13 O 4.898929 4.637810 5.008084 5.834293 5.441160 14 C 4.285792 3.794758 4.649177 5.374011 4.673635 15 H 4.828991 4.443520 4.966640 5.900128 5.336930 16 H 4.836732 4.046939 5.549364 5.906089 4.735773 17 C 3.799839 4.299387 2.728682 4.672916 5.388521 18 H 4.389028 4.827763 3.335243 5.254117 5.900117 19 H 4.053750 4.838002 2.439648 4.741181 5.905622 11 12 13 14 15 11 S 0.000000 12 O 1.676246 0.000000 13 O 1.458001 2.619856 0.000000 14 C 1.841982 2.658239 2.652327 0.000000 15 H 2.437670 2.853140 3.577750 1.104335 0.000000 16 H 2.447181 3.644163 2.950679 1.103128 1.767763 17 C 2.740514 1.436969 3.504843 2.863054 2.930062 18 H 3.270285 2.038320 4.316556 3.074449 2.724933 19 H 3.522949 2.005939 4.070720 3.925078 4.035042 16 17 18 19 16 H 0.000000 17 C 3.956519 0.000000 18 H 4.157861 1.109618 0.000000 19 H 5.002034 1.109362 1.809576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221152 0.8107325 0.6754570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2489713713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765592932160E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089019 -0.000160307 -0.000217098 2 6 0.000037372 -0.000190252 -0.000353425 3 1 -0.000026409 0.000015870 0.000028349 4 6 -0.000255916 0.000066199 0.000189082 5 6 -0.000076012 -0.000165854 -0.000210873 6 6 -0.000217655 0.000072997 0.000227109 7 6 -0.000365028 0.000146471 0.000461308 8 1 0.000000003 -0.000025644 -0.000030216 9 1 -0.000017538 0.000014560 0.000035746 10 1 -0.000023496 0.000046231 0.000073485 11 16 0.000406591 -0.000009087 0.000275121 12 8 0.000181068 0.000110073 0.000798605 13 8 0.000515056 0.000625399 -0.000270155 14 6 -0.000076773 -0.000294792 -0.000258929 15 1 -0.000016046 -0.000051877 -0.000017042 16 1 -0.000010207 -0.000020656 -0.000047624 17 6 0.000035001 -0.000070309 -0.000493364 18 1 -0.000045865 0.000001780 -0.000157092 19 1 0.000044872 -0.000110801 -0.000032989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798605 RMS 0.000230271 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046830290 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82679 # 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 -0.526740 -0.436306 0.659863 2 6 0 -0.733089 0.833936 0.084804 3 1 0 -1.383097 -2.388019 1.030619 4 6 0 -1.544795 -1.399916 0.604232 5 6 0 -1.957689 1.129285 -0.528114 6 6 0 -2.969347 0.167759 -0.574213 7 6 0 -2.760172 -1.096720 -0.012043 8 1 0 -2.119743 2.107332 -0.979518 9 1 0 -3.917372 0.398677 -1.056430 10 1 0 -3.546038 -1.849426 -0.060853 11 16 0 2.058909 -0.290704 -0.014952 12 8 0 1.669471 1.332383 -0.161099 13 8 0 1.742888 -1.066583 -1.208267 14 6 0 0.800476 -0.742907 1.250922 15 1 0 0.988842 -0.159503 2.169694 16 1 0 0.913051 -1.804954 1.527487 17 6 0 0.361870 1.857505 0.119104 18 1 0 0.440763 2.329576 1.120412 19 1 0 0.235079 2.647606 -0.649423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409534 0.000000 3 H 2.163329 3.420244 0.000000 4 C 1.402881 2.432851 1.088255 0.000000 5 C 2.431044 1.400908 3.889888 2.801704 0.000000 6 C 2.802529 2.424653 3.409351 2.423981 1.396463 7 C 2.424010 2.801049 2.156602 1.396017 2.421860 8 H 3.419843 2.162668 4.979104 3.890966 1.089314 9 H 3.890918 3.410502 4.306274 3.409084 2.157143 10 H 3.410645 3.890286 2.481876 2.156239 3.407918 11 S 2.676221 3.011647 4.164055 3.821050 4.291009 12 O 2.936934 2.466011 4.957797 4.287505 3.651333 13 O 3.006388 3.378529 4.065782 3.768968 4.356456 14 C 1.484876 2.489595 2.742793 2.519953 3.778564 15 H 2.157127 2.880752 3.448169 3.226238 4.197759 16 H 2.167710 3.428534 2.420566 2.656589 4.590904 17 C 2.518653 1.499268 4.679769 3.805458 2.515859 18 H 2.966188 2.165029 5.058679 4.256524 3.148159 19 H 3.435856 2.183080 5.549644 4.595872 2.669878 6 7 8 9 10 6 C 0.000000 7 C 1.399534 0.000000 8 H 2.155932 3.407654 0.000000 9 H 1.088397 2.160108 2.481308 0.000000 10 H 2.159895 1.089281 4.305136 2.486570 0.000000 11 S 5.079992 4.886023 4.913462 6.105396 5.817831 12 O 4.800588 5.054157 3.953290 5.734652 6.110277 13 O 4.912309 4.659336 5.004596 5.848810 5.468285 14 C 4.286256 3.794533 4.650421 5.374493 4.673042 15 H 4.827358 4.437732 4.971859 5.898337 5.328819 16 H 4.835468 4.045284 5.548775 5.904710 4.733738 17 C 3.799070 4.300208 2.725397 4.671399 5.389384 18 H 4.378819 4.823686 3.318930 5.240263 5.895254 19 H 4.052609 4.837123 2.438452 4.739851 5.904791 11 12 13 14 15 11 S 0.000000 12 O 1.675540 0.000000 13 O 1.458032 2.618585 0.000000 14 C 1.841353 2.656273 2.653397 0.000000 15 H 2.436173 2.849838 3.577988 1.104529 0.000000 16 H 2.446438 3.642303 2.952654 1.103224 1.767960 17 C 2.740933 1.436693 3.495628 2.869761 2.943864 18 H 3.282273 2.036268 4.318816 3.096221 2.756247 19 H 3.516045 2.006427 4.047344 3.927666 4.049128 16 17 18 19 16 H 0.000000 17 C 3.962442 0.000000 18 H 4.181280 1.109817 0.000000 19 H 5.002386 1.109490 1.809907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279347 0.8077388 0.6733941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1483125351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766814603386E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079606 -0.000140616 -0.000183544 2 6 0.000032262 -0.000161314 -0.000297434 3 1 -0.000022071 0.000014962 0.000024198 4 6 -0.000216721 0.000062989 0.000163581 5 6 -0.000070619 -0.000143870 -0.000174143 6 6 -0.000180860 0.000067614 0.000196595 7 6 -0.000307298 0.000130317 0.000395152 8 1 -0.000000667 -0.000022681 -0.000024858 9 1 -0.000013843 0.000013061 0.000030736 10 1 -0.000017026 0.000042228 0.000062533 11 16 0.000343626 -0.000009725 0.000231568 12 8 0.000112404 0.000101578 0.000703817 13 8 0.000452788 0.000546228 -0.000222279 14 6 -0.000064829 -0.000261721 -0.000227830 15 1 -0.000013746 -0.000048049 -0.000017007 16 1 -0.000008775 -0.000015967 -0.000043594 17 6 0.000046530 -0.000057984 -0.000441926 18 1 -0.000037091 -0.000005877 -0.000157263 19 1 0.000045542 -0.000111175 -0.000018302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703817 RMS 0.000199847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056450907 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09263 # 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 -0.528145 -0.439446 0.654913 2 6 0 -0.732445 0.829398 0.076500 3 1 0 -1.391187 -2.385631 1.039051 4 6 0 -1.550915 -1.398836 0.608868 5 6 0 -1.958842 1.126255 -0.532693 6 6 0 -2.975044 0.169252 -0.568951 7 6 0 -2.768665 -1.093248 -0.001312 8 1 0 -2.119104 2.102810 -0.988028 9 1 0 -3.924573 0.402169 -1.047228 10 1 0 -3.558455 -1.842336 -0.041161 11 16 0 2.062572 -0.290566 -0.012174 12 8 0 1.674633 1.333140 -0.147256 13 8 0 1.752026 -1.055922 -1.213739 14 6 0 0.798722 -0.750238 1.244669 15 1 0 0.984956 -0.172818 2.167877 16 1 0 0.909959 -1.814199 1.514728 17 6 0 0.360742 1.855207 0.106589 18 1 0 0.426189 2.343009 1.101526 19 1 0 0.239485 2.632886 -0.675571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409349 0.000000 3 H 2.163340 3.420067 0.000000 4 C 1.403070 2.432763 1.088272 0.000000 5 C 2.430786 1.401175 3.889210 2.801008 0.000000 6 C 2.802797 2.425212 3.409061 2.423696 1.396365 7 C 2.424463 2.801574 2.156398 1.395930 2.421647 8 H 3.419572 2.162781 4.978455 3.890301 1.089346 9 H 3.891185 3.411008 4.306092 3.408889 2.157115 10 H 3.411070 3.890802 2.481749 2.156258 3.407770 11 S 2.679362 3.012358 4.174065 3.830305 4.295357 12 O 2.939007 2.469381 4.963450 4.294132 3.659713 13 O 3.011824 3.375166 4.089373 3.787994 4.358470 14 C 1.484917 2.490851 2.740893 2.519070 3.779471 15 H 2.156299 2.885785 3.437564 3.219358 4.200787 16 H 2.167342 3.428498 2.418280 2.654997 4.590013 17 C 2.521152 1.499415 4.682248 3.807296 2.514065 18 H 2.975276 2.164284 5.066240 4.260639 3.136803 19 H 3.434919 2.182390 5.548381 4.594572 2.668894 6 7 8 9 10 6 C 0.000000 7 C 1.399541 0.000000 8 H 2.155668 3.407393 0.000000 9 H 1.088395 2.160170 2.481009 0.000000 10 H 2.159958 1.089261 4.304935 2.486768 0.000000 11 S 5.089107 4.897475 4.915990 6.115318 5.831361 12 O 4.811648 5.064736 3.961278 5.746978 6.122100 13 O 4.925646 4.680600 5.001418 5.863235 5.494961 14 C 4.286722 3.794256 4.651723 5.374974 4.672369 15 H 4.825851 4.431957 4.977289 5.896692 5.320688 16 H 4.834154 4.043566 5.548150 5.903271 4.731628 17 C 3.798192 4.300955 2.721972 4.669747 5.390154 18 H 4.368535 4.819876 3.301885 5.226196 5.890690 19 H 4.051427 4.836080 2.437530 4.738524 5.903765 11 12 13 14 15 11 S 0.000000 12 O 1.674864 0.000000 13 O 1.458070 2.617441 0.000000 14 C 1.840725 2.654268 2.654430 0.000000 15 H 2.434695 2.846647 3.578211 1.104721 0.000000 16 H 2.445690 3.640420 2.954419 1.103322 1.768152 17 C 2.741290 1.436419 3.486203 2.876698 2.958282 18 H 3.294510 2.034184 4.320999 3.118885 2.789034 19 H 3.508606 2.007013 4.023023 3.930088 4.063606 16 17 18 19 16 H 0.000000 17 C 3.968505 0.000000 18 H 4.205609 1.110015 0.000000 19 H 5.002350 1.109623 1.810238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336934 0.8048335 0.6713767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0503312868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767872225429E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069866 -0.000122152 -0.000154268 2 6 0.000028346 -0.000133753 -0.000248147 3 1 -0.000017985 0.000013751 0.000020120 4 6 -0.000179988 0.000058421 0.000137810 5 6 -0.000065518 -0.000123377 -0.000140338 6 6 -0.000148787 0.000062281 0.000170175 7 6 -0.000254707 0.000113521 0.000334231 8 1 -0.000001328 -0.000019739 -0.000019953 9 1 -0.000010607 0.000011659 0.000026565 10 1 -0.000011451 0.000037973 0.000052499 11 16 0.000286817 -0.000011777 0.000193590 12 8 0.000051914 0.000096038 0.000618284 13 8 0.000389836 0.000474490 -0.000178965 14 6 -0.000054123 -0.000229049 -0.000197650 15 1 -0.000011784 -0.000043992 -0.000016973 16 1 -0.000007462 -0.000011440 -0.000039370 17 6 0.000058769 -0.000045491 -0.000395287 18 1 -0.000028752 -0.000014246 -0.000159416 19 1 0.000046674 -0.000113116 -0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618284 RMS 0.000172408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069496065 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35847 # 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 -0.529503 -0.442523 0.650070 2 6 0 -0.731838 0.824937 0.068413 3 1 0 -1.398980 -2.383237 1.047233 4 6 0 -1.556835 -1.397724 0.613390 5 6 0 -1.960076 1.123350 -0.536940 6 6 0 -2.980614 0.170817 -0.563651 7 6 0 -2.776854 -1.089775 0.009179 8 1 0 -2.118668 2.098475 -0.995984 9 1 0 -3.931607 0.405728 -1.038024 10 1 0 -3.570357 -1.835309 -0.022027 11 16 0 2.066145 -0.290446 -0.009398 12 8 0 1.679445 1.333797 -0.133190 13 8 0 1.761065 -1.045255 -1.219066 14 6 0 0.797025 -0.757662 1.238392 15 1 0 0.981211 -0.186460 2.166095 16 1 0 0.906891 -1.823557 1.501711 17 6 0 0.359709 1.852847 0.093527 18 1 0 0.411709 2.357214 1.081193 19 1 0 0.244352 2.617137 -0.702792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409156 0.000000 3 H 2.163354 3.419876 0.000000 4 C 1.403270 2.432662 1.088289 0.000000 5 C 2.430533 1.401453 3.888520 2.800300 0.000000 6 C 2.803078 2.425772 3.408769 2.423405 1.396256 7 C 2.424925 2.802092 2.156186 1.395833 2.421425 8 H 3.419300 2.162900 4.977794 3.889622 1.089377 9 H 3.891465 3.411518 4.305906 3.408687 2.157082 10 H 3.411504 3.891308 2.481617 2.156271 3.407610 11 S 2.682428 3.013112 4.183699 3.839260 4.299718 12 O 2.940793 2.472624 4.968545 4.300245 3.667889 13 O 3.017227 3.371911 4.112444 3.806652 4.360623 14 C 1.484963 2.492167 2.738882 2.518128 3.780426 15 H 2.155495 2.890974 3.426804 3.212434 4.203947 16 H 2.166974 3.428454 2.415954 2.653374 4.589102 17 C 2.523720 1.499568 4.684758 3.809149 2.512181 18 H 2.985009 2.163630 5.074606 4.265392 3.125082 19 H 3.433745 2.181670 5.546789 4.593008 2.668034 6 7 8 9 10 6 C 0.000000 7 C 1.399552 0.000000 8 H 2.155396 3.407126 0.000000 9 H 1.088393 2.160236 2.480707 0.000000 10 H 2.160022 1.089239 4.304725 2.486966 0.000000 11 S 5.098014 4.908555 4.918634 6.125011 5.844392 12 O 4.822237 5.074699 3.969232 5.758814 6.133190 13 O 4.938818 4.701412 4.998513 5.877469 5.520974 14 C 4.287190 3.793927 4.653088 5.375454 4.671618 15 H 4.824440 4.426208 4.982863 5.895154 5.312565 16 H 4.832799 4.041790 5.547506 5.901782 4.729447 17 C 3.797218 4.301647 2.718404 4.667971 5.390851 18 H 4.358176 4.816418 3.283963 5.211887 5.886527 19 H 4.050215 4.834851 2.436972 4.737229 5.902518 11 12 13 14 15 11 S 0.000000 12 O 1.674225 0.000000 13 O 1.458117 2.616424 0.000000 14 C 1.840092 2.652189 2.655407 0.000000 15 H 2.433242 2.843489 3.578410 1.104911 0.000000 16 H 2.444944 3.638492 2.956011 1.103421 1.768336 17 C 2.741573 1.436146 3.476448 2.883873 2.973311 18 H 3.307061 2.032059 4.323048 3.142552 2.823407 19 H 3.500538 2.007710 3.997508 3.932291 4.078435 16 17 18 19 16 H 0.000000 17 C 3.974712 0.000000 18 H 4.230944 1.110214 0.000000 19 H 5.001855 1.109761 1.810572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393940 0.8020333 0.6694136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9560095301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768781402825E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060196 -0.000105102 -0.000128823 2 6 0.000025616 -0.000107770 -0.000205215 3 1 -0.000014294 0.000012342 0.000016326 4 6 -0.000146737 0.000053023 0.000113305 5 6 -0.000060301 -0.000104680 -0.000110207 6 6 -0.000121025 0.000057095 0.000147049 7 6 -0.000207791 0.000096850 0.000279361 8 1 -0.000001886 -0.000016891 -0.000015619 9 1 -0.000007771 0.000010345 0.000023049 10 1 -0.000006844 0.000033594 0.000043508 11 16 0.000236365 -0.000014409 0.000160526 12 8 -0.000001980 0.000093485 0.000541619 13 8 0.000328819 0.000410497 -0.000140836 14 6 -0.000044665 -0.000197833 -0.000169128 15 1 -0.000010112 -0.000039871 -0.000016897 16 1 -0.000006268 -0.000007248 -0.000035122 17 6 0.000071549 -0.000033046 -0.000352806 18 1 -0.000020744 -0.000023639 -0.000163690 19 1 0.000048264 -0.000116744 0.000013599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541619 RMS 0.000148246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087213295 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62430 # 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 -0.530794 -0.445523 0.645331 2 6 0 -0.731259 0.820569 0.060546 3 1 0 -1.406392 -2.380883 1.055059 4 6 0 -1.562504 -1.396609 0.617740 5 6 0 -1.961398 1.120593 -0.540806 6 6 0 -2.986051 0.172447 -0.558286 7 6 0 -2.784693 -1.086344 0.019372 8 1 0 -2.118469 2.094370 -1.003293 9 1 0 -3.938485 0.409352 -1.028757 10 1 0 -3.581677 -1.828424 -0.003561 11 16 0 2.069616 -0.290359 -0.006617 12 8 0 1.683924 1.334354 -0.118856 13 8 0 1.769874 -1.034561 -1.224237 14 6 0 0.795393 -0.765136 1.232137 15 1 0 0.977599 -0.200329 2.164359 16 1 0 0.903852 -1.832958 1.488551 17 6 0 0.358805 1.850416 0.079833 18 1 0 0.397345 2.372294 1.059205 19 1 0 0.249759 2.600195 -0.731233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408954 0.000000 3 H 2.163369 3.419672 0.000000 4 C 1.403478 2.432553 1.088308 0.000000 5 C 2.430281 1.401742 3.887821 2.799580 0.000000 6 C 2.803367 2.426335 3.408475 2.423110 1.396137 7 C 2.425394 2.802607 2.155967 1.395727 2.421195 8 H 3.419025 2.163025 4.977124 3.888931 1.089408 9 H 3.891752 3.412035 4.305716 3.408479 2.157043 10 H 3.411944 3.891807 2.481482 2.156279 3.407439 11 S 2.685377 3.013897 4.192861 3.847845 4.304093 12 O 2.942265 2.475736 4.973039 4.305813 3.675882 13 O 3.022470 3.368656 4.134785 3.824749 4.362816 14 C 1.485014 2.493542 2.736760 2.517126 3.781428 15 H 2.154720 2.896283 3.415959 3.205501 4.207191 16 H 2.166611 3.428410 2.413579 2.651721 4.588181 17 C 2.526364 1.499732 4.687310 3.811029 2.510214 18 H 2.995469 2.163080 5.083914 4.270893 3.112950 19 H 3.432287 2.180912 5.544801 4.591129 2.667340 6 7 8 9 10 6 C 0.000000 7 C 1.399567 0.000000 8 H 2.155114 3.406852 0.000000 9 H 1.088392 2.160304 2.480402 0.000000 10 H 2.160088 1.089217 4.304505 2.487163 0.000000 11 S 5.106692 4.919206 4.921419 6.134464 5.856857 12 O 4.832369 5.084036 3.977191 5.770184 6.143534 13 O 4.951685 4.721582 4.995823 5.891389 5.546113 14 C 4.287656 3.793546 4.654516 5.375934 4.670790 15 H 4.823098 4.420502 4.988517 5.893690 5.304486 16 H 4.831412 4.039961 5.546857 5.900255 4.727197 17 C 3.796161 4.302301 2.714694 4.666084 5.391495 18 H 4.347755 4.813398 3.265036 5.197321 5.882867 19 H 4.048992 4.833413 2.436880 4.736001 5.901024 11 12 13 14 15 11 S 0.000000 12 O 1.673634 0.000000 13 O 1.458178 2.615533 0.000000 14 C 1.839448 2.650005 2.656309 0.000000 15 H 2.431819 2.840285 3.578579 1.105099 0.000000 16 H 2.444206 3.636500 2.957473 1.103520 1.768512 17 C 2.741764 1.435876 3.466239 2.891285 2.988931 18 H 3.319969 2.029886 4.324883 3.167304 2.859449 19 H 3.491741 2.008529 3.970548 3.934208 4.093548 16 17 18 19 16 H 0.000000 17 C 3.981056 0.000000 18 H 4.257351 1.110411 0.000000 19 H 5.000812 1.109904 1.810908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450346 0.7993554 0.6675161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8663991685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769558818790E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050960 -0.000089690 -0.000106892 2 6 0.000023999 -0.000083635 -0.000168437 3 1 -0.000011112 0.000010846 0.000012987 4 6 -0.000117760 0.000047316 0.000091317 5 6 -0.000054691 -0.000088024 -0.000084335 6 6 -0.000097309 0.000052077 0.000126658 7 6 -0.000167097 0.000081107 0.000231279 8 1 -0.000002272 -0.000014226 -0.000011933 9 1 -0.000005320 0.000009122 0.000020046 10 1 -0.000003244 0.000029261 0.000035669 11 16 0.000192604 -0.000016979 0.000132048 12 8 -0.000050503 0.000093870 0.000473421 13 8 0.000272182 0.000354574 -0.000108391 14 6 -0.000036495 -0.000169072 -0.000143006 15 1 -0.000008694 -0.000035849 -0.000016745 16 1 -0.000005192 -0.000003546 -0.000031040 17 6 0.000084609 -0.000020856 -0.000314106 18 1 -0.000012984 -0.000034301 -0.000170024 19 1 0.000050240 -0.000121996 0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473421 RMS 0.000127714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110932703 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89013 # 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 -0.532000 -0.448434 0.640704 2 6 0 -0.730695 0.816312 0.052912 3 1 0 -1.413367 -2.378603 1.062460 4 6 0 -1.567880 -1.395509 0.621878 5 6 0 -1.962803 1.118001 -0.544257 6 6 0 -2.991338 0.174134 -0.552850 7 6 0 -2.792145 -1.082990 0.029219 8 1 0 -2.118519 2.090529 -1.009891 9 1 0 -3.945198 0.413028 -1.019404 10 1 0 -3.592361 -1.821752 0.014142 11 16 0 2.072972 -0.290318 -0.003825 12 8 0 1.688073 1.334813 -0.104224 13 8 0 1.778331 -1.023822 -1.229248 14 6 0 0.793834 -0.772616 1.225948 15 1 0 0.974120 -0.214326 2.162679 16 1 0 0.900853 -1.842341 1.475353 17 6 0 0.358066 1.847895 0.065455 18 1 0 0.383140 2.388296 1.035395 19 1 0 0.255788 2.581912 -0.760967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408745 0.000000 3 H 2.163385 3.419460 0.000000 4 C 1.403693 2.432438 1.088329 0.000000 5 C 2.430031 1.402040 3.887114 2.798851 0.000000 6 C 2.803659 2.426900 3.408179 2.422808 1.396009 7 C 2.425867 2.803121 2.155742 1.395613 2.420960 8 H 3.418749 2.163154 4.976446 3.888231 1.089438 9 H 3.892043 3.412555 4.305523 3.408263 2.156998 10 H 3.412388 3.892302 2.481343 2.156281 3.407259 11 S 2.688177 3.014697 4.201482 3.856002 4.308470 12 O 2.943402 2.478704 4.976901 4.310814 3.683685 13 O 3.027445 3.365299 4.156235 3.842128 4.364940 14 C 1.485072 2.494974 2.734530 2.516066 3.782473 15 H 2.153975 2.901676 3.405095 3.198597 4.210477 16 H 2.166261 3.428371 2.411156 2.650042 4.587263 17 C 2.529082 1.499907 4.689912 3.812944 2.508173 18 H 3.006709 2.162645 5.094261 4.277225 3.100387 19 H 3.430494 2.180113 5.542353 4.588889 2.666861 6 7 8 9 10 6 C 0.000000 7 C 1.399587 0.000000 8 H 2.154825 3.406574 0.000000 9 H 1.088390 2.160374 2.480092 0.000000 10 H 2.160155 1.089193 4.304277 2.487359 0.000000 11 S 5.115113 4.929379 4.924348 6.143653 5.868697 12 O 4.842037 5.092734 3.985158 5.781089 6.153121 13 O 4.964107 4.740938 4.993269 5.904859 5.570192 14 C 4.288121 3.793117 4.656004 5.376410 4.669889 15 H 4.821810 4.414859 4.994194 5.892276 5.296487 16 H 4.830004 4.038088 5.546217 5.898705 4.724884 17 C 3.795034 4.302933 2.710852 4.664102 5.392107 18 H 4.337295 4.810889 3.245020 5.182508 5.879801 19 H 4.047781 4.831749 2.437366 4.734885 5.899263 11 12 13 14 15 11 S 0.000000 12 O 1.673105 0.000000 13 O 1.458253 2.614763 0.000000 14 C 1.838790 2.647693 2.657128 0.000000 15 H 2.430429 2.836972 3.578715 1.105285 0.000000 16 H 2.443482 3.634432 2.958853 1.103616 1.768677 17 C 2.741834 1.435605 3.455454 2.898916 3.005099 18 H 3.333239 2.027661 4.326397 3.193172 2.897183 19 H 3.482116 2.009480 3.941921 3.935757 4.108851 16 17 18 19 16 H 0.000000 17 C 3.987515 0.000000 18 H 4.284844 1.110606 0.000000 19 H 4.999126 1.110053 1.811249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506091 0.7968157 0.6656968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7825362231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770222135936E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042497 -0.000076158 -0.000088284 2 6 0.000023376 -0.000061630 -0.000137699 3 1 -0.000008507 0.000009380 0.000010213 4 6 -0.000093535 0.000041775 0.000072722 5 6 -0.000048653 -0.000073603 -0.000063048 6 6 -0.000077489 0.000047271 0.000108751 7 6 -0.000133024 0.000067042 0.000190502 8 1 -0.000002459 -0.000011833 -0.000008932 9 1 -0.000003261 0.000007999 0.000017463 10 1 -0.000000631 0.000025158 0.000029062 11 16 0.000155654 -0.000019103 0.000107746 12 8 -0.000094268 0.000096795 0.000413338 13 8 0.000222156 0.000307117 -0.000081539 14 6 -0.000029622 -0.000143621 -0.000120012 15 1 -0.000007494 -0.000032090 -0.000016501 16 1 -0.000004247 -0.000000438 -0.000027321 17 6 0.000097483 -0.000009189 -0.000279105 18 1 -0.000005432 -0.000046301 -0.000178081 19 1 0.000052449 -0.000128572 0.000050724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413338 RMS 0.000111137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141577376 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15595 # 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 -0.533110 -0.451247 0.636206 2 6 0 -0.730137 0.812176 0.045526 3 1 0 -1.419882 -2.376418 1.069409 4 6 0 -1.572942 -1.394440 0.625790 5 6 0 -1.964275 1.115586 -0.547282 6 6 0 -2.996453 0.175867 -0.547355 7 6 0 -2.799185 -1.079741 0.038686 8 1 0 -2.118800 2.086972 -1.015756 9 1 0 -3.951724 0.416744 -1.009983 10 1 0 -3.602382 -1.815339 0.031020 11 16 0 2.076200 -0.290328 -0.001023 12 8 0 1.691881 1.335182 -0.089294 13 8 0 1.786342 -1.013012 -1.234101 14 6 0 0.792354 -0.780068 1.219864 15 1 0 0.970778 -0.228374 2.161065 16 1 0 0.897906 -1.851658 1.462206 17 6 0 0.357530 1.845254 0.050385 18 1 0 0.369162 2.405184 1.009661 19 1 0 0.262501 2.562179 -0.791959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408531 0.000000 3 H 2.163403 3.419241 0.000000 4 C 1.403913 2.432319 1.088350 0.000000 5 C 2.429781 1.402346 3.886404 2.798118 0.000000 6 C 2.803952 2.427464 3.407882 2.422502 1.395873 7 C 2.426341 2.803633 2.155513 1.395492 2.420722 8 H 3.418471 2.163287 4.975766 3.887526 1.089467 9 H 3.892334 3.413076 4.305327 3.408040 2.156949 10 H 3.412833 3.892793 2.481203 2.156278 3.407073 11 S 2.690809 3.015495 4.209535 3.863702 4.312821 12 O 2.944192 2.481508 4.980124 4.315234 3.691266 13 O 3.032076 3.361759 4.176709 3.858687 4.366895 14 C 1.485138 2.496455 2.732207 2.514955 3.783557 15 H 2.153264 2.907122 3.394269 3.191753 4.213775 16 H 2.165926 3.428340 2.408694 2.648345 4.586355 17 C 2.531865 1.500098 4.692560 3.814895 2.506072 18 H 3.018735 2.162335 5.105680 4.284421 3.087404 19 H 3.428321 2.179271 5.539390 4.586250 2.666651 6 7 8 9 10 6 C 0.000000 7 C 1.399611 0.000000 8 H 2.154529 3.406295 0.000000 9 H 1.088388 2.160444 2.479779 0.000000 10 H 2.160225 1.089168 4.304043 2.487553 0.000000 11 S 5.123243 4.939041 4.927400 6.152546 5.879879 12 O 4.851217 5.100775 3.993095 5.791500 6.161938 13 O 4.975960 4.759359 4.990762 5.917755 5.593085 14 C 4.288581 3.792642 4.657546 5.376881 4.668922 15 H 4.820567 4.409301 4.999851 5.890903 5.288605 16 H 4.828584 4.036180 5.545595 5.897141 4.722521 17 C 3.793856 4.303555 2.706898 4.662048 5.392701 18 H 4.326836 4.808942 3.223899 5.167486 5.877390 19 H 4.046615 4.829852 2.438545 4.733932 5.897226 11 12 13 14 15 11 S 0.000000 12 O 1.672656 0.000000 13 O 1.458345 2.614101 0.000000 14 C 1.838116 2.645246 2.657860 0.000000 15 H 2.429078 2.833516 3.578820 1.105469 0.000000 16 H 2.442778 3.632286 2.960188 1.103710 1.768832 17 C 2.741748 1.435331 3.443993 2.906728 3.021750 18 H 3.346827 2.025386 4.327462 3.220110 2.936545 19 H 3.471582 2.010569 3.911467 3.936850 4.124220 16 17 18 19 16 H 0.000000 17 C 3.994046 0.000000 18 H 4.313360 1.110796 0.000000 19 H 4.996695 1.110205 1.811589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561107 0.7944252 0.6639676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7052974361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770789645435E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035073 -0.000064608 -0.000072976 2 6 0.000023682 -0.000042107 -0.000112793 3 1 -0.000006484 0.000008054 0.000008026 4 6 -0.000074330 0.000036727 0.000057903 5 6 -0.000042589 -0.000061560 -0.000046368 6 6 -0.000061440 0.000042970 0.000093334 7 6 -0.000105583 0.000055149 0.000157299 8 1 -0.000002454 -0.000009779 -0.000006605 9 1 -0.000001604 0.000006991 0.000015262 10 1 0.000001085 0.000021459 0.000023703 11 16 0.000125694 -0.000020375 0.000087645 12 8 -0.000133256 0.000101624 0.000361058 13 8 0.000180355 0.000268083 -0.000060225 14 6 -0.000024058 -0.000122183 -0.000100651 15 1 -0.000006522 -0.000028750 -0.000016221 16 1 -0.000003446 0.000002041 -0.000024061 17 6 0.000109500 0.000001566 -0.000248023 18 1 0.000001877 -0.000059413 -0.000187211 19 1 0.000054646 -0.000135890 0.000070904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361058 RMS 0.000098672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178889356 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42177 # 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 -0.534124 -0.453962 0.631850 2 6 0 -0.729577 0.808164 0.038398 3 1 0 -1.425953 -2.374335 1.075926 4 6 0 -1.577694 -1.393405 0.629486 5 6 0 -1.965787 1.113349 -0.549894 6 6 0 -3.001377 0.177639 -0.541824 7 6 0 -2.805814 -1.076605 0.047765 8 1 0 -2.119274 2.083703 -1.020909 9 1 0 -3.958036 0.420484 -1.000535 10 1 0 -3.611753 -1.809201 0.047061 11 16 0 2.079299 -0.290388 0.001786 12 8 0 1.695323 1.335469 -0.074102 13 8 0 1.793867 -1.002114 -1.238805 14 6 0 0.790957 -0.787470 1.213905 15 1 0 0.967574 -0.242421 2.159523 16 1 0 0.895023 -1.860877 1.449160 17 6 0 0.357226 1.842456 0.034660 18 1 0 0.355500 2.422830 0.981991 19 1 0 0.269936 2.540940 -0.824057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408314 0.000000 3 H 2.163422 3.419020 0.000000 4 C 1.404136 2.432199 1.088373 0.000000 5 C 2.429535 1.402654 3.885698 2.797387 0.000000 6 C 2.804241 2.428023 3.407586 2.422194 1.395732 7 C 2.426812 2.804140 2.155281 1.395365 2.420484 8 H 3.418195 2.163420 4.975089 3.886823 1.089495 9 H 3.892622 3.413593 4.305130 3.407814 2.156895 10 H 3.413276 3.893277 2.481060 2.156270 3.406884 11 S 2.693272 3.016279 4.217036 3.870949 4.317122 12 O 2.944633 2.484120 4.982727 4.319078 3.698573 13 O 3.036340 3.357994 4.196213 3.874408 4.368613 14 C 1.485212 2.497977 2.729810 2.513804 3.784672 15 H 2.152587 2.912597 3.383520 3.184990 4.217067 16 H 2.165610 3.428317 2.406215 2.646644 4.585463 17 C 2.534694 1.500305 4.695240 3.816874 2.503935 18 H 3.031494 2.162153 5.118123 4.292452 3.074050 19 H 3.425728 2.178386 5.535873 4.583186 2.666765 6 7 8 9 10 6 C 0.000000 7 C 1.399638 0.000000 8 H 2.154231 3.406017 0.000000 9 H 1.088386 2.160515 2.479467 0.000000 10 H 2.160295 1.089144 4.303807 2.487744 0.000000 11 S 5.131065 4.948190 4.930540 6.161119 5.890408 12 O 4.859869 5.108150 4.000931 5.801374 6.169983 13 O 4.987180 4.776806 4.988228 5.930003 5.614763 14 C 4.289035 3.792130 4.659128 5.377344 4.667902 15 H 4.819367 4.403844 5.005460 5.889570 5.280864 16 H 4.827163 4.034252 5.544992 5.895574 4.720125 17 C 3.792646 4.304174 2.702865 4.659948 5.393287 18 H 4.316424 4.807570 3.201737 5.152318 5.875651 19 H 4.045533 4.827727 2.440520 4.733204 5.894920 11 12 13 14 15 11 S 0.000000 12 O 1.672307 0.000000 13 O 1.458455 2.613530 0.000000 14 C 1.837430 2.642672 2.658512 0.000000 15 H 2.427769 2.829918 3.578900 1.105651 0.000000 16 H 2.442097 3.630075 2.961511 1.103801 1.768977 17 C 2.741466 1.435050 3.431797 2.914661 3.038795 18 H 3.360630 2.023070 4.327941 3.247989 2.977378 19 H 3.460091 2.011795 3.879126 3.937393 4.139510 16 17 18 19 16 H 0.000000 17 C 4.000589 0.000000 18 H 4.342750 1.110978 0.000000 19 H 4.993420 1.110358 1.811927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615366 0.7921869 0.6623355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6351887781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000064 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771279692805E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028905 -0.000055285 -0.000060844 2 6 0.000024546 -0.000025287 -0.000093576 3 1 -0.000005002 0.000006933 0.000006395 4 6 -0.000059755 0.000032456 0.000046763 5 6 -0.000036785 -0.000051783 -0.000033804 6 6 -0.000049066 0.000039213 0.000080636 7 6 -0.000084599 0.000045807 0.000131393 8 1 -0.000002311 -0.000008099 -0.000004869 9 1 -0.000000365 0.000006135 0.000013439 10 1 0.000002068 0.000018313 0.000019543 11 16 0.000102486 -0.000020845 0.000071694 12 8 -0.000167085 0.000107433 0.000316361 13 8 0.000147674 0.000237301 -0.000043793 14 6 -0.000019734 -0.000105073 -0.000085232 15 1 -0.000005763 -0.000025954 -0.000015955 16 1 -0.000002804 0.000003929 -0.000021397 17 6 0.000120007 0.000011043 -0.000221475 18 1 0.000008848 -0.000073124 -0.000196450 19 1 0.000056545 -0.000143111 0.000091171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316361 RMS 0.000090134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220769500 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68759 # 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 -0.535051 -0.456589 0.627640 2 6 0 -0.729016 0.804272 0.031531 3 1 0 -1.431631 -2.372347 1.082056 4 6 0 -1.582164 -1.392405 0.632993 5 6 0 -1.967318 1.111290 -0.552123 6 6 0 -3.006107 0.179448 -0.536280 7 6 0 -2.812062 -1.073572 0.056473 8 1 0 -2.119894 2.080715 -1.025404 9 1 0 -3.964120 0.424250 -0.991103 10 1 0 -3.620527 -1.803319 0.062309 11 16 0 2.082276 -0.290486 0.004603 12 8 0 1.698365 1.335685 -0.058722 13 8 0 1.800939 -0.991120 -1.243365 14 6 0 0.789641 -0.794818 1.208071 15 1 0 0.964499 -0.256457 2.158049 16 1 0 0.892210 -1.869993 1.436217 17 6 0 0.357172 1.839456 0.018361 18 1 0 0.342245 2.441025 0.952462 19 1 0 0.278097 2.518204 -0.857013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408097 0.000000 3 H 2.163442 3.418798 0.000000 4 C 1.404360 2.432078 1.088396 0.000000 5 C 2.429295 1.402962 3.885001 2.796664 0.000000 6 C 2.804527 2.428571 3.407294 2.421887 1.395587 7 C 2.427278 2.804639 2.155047 1.395234 2.420248 8 H 3.417922 2.163552 4.974420 3.886128 1.089523 9 H 3.892907 3.414102 4.304933 3.407585 2.156838 10 H 3.413714 3.893752 2.480916 2.156259 3.406695 11 S 2.695582 3.017049 4.224049 3.877785 4.321357 12 O 2.944738 2.486509 4.984752 4.322362 3.705540 13 O 3.040268 3.354022 4.214841 3.889362 4.370091 14 C 1.485297 2.499531 2.727366 2.512624 3.785809 15 H 2.151941 2.918085 3.372860 3.178312 4.220345 16 H 2.165313 3.428295 2.403753 2.644955 4.584587 17 C 2.537539 1.500529 4.697931 3.818864 2.501785 18 H 3.044884 2.162100 5.131469 4.301231 3.060400 19 H 3.422688 2.177465 5.531786 4.579689 2.667256 6 7 8 9 10 6 C 0.000000 7 C 1.399668 0.000000 8 H 2.153934 3.405742 0.000000 9 H 1.088385 2.160584 2.479158 0.000000 10 H 2.160367 1.089119 4.303572 2.487930 0.000000 11 S 5.138583 4.956859 4.933735 6.169375 5.900335 12 O 4.867957 5.114855 4.008572 5.810662 6.177265 13 O 4.997789 4.793345 4.985640 5.941617 5.635312 14 C 4.289482 3.791588 4.660739 5.377800 4.666843 15 H 4.818209 4.398489 5.011010 5.888277 5.273269 16 H 4.825747 4.032321 5.544406 5.894012 4.717718 17 C 3.791425 4.304791 2.698797 4.657831 5.393869 18 H 4.306105 4.806749 3.178664 5.137082 5.874554 19 H 4.044583 4.825391 2.443381 4.732762 5.892366 11 12 13 14 15 11 S 0.000000 12 O 1.672074 0.000000 13 O 1.458582 2.613029 0.000000 14 C 1.836734 2.639998 2.659097 0.000000 15 H 2.426502 2.826225 3.578963 1.105832 0.000000 16 H 2.441437 3.627823 2.962830 1.103889 1.769113 17 C 2.740954 1.434757 3.418856 2.922643 3.056136 18 H 3.374507 2.020726 4.327708 3.276611 3.019445 19 H 3.447635 2.013152 3.844954 3.937304 4.154574 16 17 18 19 16 H 0.000000 17 C 4.007068 0.000000 18 H 4.372797 1.111149 0.000000 19 H 4.989219 1.110509 1.812256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668925 0.7900926 0.6607997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5721866440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771709994189E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024031 -0.000048142 -0.000051752 2 6 0.000025675 -0.000011380 -0.000079622 3 1 -0.000003979 0.000006038 0.000005230 4 6 -0.000049311 0.000029047 0.000038788 5 6 -0.000031725 -0.000044082 -0.000024618 6 6 -0.000040117 0.000036263 0.000070862 7 6 -0.000069383 0.000038961 0.000112198 8 1 -0.000002098 -0.000006778 -0.000003615 9 1 0.000000484 0.000005460 0.000012015 10 1 0.000002512 0.000015790 0.000016470 11 16 0.000085504 -0.000020629 0.000059896 12 8 -0.000195222 0.000113224 0.000279029 13 8 0.000124098 0.000214234 -0.000031481 14 6 -0.000016533 -0.000092305 -0.000073729 15 1 -0.000005213 -0.000023786 -0.000015796 16 1 -0.000002324 0.000005332 -0.000019384 17 6 0.000128438 0.000018851 -0.000200161 18 1 0.000015338 -0.000086718 -0.000204784 19 1 0.000057888 -0.000149381 0.000110455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279029 RMS 0.000084926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263264380 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95341 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535909 -0.459145 0.623564 2 6 0 -0.728462 0.800488 0.024915 3 1 0 -1.436987 -2.370447 1.087849 4 6 0 -1.586399 -1.391432 0.636337 5 6 0 -1.968855 1.109405 -0.554003 6 6 0 -3.010659 0.181309 -0.530728 7 6 0 -2.817980 -1.070615 0.064853 8 1 0 -2.120621 2.078000 -1.029301 9 1 0 -3.969989 0.428057 -0.981702 10 1 0 -3.628790 -1.797644 0.076851 11 16 0 2.085153 -0.290604 0.007435 12 8 0 1.700970 1.335840 -0.043254 13 8 0 1.807664 -0.980034 -1.247780 14 6 0 0.788395 -0.802121 1.202335 15 1 0 0.961531 -0.270508 2.156628 16 1 0 0.889469 -1.879018 1.423329 17 6 0 0.357370 1.836212 0.001586 18 1 0 0.329483 2.459513 0.921217 19 1 0 0.286955 2.494034 -0.890527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407883 0.000000 3 H 2.163464 3.418576 0.000000 4 C 1.404582 2.431955 1.088420 0.000000 5 C 2.429063 1.403264 3.884318 2.795955 0.000000 6 C 2.804810 2.429103 3.407006 2.421584 1.395442 7 C 2.427736 2.805122 2.154815 1.395102 2.420017 8 H 3.417657 2.163680 4.973767 3.885447 1.089549 9 H 3.893188 3.414598 4.304738 3.407358 2.156780 10 H 3.414145 3.894212 2.480771 2.156245 3.406507 11 S 2.697774 3.017817 4.230663 3.884280 4.325531 12 O 2.944528 2.488652 4.986254 4.325118 3.712109 13 O 3.043942 3.349918 4.232749 3.903691 4.371404 14 C 1.485392 2.501106 2.724899 2.511431 3.786962 15 H 2.151325 2.923579 3.362279 3.171704 4.223606 16 H 2.165032 3.428267 2.401342 2.643297 4.583724 17 C 2.540368 1.500767 4.700603 3.820842 2.499651 18 H 3.058769 2.162168 5.145551 4.310631 3.046544 19 H 3.419188 2.176512 5.527126 4.575764 2.668170 6 7 8 9 10 6 C 0.000000 7 C 1.399698 0.000000 8 H 2.153644 3.405475 0.000000 9 H 1.088383 2.160652 2.478859 0.000000 10 H 2.160437 1.089094 4.303342 2.488110 0.000000 11 S 5.145835 4.965121 4.936966 6.177347 5.909749 12 O 4.875451 5.120901 4.015923 5.819324 6.183808 13 O 5.007905 4.809136 4.983043 5.952713 5.654923 14 C 4.289924 3.791028 4.662367 5.378250 4.665758 15 H 4.817086 4.393222 5.016502 5.887020 5.265801 16 H 4.824343 4.030404 5.543827 5.892461 4.715325 17 C 3.790209 4.305404 2.694741 4.655728 5.394446 18 H 4.295918 4.806422 3.154851 5.121853 5.874033 19 H 4.043812 4.822873 2.447195 4.732669 5.889599 11 12 13 14 15 11 S 0.000000 12 O 1.671971 0.000000 13 O 1.458725 2.612573 0.000000 14 C 1.836033 2.637265 2.659629 0.000000 15 H 2.425276 2.822518 3.579017 1.106013 0.000000 16 H 2.440794 3.625564 2.964132 1.103975 1.769244 17 C 2.740185 1.434448 3.405218 2.930594 3.073677 18 H 3.388291 2.018371 4.326667 3.305735 3.062474 19 H 3.434248 2.014627 3.809112 3.936516 4.169281 16 17 18 19 16 H 0.000000 17 C 4.013405 0.000000 18 H 4.403243 1.111307 0.000000 19 H 4.984028 1.110655 1.812572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721946 0.7881245 0.6593502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5157120473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772096984682E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020371 -0.000043011 -0.000045430 2 6 0.000026782 -0.000000402 -0.000070347 3 1 -0.000003322 0.000005349 0.000004428 4 6 -0.000042333 0.000026467 0.000033285 5 6 -0.000027724 -0.000038161 -0.000017943 6 6 -0.000034193 0.000034310 0.000064056 7 6 -0.000058995 0.000034336 0.000098850 8 1 -0.000001879 -0.000005765 -0.000002719 9 1 0.000001007 0.000004981 0.000011010 10 1 0.000002599 0.000013877 0.000014325 11 16 0.000073947 -0.000019884 0.000052162 12 8 -0.000217439 0.000118174 0.000248780 13 8 0.000108813 0.000198105 -0.000022510 14 6 -0.000014280 -0.000083590 -0.000065844 15 1 -0.000004863 -0.000022278 -0.000015824 16 1 -0.000001998 0.000006384 -0.000018014 17 6 0.000134528 0.000024682 -0.000184602 18 1 0.000021205 -0.000099496 -0.000211447 19 1 0.000058517 -0.000154077 0.000127785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248780 RMS 0.000082184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301707474 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21924 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 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 -0.531425 -0.326233 0.904087 2 6 0 -0.805696 1.011711 0.374823 3 1 0 -1.257204 -2.385520 0.957876 4 6 0 -1.470488 -1.393572 0.560452 5 6 0 -1.979599 1.183485 -0.479190 6 6 0 -2.820143 0.159017 -0.748164 7 6 0 -2.556925 -1.162503 -0.211622 8 1 0 -2.153292 2.181626 -0.882414 9 1 0 -3.702739 0.287326 -1.371110 10 1 0 -3.261447 -1.956943 -0.458098 11 16 0 2.028553 -0.271137 -0.276295 12 8 0 1.741675 1.136372 -0.436464 13 8 0 1.777135 -1.375239 -1.140197 14 6 0 0.625086 -0.611370 1.580059 15 1 0 1.205025 0.140306 2.102625 16 1 0 0.859797 -1.617151 1.904243 17 6 0 0.071368 2.039782 0.556726 18 1 0 0.847923 2.050639 1.313725 19 1 0 -0.005865 2.972270 0.011366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464732 0.000000 3 H 2.184103 3.476347 0.000000 4 C 1.462579 2.502358 1.089677 0.000000 5 C 2.507971 1.461812 3.914692 2.825115 0.000000 6 C 2.864198 2.458899 3.439189 2.438150 1.352181 7 C 2.459025 2.852706 2.133722 1.352714 2.430753 8 H 3.480143 2.182971 5.004844 3.915370 1.090433 9 H 3.950976 3.459173 4.306846 3.396953 2.137249 10 H 3.459449 3.941749 2.491115 2.135970 3.392031 11 S 2.819543 3.178462 4.097559 3.768726 4.268767 12 O 3.017164 2.676346 4.831271 4.208617 3.721818 13 O 3.257140 3.829338 3.824890 3.666006 4.593153 14 C 1.369583 2.476716 2.660401 2.458226 3.774440 15 H 2.160881 2.790635 3.708479 3.448108 4.230346 16 H 2.145292 3.467551 2.442886 2.699258 4.646126 17 C 2.466181 1.363546 4.637814 3.763676 2.452108 18 H 2.778475 2.166878 4.923179 4.219602 3.458523 19 H 3.457353 2.148400 5.582799 4.637585 2.708510 6 7 8 9 10 6 C 0.000000 7 C 1.450371 0.000000 8 H 2.133931 3.434543 0.000000 9 H 1.087888 2.181584 2.495593 0.000000 10 H 2.180866 1.090063 4.305324 2.462737 0.000000 11 S 4.890556 4.671758 4.885821 5.861588 5.555097 12 O 4.675742 4.879892 4.057363 5.588926 5.882203 13 O 4.862365 4.437520 5.307165 5.731184 5.117710 14 C 4.228915 3.693110 4.645857 5.314803 4.590185 15 H 4.932476 4.604923 4.935153 6.014532 5.559238 16 H 4.871549 4.044450 5.592394 5.930574 4.762433 17 C 3.687933 4.213421 2.653366 4.586015 5.302013 18 H 4.613493 4.923815 3.721219 5.570111 6.007245 19 H 4.051104 4.863536 2.456706 4.773578 5.925906 11 12 13 14 15 11 S 0.000000 12 O 1.445349 0.000000 13 O 1.424282 2.608580 0.000000 14 C 2.351920 2.892705 3.051312 0.000000 15 H 2.550832 2.779769 3.624925 1.083706 0.000000 16 H 2.816468 3.720015 3.188831 1.082488 1.801997 17 C 3.140835 2.143013 4.177506 2.895241 2.698702 18 H 3.051670 2.167450 4.315299 2.684563 2.097441 19 H 3.839439 2.573901 4.837977 3.962496 3.722854 16 17 18 19 16 H 0.000000 17 C 3.976252 0.000000 18 H 3.715042 1.084528 0.000000 19 H 5.039359 1.083013 1.809557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487043 0.8073690 0.6868024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6979322763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= 0.012941 0.005891 0.008303 Rot= 0.999984 -0.005551 -0.000727 0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553414391072E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338905 0.000117547 0.000079430 2 6 -0.000466601 -0.000005365 0.000175253 3 1 0.000001912 -0.000007818 -0.000010121 4 6 0.000060128 -0.000034137 0.000013121 5 6 -0.000115515 0.000090268 0.000046613 6 6 -0.000065398 -0.000145523 -0.000079101 7 6 -0.000048592 -0.000014050 -0.000110294 8 1 -0.000020007 -0.000000898 -0.000010551 9 1 0.000004392 -0.000016286 -0.000018429 10 1 0.000004503 -0.000004993 -0.000012800 11 16 0.001125766 -0.000574213 -0.001520472 12 8 0.001656704 -0.000088292 -0.000830555 13 8 0.000206142 -0.000365308 -0.000117458 14 6 -0.000621506 0.000095312 0.001208616 15 1 -0.000069263 -0.000057829 -0.000011509 16 1 -0.000083261 0.000017105 0.000125329 17 6 -0.000865715 0.000842202 0.000970165 18 1 -0.000150655 0.000060687 -0.000109205 19 1 -0.000214128 0.000091591 0.000211969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656704 RMS 0.000466899 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 = 0.000003853 at pt 15 Maximum DWI gradient std dev = 0.072472643 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 -0.532421 -0.325906 0.907239 2 6 0 -0.808346 1.015262 0.377466 3 1 0 -1.256917 -2.386331 0.956679 4 6 0 -1.471125 -1.394333 0.559711 5 6 0 -1.982671 1.183836 -0.479322 6 6 0 -2.820575 0.158752 -0.749329 7 6 0 -2.556566 -1.163751 -0.212292 8 1 0 -2.156613 2.181775 -0.883058 9 1 0 -3.702454 0.285096 -1.373808 10 1 0 -3.260765 -1.958020 -0.460035 11 16 0 2.033660 -0.272396 -0.283544 12 8 0 1.757800 1.132493 -0.443776 13 8 0 1.779085 -1.378655 -1.141379 14 6 0 0.613824 -0.610135 1.593890 15 1 0 1.204561 0.142785 2.101683 16 1 0 0.850071 -1.614921 1.919306 17 6 0 0.055489 2.048296 0.568350 18 1 0 0.847957 2.052256 1.308066 19 1 0 -0.030920 2.986291 0.034317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468171 0.000000 3 H 2.184649 3.479589 0.000000 4 C 1.464062 2.505721 1.089738 0.000000 5 C 2.510995 1.463401 3.915982 2.826345 0.000000 6 C 2.866141 2.460151 3.439904 2.438581 1.351216 7 C 2.460183 2.855203 2.133139 1.351791 2.431425 8 H 3.483048 2.183459 5.006164 3.916634 1.090477 9 H 3.952924 3.460630 4.306778 3.396734 2.136702 10 H 3.460794 3.944131 2.491171 2.135517 3.391925 11 S 2.829416 3.189357 4.103020 3.775360 4.276664 12 O 3.032701 2.696903 4.840652 4.221112 3.740992 13 O 3.263155 3.838298 3.825516 3.668491 4.599510 14 C 1.366072 2.478744 2.657176 2.455912 3.776020 15 H 2.159507 2.790329 3.710301 3.449595 4.231291 16 H 2.144091 3.470661 2.441541 2.699094 4.648751 17 C 2.469274 1.360076 4.641026 3.765942 2.449286 18 H 2.778805 2.164420 4.924939 4.221037 3.458520 19 H 3.461812 2.146415 5.587386 4.641131 2.705919 6 7 8 9 10 6 C 0.000000 7 C 1.451594 0.000000 8 H 2.133389 3.435467 0.000000 9 H 1.087955 2.182048 2.495567 0.000000 10 H 2.181326 1.090016 4.305346 2.462039 0.000000 11 S 4.895554 4.676513 4.892929 5.865363 5.559084 12 O 4.690741 4.892859 4.076345 5.603339 5.893855 13 O 4.865615 4.439286 5.313484 5.733181 5.118592 14 C 4.228116 3.690550 4.648155 5.314031 4.587792 15 H 4.932570 4.605170 4.935955 6.014822 5.560118 16 H 4.872492 4.043815 5.595382 5.931286 4.762137 17 C 3.684888 4.213013 2.649112 4.582902 5.301479 18 H 4.612631 4.923918 3.720919 5.569699 6.007502 19 H 4.048611 4.864417 2.450998 4.770685 5.926423 11 12 13 14 15 11 S 0.000000 12 O 1.440654 0.000000 13 O 1.422849 2.606333 0.000000 14 C 2.377974 2.915049 3.070856 0.000000 15 H 2.559118 2.786567 3.627990 1.083379 0.000000 16 H 2.838275 3.735828 3.207286 1.082268 1.802347 17 C 3.166148 2.181961 4.199756 2.903570 2.702304 18 H 3.056652 2.177781 4.317168 2.687905 2.098350 19 H 3.870732 2.620049 4.869408 3.972686 3.726384 16 17 18 19 16 H 0.000000 17 C 3.984420 0.000000 18 H 3.717769 1.084067 0.000000 19 H 5.049800 1.082817 1.807563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395784 0.8037538 0.6844834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3056322453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000390 0.000185 0.000267 Rot= 1.000000 -0.000031 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585054785910E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346828 0.000141194 0.000269478 2 6 -0.000534493 0.000216497 0.000315911 3 1 0.000003692 -0.000008932 -0.000014376 4 6 0.000000219 -0.000061570 -0.000034176 5 6 -0.000307037 0.000087869 0.000049489 6 6 -0.000084127 -0.000131870 -0.000138506 7 6 -0.000010002 -0.000095164 -0.000141908 8 1 -0.000036020 0.000000281 -0.000007801 9 1 0.000005739 -0.000024976 -0.000028861 10 1 0.000008931 -0.000011011 -0.000022730 11 16 0.001768237 -0.000646625 -0.002441665 12 8 0.002650579 -0.000392054 -0.001227821 13 8 0.000329932 -0.000593889 -0.000201366 14 6 -0.001191138 0.000186219 0.001779296 15 1 -0.000063414 -0.000022985 0.000003730 16 1 -0.000125609 0.000025202 0.000191136 17 6 -0.001667232 0.001157006 0.001449778 18 1 -0.000112593 0.000059505 -0.000098428 19 1 -0.000288834 0.000115304 0.000298821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650579 RMS 0.000733124 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 = 0.000001797 at pt 14 Maximum DWI gradient std dev = 0.040038854 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # 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 -0.533843 -0.325307 0.910372 2 6 0 -0.811412 1.018605 0.380243 3 1 0 -1.256509 -2.387001 0.955419 4 6 0 -1.471759 -1.394933 0.559046 5 6 0 -1.985935 1.184207 -0.479151 6 6 0 -2.821118 0.158314 -0.750535 7 6 0 -2.556227 -1.164994 -0.213172 8 1 0 -2.160273 2.181930 -0.883347 9 1 0 -3.702123 0.282762 -1.376730 10 1 0 -3.259800 -1.959307 -0.462347 11 16 0 2.038986 -0.273839 -0.290978 12 8 0 1.774020 1.129093 -0.450899 13 8 0 1.781099 -1.382349 -1.142681 14 6 0 0.602667 -0.608469 1.607695 15 1 0 1.202975 0.145467 2.101945 16 1 0 0.839432 -1.612158 1.935463 17 6 0 0.040152 2.056448 0.579850 18 1 0 0.846834 2.054518 1.303520 19 1 0 -0.056217 2.999988 0.057794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471115 0.000000 3 H 2.185144 3.482397 0.000000 4 C 1.465338 2.508623 1.089791 0.000000 5 C 2.513560 1.464749 3.917088 2.827400 0.000000 6 C 2.867774 2.461235 3.440481 2.438923 1.350421 7 C 2.461191 2.857381 2.132644 1.351023 2.432020 8 H 3.485533 2.183899 5.007293 3.917716 1.090513 9 H 3.954565 3.461883 4.306690 3.396529 2.136247 10 H 3.461958 3.946203 2.491216 2.135147 3.391857 11 S 2.839954 3.200892 4.108436 3.782158 4.285008 12 O 3.048700 2.717988 4.850232 4.233884 3.760465 13 O 3.269758 3.847725 3.826018 3.671119 4.606303 14 C 1.363119 2.480650 2.654275 2.453861 3.777496 15 H 2.158243 2.790051 3.711735 3.450735 4.232043 16 H 2.143054 3.473458 2.440048 2.698762 4.651099 17 C 2.472140 1.357248 4.643988 3.768068 2.446900 18 H 2.779282 2.162253 4.926695 4.222420 3.458315 19 H 3.465921 2.144802 5.591608 4.644388 2.703550 6 7 8 9 10 6 C 0.000000 7 C 1.452608 0.000000 8 H 2.132927 3.436250 0.000000 9 H 1.088015 2.182417 2.495509 0.000000 10 H 2.181699 1.089971 4.305350 2.461426 0.000000 11 S 4.900873 4.681473 4.900558 5.869326 5.563030 12 O 4.706111 4.906158 4.095624 5.617969 5.905733 13 O 4.869067 4.441128 5.320315 5.735250 5.119218 14 C 4.227470 3.688344 4.650317 5.313407 4.585683 15 H 4.932559 4.605287 4.936658 6.014983 5.560758 16 H 4.873272 4.043153 5.598127 5.931869 4.761692 17 C 3.682351 4.212808 2.645480 4.580261 5.301146 18 H 4.611790 4.924067 3.720392 5.569189 6.007789 19 H 4.046380 4.865239 2.445817 4.767998 5.926896 11 12 13 14 15 11 S 0.000000 12 O 1.436662 0.000000 13 O 1.421513 2.604987 0.000000 14 C 2.404152 2.937515 3.090657 0.000000 15 H 2.569204 2.794749 3.632636 1.083084 0.000000 16 H 2.861305 3.752684 3.227153 1.082073 1.802533 17 C 3.191224 2.220073 4.221769 2.911128 2.705694 18 H 3.063477 2.189536 4.320741 2.691401 2.099714 19 H 3.902493 2.666230 4.901199 3.982120 3.729935 16 17 18 19 16 H 0.000000 17 C 3.991893 0.000000 18 H 3.720743 1.083714 0.000000 19 H 5.059617 1.082635 1.805892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304501 0.8000313 0.6820909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9057457816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000425 0.000195 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627623406859E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399615 0.000183821 0.000371910 2 6 -0.000632495 0.000321814 0.000415677 3 1 0.000006067 -0.000007815 -0.000017164 4 6 -0.000032545 -0.000056921 -0.000051332 5 6 -0.000443760 0.000090540 0.000093699 6 6 -0.000110029 -0.000149491 -0.000177803 7 6 0.000008722 -0.000141081 -0.000187978 8 1 -0.000049254 0.000001023 -0.000002101 9 1 0.000006967 -0.000031135 -0.000037557 10 1 0.000014708 -0.000016827 -0.000032464 11 16 0.002188230 -0.000769292 -0.003003384 12 8 0.003221037 -0.000470373 -0.001405525 13 8 0.000410993 -0.000773057 -0.000267134 14 6 -0.001489920 0.000302925 0.002082685 15 1 -0.000070731 -0.000003485 0.000018686 16 1 -0.000152904 0.000040061 0.000229499 17 6 -0.002031695 0.001287610 0.001705477 18 1 -0.000110604 0.000065215 -0.000081897 19 1 -0.000333171 0.000126468 0.000346705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221037 RMS 0.000887184 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 = 0.000001226 at pt 14 Maximum DWI gradient std dev = 0.022633790 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79734 # 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 -0.535711 -0.324401 0.913522 2 6 0 -0.814965 1.021809 0.383218 3 1 0 -1.255965 -2.387493 0.954132 4 6 0 -1.472398 -1.395356 0.558453 5 6 0 -1.989505 1.184611 -0.478610 6 6 0 -2.821795 0.157689 -0.751796 7 6 0 -2.555874 -1.166269 -0.214307 8 1 0 -2.164458 2.182131 -0.883115 9 1 0 -3.701769 0.280287 -1.379899 10 1 0 -3.258474 -1.960865 -0.465132 11 16 0 2.044526 -0.275488 -0.298605 12 8 0 1.790414 1.126114 -0.457726 13 8 0 1.783200 -1.386354 -1.144106 14 6 0 0.591652 -0.606231 1.621333 15 1 0 1.200332 0.148571 2.103229 16 1 0 0.828210 -1.608711 1.952334 17 6 0 0.025351 2.064194 0.591212 18 1 0 0.844498 2.057330 1.300235 19 1 0 -0.081405 3.013137 0.081436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473597 0.000000 3 H 2.185581 3.484791 0.000000 4 C 1.466424 2.511098 1.089836 0.000000 5 C 2.515684 1.465878 3.918005 2.828273 0.000000 6 C 2.869124 2.462180 3.440925 2.439175 1.349780 7 C 2.462072 2.859281 2.132229 1.350392 2.432543 8 H 3.487610 2.184280 5.008224 3.918607 1.090541 9 H 3.955925 3.462957 4.306588 3.396333 2.135877 10 H 3.462966 3.948009 2.491257 2.134851 3.391826 11 S 2.851187 3.213183 4.113776 3.789117 4.293914 12 O 3.065155 2.739720 4.859960 4.246926 3.780430 13 O 3.277030 3.857775 3.826409 3.673923 4.613681 14 C 1.360651 2.482340 2.651743 2.452088 3.778789 15 H 2.157070 2.789696 3.712875 3.451598 4.232533 16 H 2.142163 3.475885 2.438585 2.698374 4.653134 17 C 2.474684 1.354975 4.646612 3.769988 2.444960 18 H 2.779779 2.160333 4.928305 4.223658 3.457962 19 H 3.469571 2.143494 5.595355 4.647280 2.701482 6 7 8 9 10 6 C 0.000000 7 C 1.453435 0.000000 8 H 2.132534 3.436902 0.000000 9 H 1.088070 2.182705 2.495422 0.000000 10 H 2.182003 1.089927 4.305345 2.460908 0.000000 11 S 4.906537 4.686606 4.908878 5.873498 5.566869 12 O 4.721949 4.919807 4.115476 5.632930 5.917835 13 O 4.872778 4.443031 5.327870 5.737436 5.119526 14 C 4.226930 3.686480 4.652243 5.312887 4.583867 15 H 4.932419 4.605308 4.937148 6.014991 5.561217 16 H 4.873913 4.042538 5.600564 5.932351 4.761211 17 C 3.680309 4.212775 2.642501 4.578102 5.300987 18 H 4.610984 4.924221 3.719732 5.568621 6.008060 19 H 4.044452 4.865993 2.441319 4.765606 5.927326 11 12 13 14 15 11 S 0.000000 12 O 1.433311 0.000000 13 O 1.420277 2.604547 0.000000 14 C 2.430308 2.959821 3.110632 0.000000 15 H 2.580949 2.803976 3.638807 1.082793 0.000000 16 H 2.885070 3.770079 3.247982 1.081890 1.802576 17 C 3.216046 2.257369 4.243541 2.917707 2.708577 18 H 3.072198 2.202805 4.326075 2.694734 2.101138 19 H 3.934344 2.712058 4.932973 3.990502 3.733127 16 17 18 19 16 H 0.000000 17 C 3.998433 0.000000 18 H 3.723621 1.083403 0.000000 19 H 5.068444 1.082479 1.804532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213876 0.7961992 0.6796155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4997339677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675726177809E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450888 0.000226708 0.000433505 2 6 -0.000711801 0.000376079 0.000482980 3 1 0.000008283 -0.000005430 -0.000018199 4 6 -0.000053540 -0.000037898 -0.000055315 5 6 -0.000547130 0.000091856 0.000148939 6 6 -0.000133781 -0.000166671 -0.000200568 7 6 0.000026259 -0.000170660 -0.000232697 8 1 -0.000060318 0.000002067 0.000005975 9 1 0.000007431 -0.000034859 -0.000042938 10 1 0.000020939 -0.000021751 -0.000041107 11 16 0.002421059 -0.000857630 -0.003291422 12 8 0.003499850 -0.000482225 -0.001436518 13 8 0.000459185 -0.000884952 -0.000313578 14 6 -0.001620499 0.000414559 0.002181069 15 1 -0.000078381 0.000013649 0.000033377 16 1 -0.000166918 0.000053511 0.000247474 17 6 -0.002164095 0.001292319 0.001795064 18 1 -0.000110255 0.000068633 -0.000058708 19 1 -0.000345400 0.000122695 0.000362669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499850 RMS 0.000959030 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 = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.015899159 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06314 # 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 -0.538003 -0.323195 0.916735 2 6 0 -0.819004 1.024925 0.386405 3 1 0 -1.255293 -2.387804 0.952849 4 6 0 -1.473047 -1.395610 0.557929 5 6 0 -1.993426 1.185057 -0.477695 6 6 0 -2.822615 0.156904 -0.753104 7 6 0 -2.555472 -1.167593 -0.215709 8 1 0 -2.169241 2.182414 -0.882286 9 1 0 -3.701432 0.277675 -1.383260 10 1 0 -3.256745 -1.962702 -0.468429 11 16 0 2.050258 -0.277326 -0.306387 12 8 0 1.807008 1.123433 -0.464244 13 8 0 1.785394 -1.390606 -1.145660 14 6 0 0.580788 -0.603413 1.634725 15 1 0 1.196747 0.152179 2.105374 16 1 0 0.816643 -1.604581 1.969612 17 6 0 0.011025 2.071525 0.602404 18 1 0 0.841067 2.060532 1.298172 19 1 0 -0.106124 3.025565 0.104869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475683 0.000000 3 H 2.185959 3.486821 0.000000 4 C 1.467353 2.513202 1.089874 0.000000 5 C 2.517443 1.466826 3.918753 2.828985 0.000000 6 C 2.870245 2.463006 3.441265 2.439352 1.349260 7 C 2.462847 2.860943 2.131879 1.349871 2.433001 8 H 3.489340 2.184605 5.008983 3.919332 1.090562 9 H 3.957058 3.463884 4.306481 3.396145 2.135574 10 H 3.463845 3.949587 2.491295 2.134615 3.391821 11 S 2.863081 3.226218 4.119037 3.796220 4.303405 12 O 3.082031 2.762109 4.869766 4.260186 3.800958 13 O 3.284967 3.868449 3.826738 3.676911 4.621655 14 C 1.358574 2.483788 2.649566 2.450572 3.779883 15 H 2.155968 2.789228 3.713802 3.452251 4.232763 16 H 2.141393 3.477957 2.437246 2.698000 4.654877 17 C 2.476878 1.353135 4.648869 3.771668 2.443412 18 H 2.780195 2.158619 4.929672 4.224690 3.457530 19 H 3.472729 2.142433 5.598591 4.649789 2.699770 6 7 8 9 10 6 C 0.000000 7 C 1.454115 0.000000 8 H 2.132200 3.437447 0.000000 9 H 1.088119 2.182934 2.495318 0.000000 10 H 2.182255 1.089886 4.305337 2.460478 0.000000 11 S 4.912536 4.691860 4.917943 5.877893 5.570551 12 O 4.738251 4.933740 4.136032 5.648257 5.930079 13 O 4.876744 4.444958 5.336195 5.739763 5.119482 14 C 4.226459 3.684905 4.653905 5.312434 4.582312 15 H 4.932158 4.605254 4.937392 6.014855 5.561544 16 H 4.874445 4.041998 5.602692 5.932761 4.760755 17 C 3.678681 4.212849 2.640106 4.576363 5.300943 18 H 4.610217 4.924338 3.719033 5.568030 6.008274 19 H 4.042853 4.866687 2.437588 4.763577 5.927722 11 12 13 14 15 11 S 0.000000 12 O 1.430460 0.000000 13 O 1.419128 2.604838 0.000000 14 C 2.456337 2.981825 3.130700 0.000000 15 H 2.594137 2.814017 3.646355 1.082513 0.000000 16 H 2.909224 3.787682 3.269431 1.081719 1.802530 17 C 3.240598 2.293943 4.265028 2.923287 2.710857 18 H 3.082586 2.217501 4.332946 2.697706 2.102355 19 H 3.965881 2.757186 4.964295 3.997723 3.735752 16 17 18 19 16 H 0.000000 17 C 4.004002 0.000000 18 H 3.726189 1.083136 0.000000 19 H 5.076122 1.082339 1.803450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124589 0.7922685 0.6770644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0901475930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725738294153E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495092 0.000264556 0.000468523 2 6 -0.000772096 0.000397942 0.000525296 3 1 0.000010087 -0.000002605 -0.000017916 4 6 -0.000065881 -0.000013901 -0.000051328 5 6 -0.000624003 0.000093331 0.000204745 6 6 -0.000154475 -0.000179786 -0.000210123 7 6 0.000044367 -0.000188824 -0.000272846 8 1 -0.000069530 0.000003379 0.000015026 9 1 0.000007045 -0.000036728 -0.000045359 10 1 0.000027126 -0.000025617 -0.000048509 11 16 0.002517753 -0.000915232 -0.003379110 12 8 0.003583066 -0.000465994 -0.001379665 13 8 0.000483124 -0.000938296 -0.000345792 14 6 -0.001638535 0.000510090 0.002145145 15 1 -0.000084582 0.000028016 0.000045350 16 1 -0.000169970 0.000064425 0.000249569 17 6 -0.002152054 0.001224488 0.001776685 18 1 -0.000110707 0.000069368 -0.000034842 19 1 -0.000335645 0.000111388 0.000355151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583066 RMS 0.000975431 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= -0.0002782591 Current lowest Hessian eigenvalue = 0.0000111500 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012458726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32895 # 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 -0.540706 -0.321697 0.920054 2 6 0 -0.823533 1.027994 0.389815 3 1 0 -1.254502 -2.387933 0.951598 4 6 0 -1.473708 -1.395706 0.557475 5 6 0 -1.997739 1.185557 -0.476401 6 6 0 -2.823585 0.155977 -0.754448 7 6 0 -2.554986 -1.168979 -0.217391 8 1 0 -2.174698 2.182808 -0.880793 9 1 0 -3.701157 0.274932 -1.386757 10 1 0 -3.254572 -1.964825 -0.472284 11 16 0 2.056171 -0.279346 -0.314279 12 8 0 1.823823 1.120946 -0.470448 13 8 0 1.787679 -1.395043 -1.147355 14 6 0 0.570090 -0.600020 1.647802 15 1 0 1.192324 0.156347 2.108237 16 1 0 0.804956 -1.599790 1.987011 17 6 0 -0.002875 2.078449 0.613388 18 1 0 0.836641 2.064005 1.297270 19 1 0 -0.130092 3.037175 0.127758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477434 0.000000 3 H 2.186282 3.488537 0.000000 4 C 1.468145 2.514987 1.089908 0.000000 5 C 2.518898 1.467623 3.919363 2.829563 0.000000 6 C 2.871178 2.463728 3.441524 2.439473 1.348838 7 C 2.463532 2.862397 2.131582 1.349438 2.433402 8 H 3.490778 2.184878 5.009600 3.919919 1.090577 9 H 3.958004 3.464683 4.306376 3.395967 2.135326 10 H 3.464613 3.950966 2.491333 2.134426 3.391836 11 S 2.875611 3.239996 4.124213 3.803454 4.313515 12 O 3.099309 2.785172 4.879603 4.273626 3.822113 13 O 3.293574 3.879745 3.827048 3.680094 4.630234 14 C 1.356815 2.484984 2.647729 2.449294 3.780776 15 H 2.154924 2.788624 3.714583 3.452746 4.232745 16 H 2.140730 3.479693 2.436107 2.697691 4.656357 17 C 2.478711 1.351636 4.650755 3.773093 2.442208 18 H 2.780459 2.157075 4.930731 4.225471 3.457064 19 H 3.475394 2.141575 5.601322 4.651924 2.698445 6 7 8 9 10 6 C 0.000000 7 C 1.454676 0.000000 8 H 2.131915 3.437906 0.000000 9 H 1.088163 2.183118 2.495209 0.000000 10 H 2.182469 1.089846 4.305331 2.460124 0.000000 11 S 4.918868 4.697190 4.927818 5.882538 5.574028 12 O 4.755021 4.947905 4.157416 5.663989 5.942397 13 O 4.880962 4.446873 5.345326 5.742252 5.119050 14 C 4.226034 3.683579 4.655297 5.312028 4.580993 15 H 4.931783 4.605145 4.937377 6.014582 5.561775 16 H 4.874898 4.041559 5.604525 5.933123 4.760373 17 C 3.677401 4.212986 2.638235 4.574991 5.300970 18 H 4.609487 4.924379 3.718365 5.567440 6.008396 19 H 4.041595 4.867337 2.434653 4.761958 5.928106 11 12 13 14 15 11 S 0.000000 12 O 1.428002 0.000000 13 O 1.418056 2.605707 0.000000 14 C 2.482142 3.003424 3.150791 0.000000 15 H 2.608571 2.824688 3.655152 1.082250 0.000000 16 H 2.933436 3.805208 3.291188 1.081557 1.802433 17 C 3.264878 2.329879 4.286192 2.927883 2.712481 18 H 3.094452 2.233544 4.341161 2.700176 2.103173 19 H 3.996805 2.801351 4.994829 4.003745 3.737680 16 17 18 19 16 H 0.000000 17 C 4.008600 0.000000 18 H 3.728289 1.082908 0.000000 19 H 5.082577 1.082209 1.802607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037143 0.7882486 0.6744411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6788002341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775303730188E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528551 0.000294177 0.000486013 2 6 -0.000813021 0.000400676 0.000548185 3 1 0.000011425 0.000000173 -0.000016774 4 6 -0.000072202 0.000009536 -0.000043333 5 6 -0.000679522 0.000095031 0.000254880 6 6 -0.000171467 -0.000186949 -0.000209097 7 6 0.000063303 -0.000198922 -0.000306040 8 1 -0.000076997 0.000004786 0.000024017 9 1 0.000005925 -0.000037191 -0.000045300 10 1 0.000032920 -0.000028344 -0.000054541 11 16 0.002518489 -0.000946217 -0.003322395 12 8 0.003537569 -0.000443224 -0.001274886 13 8 0.000488910 -0.000943503 -0.000368213 14 6 -0.001584898 0.000583188 0.002025720 15 1 -0.000088336 0.000039633 0.000053786 16 1 -0.000164600 0.000072155 0.000239970 17 6 -0.002056516 0.001120027 0.001689375 18 1 -0.000110071 0.000067690 -0.000013131 19 1 -0.000312358 0.000097277 0.000331764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537569 RMS 0.000955450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010559705 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59477 # 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 -0.543809 -0.319917 0.923511 2 6 0 -0.828554 1.031051 0.393454 3 1 0 -1.253593 -2.387887 0.950393 4 6 0 -1.474380 -1.395654 0.557089 5 6 0 -2.002481 1.186122 -0.474724 6 6 0 -2.824714 0.154928 -0.755811 7 6 0 -2.554387 -1.170435 -0.219360 8 1 0 -2.180893 2.183341 -0.878586 9 1 0 -3.700986 0.272063 -1.390326 10 1 0 -3.251917 -1.967237 -0.476734 11 16 0 2.062252 -0.281545 -0.322226 12 8 0 1.840877 1.118567 -0.476342 13 8 0 1.790054 -1.399599 -1.149212 14 6 0 0.559577 -0.596076 1.660506 15 1 0 1.187157 0.161098 2.111697 16 1 0 0.793351 -1.594384 2.004263 17 6 0 -0.016394 2.084991 0.624116 18 1 0 0.831316 2.067667 1.297438 19 1 0 -0.153119 3.047933 0.149815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478903 0.000000 3 H 2.186553 3.489982 0.000000 4 C 1.468822 2.516498 1.089937 0.000000 5 C 2.520107 1.468293 3.919864 2.830035 0.000000 6 C 2.871955 2.464357 3.441723 2.439551 1.348495 7 C 2.464135 2.863666 2.131332 1.349078 2.433757 8 H 3.491976 2.185104 5.010107 3.920398 1.090587 9 H 3.958794 3.465371 4.306278 3.395803 2.135123 10 H 3.465284 3.952169 2.491371 2.134275 3.391868 11 S 2.888752 3.254514 4.129293 3.810800 4.324275 12 O 3.116978 2.808926 4.889431 4.287215 3.843952 13 O 3.302849 3.891656 3.827380 3.683478 4.639419 14 C 1.355318 2.485935 2.646211 2.448232 3.781479 15 H 2.153928 2.787879 3.715268 3.453124 4.232498 16 H 2.140161 3.481119 2.435215 2.697483 4.657604 17 C 2.480199 1.350408 4.652285 3.774269 2.441302 18 H 2.780530 2.155674 4.931455 4.225984 3.456600 19 H 3.477593 2.140884 5.603579 4.653715 2.697504 6 7 8 9 10 6 C 0.000000 7 C 1.455143 0.000000 8 H 2.131675 3.438298 0.000000 9 H 1.088202 2.183267 2.495104 0.000000 10 H 2.182652 1.089808 4.305331 2.459834 0.000000 11 S 4.925540 4.702559 4.938570 5.887464 5.577259 12 O 4.772258 4.962249 4.179734 5.680157 5.954723 13 O 4.885428 4.448743 5.355289 5.744921 5.118194 14 C 4.225639 3.682467 4.656428 5.311652 4.579887 15 H 4.931303 4.604993 4.937106 6.014185 5.561938 16 H 4.875295 4.041236 5.606082 5.933459 4.760101 17 C 3.676412 4.213154 2.636825 4.573938 5.301041 18 H 4.608792 4.924324 3.717777 5.566869 6.008404 19 H 4.040675 4.867957 2.432488 4.760761 5.928493 11 12 13 14 15 11 S 0.000000 12 O 1.425859 0.000000 13 O 1.417054 2.607009 0.000000 14 C 2.507626 3.024541 3.170842 0.000000 15 H 2.624063 2.835849 3.665076 1.082008 0.000000 16 H 2.957398 3.822409 3.312969 1.081405 1.802316 17 C 3.288894 2.365256 4.307008 2.931547 2.713447 18 H 3.107621 2.250844 4.350541 2.702071 2.103484 19 H 4.026924 2.844388 5.024334 4.008606 3.738868 16 17 18 19 16 H 0.000000 17 C 4.012268 0.000000 18 H 3.729833 1.082716 0.000000 19 H 5.087817 1.082086 1.801963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951916 0.7841483 0.6717473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2670454613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822952100759E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.87D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550012 0.000314592 0.000490718 2 6 -0.000835664 0.000392195 0.000555686 3 1 0.000012363 0.000002643 -0.000015211 4 6 -0.000074154 0.000029770 -0.000034149 5 6 -0.000717260 0.000096575 0.000296496 6 6 -0.000184719 -0.000188115 -0.000199707 7 6 0.000082062 -0.000203010 -0.000330892 8 1 -0.000082762 0.000006062 0.000032226 9 1 0.000004283 -0.000036607 -0.000043341 10 1 0.000038058 -0.000029929 -0.000059083 11 16 0.002454722 -0.000956643 -0.003164762 12 8 0.003409918 -0.000422472 -0.001148573 13 8 0.000481071 -0.000912068 -0.000384413 14 6 -0.001488031 0.000631670 0.001859131 15 1 -0.000089538 0.000048439 0.000058829 16 1 -0.000153452 0.000076546 0.000222600 17 6 -0.001916761 0.001002661 0.001560561 18 1 -0.000107861 0.000064429 0.000004748 19 1 -0.000282263 0.000083264 0.000299136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409918 RMS 0.000912568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009177054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86058 # 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 -0.547298 -0.317866 0.927123 2 6 0 -0.834065 1.034124 0.397322 3 1 0 -1.252567 -2.387675 0.949239 4 6 0 -1.475058 -1.395466 0.556766 5 6 0 -2.007680 1.186763 -0.472660 6 6 0 -2.826015 0.153772 -0.757170 7 6 0 -2.553654 -1.171968 -0.221618 8 1 0 -2.187880 2.184027 -0.875629 9 1 0 -3.700962 0.269077 -1.393907 10 1 0 -3.248752 -1.969933 -0.481798 11 16 0 2.068496 -0.283929 -0.330166 12 8 0 1.858179 1.116222 -0.481935 13 8 0 1.792510 -1.404209 -1.151257 14 6 0 0.549270 -0.591620 1.672787 15 1 0 1.181335 0.166427 2.115648 16 1 0 0.782002 -1.588425 2.021131 17 6 0 -0.029578 2.091193 0.634536 18 1 0 0.825190 2.071475 1.298548 19 1 0 -0.175113 3.057858 0.170816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480136 0.000000 3 H 2.186780 3.491199 0.000000 4 C 1.469397 2.517778 1.089962 0.000000 5 C 2.521114 1.468857 3.920281 2.830426 0.000000 6 C 2.872601 2.464901 3.441878 2.439601 1.348216 7 C 2.464662 2.864771 2.131121 1.348777 2.434074 8 H 3.492978 2.185291 5.010530 3.920796 1.090592 9 H 3.959455 3.465963 4.306194 3.395655 2.134958 10 H 3.465867 3.953217 2.491411 2.134154 3.391912 11 S 2.902465 3.269764 4.134257 3.818238 4.335718 12 O 3.135023 2.833374 4.899214 4.300924 3.866514 13 O 3.312779 3.904158 3.827764 3.687061 4.649201 14 C 1.354038 2.486659 2.644987 2.447362 3.782008 15 H 2.152976 2.787002 3.715889 3.453412 4.232050 16 H 2.139676 3.482268 2.434589 2.697391 4.658647 17 C 2.481372 1.349394 4.653493 3.775216 2.440648 18 H 2.780401 2.154399 4.931847 4.226236 3.456161 19 H 3.479373 2.140332 5.605416 4.655203 2.696917 6 7 8 9 10 6 C 0.000000 7 C 1.455535 0.000000 8 H 2.131474 3.438636 0.000000 9 H 1.088238 2.183389 2.495007 0.000000 10 H 2.182810 1.089772 4.305338 2.459594 0.000000 11 S 4.932560 4.707936 4.950259 5.892707 5.580208 12 O 4.789962 4.976730 4.203070 5.696788 5.967000 13 O 4.890131 4.450539 5.366089 5.747782 5.116887 14 C 4.225264 3.681537 4.657320 5.311298 4.578969 15 H 4.930730 4.604808 4.936604 6.013680 5.562053 16 H 4.875653 4.041034 5.607389 5.933782 4.759955 17 C 3.675664 4.213333 2.635808 4.573155 5.301134 18 H 4.608130 4.924166 3.717298 5.566328 6.008295 19 H 4.040069 4.868561 2.431020 4.759965 5.928899 11 12 13 14 15 11 S 0.000000 12 O 1.423969 0.000000 13 O 1.416116 2.608615 0.000000 14 C 2.532695 3.045126 3.190794 0.000000 15 H 2.640432 2.847396 3.676016 1.081789 0.000000 16 H 2.980834 3.839089 3.334532 1.081262 1.802196 17 C 3.312667 2.400146 4.327457 2.934368 2.713803 18 H 3.121930 2.269293 4.360920 2.703380 2.103259 19 H 4.056144 2.886228 5.052668 4.012398 3.739344 16 17 18 19 16 H 0.000000 17 C 4.015084 0.000000 18 H 3.730799 1.082557 0.000000 19 H 5.091923 1.081969 1.801482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869195 0.7799767 0.6689837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8558881535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000502 0.000229 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867828661131E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559318 0.000326133 0.000484923 2 6 -0.000841744 0.000377224 0.000550772 3 1 0.000013024 0.000004693 -0.000013590 4 6 -0.000072664 0.000045869 -0.000025843 5 6 -0.000739913 0.000097408 0.000328654 6 6 -0.000194573 -0.000184139 -0.000183884 7 6 0.000099203 -0.000202306 -0.000346713 8 1 -0.000086873 0.000007010 0.000039220 9 1 0.000002310 -0.000035277 -0.000040026 10 1 0.000042336 -0.000030425 -0.000062026 11 16 0.002349984 -0.000952030 -0.002940616 12 8 0.003232689 -0.000406404 -0.001017230 13 8 0.000463238 -0.000854787 -0.000396613 14 6 -0.001367821 0.000656344 0.001670795 15 1 -0.000088475 0.000054514 0.000061036 16 1 -0.000138894 0.000077821 0.000200791 17 6 -0.001758171 0.000887110 0.001409774 18 1 -0.000104122 0.000060439 0.000018114 19 1 -0.000250214 0.000070803 0.000262462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232689 RMS 0.000856310 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008105505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12639 # 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 -0.551149 -0.315557 0.930893 2 6 0 -0.840053 1.037236 0.401410 3 1 0 -1.251414 -2.387309 0.948125 4 6 0 -1.475734 -1.395155 0.556495 5 6 0 -2.013359 1.187484 -0.470208 6 6 0 -2.827500 0.152527 -0.758499 7 6 0 -2.552770 -1.173575 -0.224156 8 1 0 -2.195699 2.184875 -0.871903 9 1 0 -3.701125 0.265983 -1.397434 10 1 0 -3.245067 -1.972901 -0.487473 11 16 0 2.074897 -0.286504 -0.338032 12 8 0 1.875734 1.113846 -0.487241 13 8 0 1.795035 -1.408807 -1.153518 14 6 0 0.539192 -0.586703 1.684603 15 1 0 1.174945 0.172302 2.120003 16 1 0 0.771046 -1.581995 2.037414 17 6 0 -0.042473 2.097106 0.644592 18 1 0 0.818361 2.075422 1.300444 19 1 0 -0.196066 3.067012 0.190600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481171 0.000000 3 H 2.186967 3.492224 0.000000 4 C 1.469886 2.518863 1.089983 0.000000 5 C 2.521959 1.469333 3.920635 2.830757 0.000000 6 C 2.873138 2.465369 3.442003 2.439631 1.347989 7 C 2.465120 2.865732 2.130944 1.348525 2.434360 8 H 3.493820 2.185446 5.010893 3.921133 1.090594 9 H 3.960006 3.466469 4.306124 3.395525 2.134823 10 H 3.466373 3.954128 2.491451 2.134056 3.391967 11 S 2.916698 3.285726 4.139073 3.825737 4.347867 12 O 3.153420 2.858507 4.908912 4.314720 3.889827 13 O 3.323333 3.917220 3.828214 3.690834 4.659561 14 C 1.352938 2.487183 2.644022 2.446661 3.782389 15 H 2.152066 2.786017 3.716466 3.453633 4.231438 16 H 2.139264 3.483177 2.434219 2.697415 4.659516 17 C 2.482270 1.348553 4.654423 3.775962 2.440201 18 H 2.780091 2.153237 4.931943 4.226256 3.455760 19 H 3.480789 2.139895 5.606891 4.656433 2.696636 6 7 8 9 10 6 C 0.000000 7 C 1.455866 0.000000 8 H 2.131308 3.438934 0.000000 9 H 1.088270 2.183491 2.494923 0.000000 10 H 2.182948 1.089740 4.305353 2.459395 0.000000 11 S 4.939943 4.713296 4.962935 5.898306 5.582856 12 O 4.808131 4.991308 4.227485 5.713902 5.979181 13 O 4.895063 4.452242 5.377715 5.750843 5.115119 14 C 4.224905 3.680762 4.658003 5.310962 4.578217 15 H 4.930084 4.604598 4.935908 6.013086 5.562133 16 H 4.875985 4.040947 5.608476 5.934098 4.759939 17 C 3.675109 4.213510 2.635116 4.572594 5.301239 18 H 4.607502 4.923912 3.716938 5.565822 6.008079 19 H 4.039735 4.869154 2.430146 4.759523 5.929327 11 12 13 14 15 11 S 0.000000 12 O 1.422291 0.000000 13 O 1.415240 2.610406 0.000000 14 C 2.557256 3.065146 3.210596 0.000000 15 H 2.657508 2.859254 3.687866 1.081593 0.000000 16 H 3.003509 3.855098 3.355681 1.081128 1.802085 17 C 3.336226 2.434617 4.347535 2.936458 2.713635 18 H 3.137225 2.288774 4.372148 2.704149 2.102545 19 H 4.084458 2.926889 5.079773 4.015256 3.739200 16 17 18 19 16 H 0.000000 17 C 4.017157 0.000000 18 H 3.731228 1.082427 0.000000 19 H 5.095026 1.081858 1.801129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789207 0.7757435 0.6661503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4461005678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909500994464E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.82D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556956 0.000329767 0.000469916 2 6 -0.000833360 0.000358666 0.000535713 3 1 0.000013541 0.000006305 -0.000012195 4 6 -0.000068246 0.000057838 -0.000019938 5 6 -0.000749774 0.000097034 0.000351371 6 6 -0.000201649 -0.000176162 -0.000163271 7 6 0.000113369 -0.000197689 -0.000353353 8 1 -0.000089412 0.000007496 0.000044779 9 1 0.000000155 -0.000033439 -0.000035815 10 1 0.000045601 -0.000029930 -0.000063310 11 16 0.002221354 -0.000936703 -0.002677234 12 8 0.003028702 -0.000394864 -0.000890396 13 8 0.000438421 -0.000781287 -0.000405940 14 6 -0.001238007 0.000660147 0.001477924 15 1 -0.000085620 0.000058069 0.000061061 16 1 -0.000122858 0.000076493 0.000177157 17 6 -0.001596732 0.000781502 0.001251009 18 1 -0.000099198 0.000056380 0.000026997 19 1 -0.000219332 0.000060380 0.000225526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028702 RMS 0.000793372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007252265 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39221 # 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 -0.555327 -0.313007 0.934802 2 6 0 -0.846497 1.040404 0.405697 3 1 0 -1.250113 -2.386801 0.947025 4 6 0 -1.476391 -1.394731 0.556256 5 6 0 -2.019530 1.188288 -0.467370 6 6 0 -2.829185 0.151207 -0.759765 7 6 0 -2.551731 -1.175254 -0.226954 8 1 0 -2.204374 2.185884 -0.867405 9 1 0 -3.701520 0.262794 -1.400840 10 1 0 -3.240868 -1.976122 -0.493727 11 16 0 2.081452 -0.289280 -0.345754 12 8 0 1.893540 1.111388 -0.492275 13 8 0 1.797618 -1.413334 -1.156024 14 6 0 0.529362 -0.581385 1.695920 15 1 0 1.168067 0.178669 2.124688 16 1 0 0.760584 -1.575178 2.052957 17 6 0 -0.055128 2.102791 0.654232 18 1 0 0.810920 2.079527 1.302954 19 1 0 -0.216041 3.075482 0.209072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482043 0.000000 3 H 2.187121 3.493090 0.000000 4 C 1.470300 2.519786 1.090002 0.000000 5 C 2.522670 1.469736 3.920941 2.831043 0.000000 6 C 2.873583 2.465771 3.442106 2.439650 1.347803 7 C 2.465517 2.866568 2.130795 1.348313 2.434619 8 H 3.494533 2.185576 5.011209 3.921425 1.090593 9 H 3.960467 3.466903 4.306068 3.395411 2.134712 10 H 3.466811 3.954922 2.491492 2.133978 3.392028 11 S 2.931380 3.302366 4.143693 3.833261 4.360740 12 O 3.172129 2.884302 4.918482 4.328567 3.913906 13 O 3.334460 3.930794 3.828723 3.694778 4.670471 14 C 1.351991 2.487541 2.643275 2.446101 3.782647 15 H 2.151201 2.784957 3.717005 3.453799 4.230706 16 H 2.138918 3.483883 2.434074 2.697541 4.660239 17 C 2.482942 1.347850 4.655122 3.776540 2.439915 18 H 2.779637 2.152179 4.931797 4.226088 3.455402 19 H 3.481904 2.139551 5.608067 4.657449 2.696599 6 7 8 9 10 6 C 0.000000 7 C 1.456148 0.000000 8 H 2.131169 3.439197 0.000000 9 H 1.088300 2.183576 2.494849 0.000000 10 H 2.183069 1.089710 4.305374 2.459227 0.000000 11 S 4.947706 4.718628 4.976631 5.904300 5.585197 12 O 4.826763 5.005953 4.253018 5.731519 5.991233 13 O 4.900216 4.453840 5.390139 5.754116 5.112896 14 C 4.224561 3.680117 4.658511 5.310642 4.577606 15 H 4.929387 4.604371 4.935067 6.012429 5.562188 16 H 4.876295 4.040961 5.609374 5.934410 4.760039 17 C 3.674706 4.213680 2.634681 4.572208 5.301348 18 H 4.606907 4.923580 3.716688 5.565351 6.007773 19 H 4.039623 4.869735 2.429744 4.759369 5.929773 11 12 13 14 15 11 S 0.000000 12 O 1.420792 0.000000 13 O 1.414425 2.612276 0.000000 14 C 2.581228 3.084584 3.230201 0.000000 15 H 2.675131 2.871370 3.700524 1.081420 0.000000 16 H 3.025234 3.870327 3.376269 1.081002 1.801991 17 C 3.359605 2.468737 4.367245 2.937949 2.713059 18 H 3.153369 2.309157 4.384087 2.704468 2.101442 19 H 4.111925 2.966460 5.105661 4.017340 3.738564 16 17 18 19 16 H 0.000000 17 C 4.018616 0.000000 18 H 3.731207 1.082321 0.000000 19 H 5.097288 1.081752 1.800876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712138 0.7714584 0.6632471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0383037911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947820383294E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543995 0.000326788 0.000446745 2 6 -0.000812881 0.000338317 0.000512427 3 1 0.000014063 0.000007506 -0.000011226 4 6 -0.000061178 0.000066098 -0.000017386 5 6 -0.000748871 0.000095150 0.000365113 6 6 -0.000206723 -0.000165346 -0.000139241 7 6 0.000123534 -0.000189851 -0.000351208 8 1 -0.000090490 0.000007453 0.000048834 9 1 -0.000002091 -0.000031287 -0.000031060 10 1 0.000047767 -0.000028588 -0.000062968 11 16 0.002080746 -0.000913848 -0.002396171 12 8 0.002813855 -0.000386649 -0.000772865 13 8 0.000409223 -0.000699519 -0.000412597 14 6 -0.001107839 0.000647249 0.001291593 15 1 -0.000081498 0.000059468 0.000059513 16 1 -0.000106766 0.000073226 0.000153598 17 6 -0.001442000 0.000689273 0.001094151 18 1 -0.000093518 0.000052639 0.000031939 19 1 -0.000191337 0.000051921 0.000190807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813855 RMS 0.000728398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006580627 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65802 # 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 -0.559790 -0.310232 0.938815 2 6 0 -0.853367 1.043639 0.410154 3 1 0 -1.248631 -2.386166 0.945891 4 6 0 -1.477008 -1.394205 0.556021 5 6 0 -2.026201 1.189173 -0.464154 6 6 0 -2.831091 0.149828 -0.760931 7 6 0 -2.550545 -1.176994 -0.229981 8 1 0 -2.213914 2.187042 -0.862155 9 1 0 -3.702193 0.259524 -1.404051 10 1 0 -3.236185 -1.979568 -0.500498 11 16 0 2.088155 -0.292264 -0.353266 12 8 0 1.911596 1.108805 -0.497045 13 8 0 1.800243 -1.417735 -1.158801 14 6 0 0.519797 -0.575726 1.706713 15 1 0 1.160777 0.185471 2.129641 16 1 0 0.750680 -1.568061 2.067647 17 6 0 -0.067591 2.108311 0.663414 18 1 0 0.802952 2.083825 1.305903 19 1 0 -0.235154 3.083369 0.226197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482780 0.000000 3 H 2.187249 3.493825 0.000000 4 C 1.470652 2.520573 1.090019 0.000000 5 C 2.523271 1.470080 3.921210 2.831291 0.000000 6 C 2.873952 2.466117 3.442192 2.439660 1.347651 7 C 2.465860 2.867298 2.130669 1.348133 2.434855 8 H 3.495139 2.185687 5.011490 3.921681 1.090589 9 H 3.960851 3.467274 4.306027 3.395313 2.134620 10 H 3.467188 3.955615 2.491532 2.133913 3.392094 11 S 2.946423 3.319638 4.148057 3.840763 4.374342 12 O 3.191097 2.910717 4.927871 4.342423 3.938753 13 O 3.346089 3.944823 3.829259 3.698857 4.681899 14 C 1.351171 2.487768 2.642704 2.445655 3.782808 15 H 2.150381 2.783858 3.717503 3.453920 4.229896 16 H 2.138627 3.484426 2.434107 2.697746 4.660839 17 C 2.483436 1.347260 4.655639 3.776984 2.439750 18 H 2.779087 2.151219 4.931473 4.225782 3.455085 19 H 3.482777 2.139281 5.609002 4.658289 2.696741 6 7 8 9 10 6 C 0.000000 7 C 1.456389 0.000000 8 H 2.131055 3.439433 0.000000 9 H 1.088327 2.183647 2.494785 0.000000 10 H 2.183176 1.089682 4.305401 2.459086 0.000000 11 S 4.955867 4.723926 4.991365 5.910732 5.587241 12 O 4.845859 5.020647 4.279688 5.749658 6.003141 13 O 4.905590 4.455336 5.403321 5.757617 5.110247 14 C 4.224233 3.679580 4.658878 5.310339 4.577112 15 H 4.928660 4.604132 4.934133 6.011734 5.562220 16 H 4.876585 4.041054 5.610112 5.934714 4.760231 17 C 3.674418 4.213840 2.634438 4.571954 5.301456 18 H 4.606345 4.923192 3.716532 5.564913 6.007402 19 H 4.039675 4.870300 2.429692 4.759430 5.930228 11 12 13 14 15 11 S 0.000000 12 O 1.419450 0.000000 13 O 1.413671 2.614139 0.000000 14 C 2.604536 3.103433 3.249568 0.000000 15 H 2.693155 2.883705 3.713898 1.081269 0.000000 16 H 3.045868 3.884711 3.396196 1.080884 1.801914 17 C 3.382844 2.502570 4.386602 2.938971 2.712199 18 H 3.170234 2.330316 4.396621 2.704447 2.100079 19 H 4.138652 3.005082 5.130399 4.018812 3.737584 16 17 18 19 16 H 0.000000 17 C 4.019596 0.000000 18 H 3.730852 1.082237 0.000000 19 H 5.098883 1.081653 1.800699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638156 0.7671316 0.6602744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6330409685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982822273278E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522032 0.000318565 0.000416656 2 6 -0.000782831 0.000317250 0.000482644 3 1 0.000014682 0.000008354 -0.000010799 4 6 -0.000051671 0.000071190 -0.000018585 5 6 -0.000739033 0.000091717 0.000370619 6 6 -0.000210589 -0.000152768 -0.000112932 7 6 0.000129141 -0.000179433 -0.000341198 8 1 -0.000090253 0.000006889 0.000051423 9 1 -0.000004392 -0.000028971 -0.000026014 10 1 0.000048805 -0.000026574 -0.000061134 11 16 0.001936207 -0.000885589 -0.002113917 12 8 0.002599000 -0.000380294 -0.000666388 13 8 0.000377812 -0.000615803 -0.000416331 14 6 -0.000983261 0.000622281 0.001118329 15 1 -0.000076566 0.000059167 0.000056902 16 1 -0.000091550 0.000068712 0.000131365 17 6 -0.001299045 0.000610846 0.000945892 18 1 -0.000087489 0.000049354 0.000033764 19 1 -0.000166936 0.000045107 0.000159704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599000 RMS 0.000664509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006080097 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92384 # 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 -0.564483 -0.307250 0.942882 2 6 0 -0.860625 1.046947 0.414737 3 1 0 -1.246925 -2.385420 0.944657 4 6 0 -1.477557 -1.393586 0.555752 5 6 0 -2.033366 1.190130 -0.460580 6 6 0 -2.833242 0.148404 -0.761954 7 6 0 -2.549226 -1.178782 -0.233194 8 1 0 -2.224309 2.188331 -0.856192 9 1 0 -3.703200 0.256187 -1.406986 10 1 0 -3.231066 -1.983205 -0.507694 11 16 0 2.094999 -0.295462 -0.360509 12 8 0 1.929893 1.106062 -0.501557 13 8 0 1.802899 -1.421967 -1.161867 14 6 0 0.510511 -0.569782 1.716967 15 1 0 1.153140 0.192645 2.134810 16 1 0 0.741372 -1.560717 2.081414 17 6 0 -0.079911 2.113725 0.672106 18 1 0 0.794532 2.088357 1.309127 19 1 0 -0.253546 3.090776 0.241993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483404 0.000000 3 H 2.187354 3.494451 0.000000 4 C 1.470952 2.521248 1.090033 0.000000 5 C 2.523782 1.470375 3.921446 2.831509 0.000000 6 C 2.874257 2.466414 3.442265 2.439664 1.347524 7 C 2.466156 2.867936 2.130562 1.347980 2.435069 8 H 3.495657 2.185784 5.011740 3.921907 1.090584 9 H 3.961172 3.467594 4.305996 3.395229 2.134544 10 H 3.467515 3.956222 2.491569 2.133861 3.392162 11 S 2.961724 3.337482 4.152089 3.848190 4.388667 12 O 3.210260 2.937701 4.937019 4.356244 3.964363 13 O 3.358133 3.959240 3.829767 3.703027 4.693803 14 C 1.350460 2.487897 2.642269 2.445300 3.782898 15 H 2.149608 2.782757 3.717955 3.454001 4.229048 16 H 2.138385 3.484842 2.434270 2.698004 4.661338 17 C 2.483798 1.346762 4.656019 3.777325 2.439670 18 H 2.778487 2.150352 4.931030 4.225386 3.454806 19 H 3.483462 2.139070 5.609747 4.658986 2.697002 6 7 8 9 10 6 C 0.000000 7 C 1.456597 0.000000 8 H 2.130958 3.439644 0.000000 9 H 1.088352 2.183708 2.494729 0.000000 10 H 2.183271 1.089657 4.305430 2.458967 0.000000 11 S 4.964447 4.729196 5.007131 5.917647 5.589017 12 O 4.865426 5.035379 4.307490 5.768347 6.014907 13 O 4.911191 4.456743 5.417204 5.761372 5.107224 14 C 4.223923 3.679130 4.659139 5.310054 4.576711 15 H 4.927925 4.603886 4.933156 6.011023 5.562231 16 H 4.876853 4.041202 5.610718 5.935006 4.760487 17 C 3.674214 4.213987 2.634332 4.571793 5.301561 18 H 4.605816 4.922770 3.716451 5.564504 6.006987 19 H 4.039838 4.870839 2.429882 4.759636 5.930678 11 12 13 14 15 11 S 0.000000 12 O 1.418247 0.000000 13 O 1.412979 2.615925 0.000000 14 C 2.627119 3.121689 3.268664 0.000000 15 H 2.711450 2.896223 3.727900 1.081138 0.000000 16 H 3.065317 3.898209 3.415401 1.080774 1.801856 17 C 3.405982 2.536175 4.405627 2.939650 2.711175 18 H 3.187709 2.352133 4.409647 2.704200 2.098589 19 H 4.164766 3.042920 5.154089 4.019827 3.736400 16 17 18 19 16 H 0.000000 17 C 4.020222 0.000000 18 H 3.730281 1.082169 0.000000 19 H 5.099973 1.081561 1.800580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567423 0.7627728 0.6572326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2308244546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101465541190E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493026 0.000306408 0.000381208 2 6 -0.000745703 0.000296166 0.000448056 3 1 0.000015457 0.000008914 -0.000010949 4 6 -0.000040033 0.000073667 -0.000023392 5 6 -0.000721930 0.000086897 0.000368817 6 6 -0.000213918 -0.000139337 -0.000085324 7 6 0.000130092 -0.000167080 -0.000324656 8 1 -0.000088864 0.000005871 0.000052653 9 1 -0.000006726 -0.000026612 -0.000020867 10 1 0.000048763 -0.000024090 -0.000058059 11 16 0.001792931 -0.000853338 -0.001842571 12 8 0.002391243 -0.000374557 -0.000570950 13 8 0.000345974 -0.000534698 -0.000416668 14 6 -0.000867721 0.000589657 0.000961413 15 1 -0.000071252 0.000057632 0.000053616 16 1 -0.000077737 0.000063572 0.000111172 17 6 -0.001169961 0.000544855 0.000810350 18 1 -0.000081432 0.000046506 0.000033358 19 1 -0.000146157 0.000039568 0.000132794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391243 RMS 0.000603693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005749238 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18965 # 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 -0.569348 -0.304084 0.946941 2 6 0 -0.868231 1.050329 0.419398 3 1 0 -1.244938 -2.384581 0.943243 4 6 0 -1.478006 -1.392886 0.555401 5 6 0 -2.041015 1.191152 -0.456674 6 6 0 -2.835668 0.146949 -0.762788 7 6 0 -2.547800 -1.180604 -0.236542 8 1 0 -2.235532 2.189726 -0.849575 9 1 0 -3.704600 0.252802 -1.409559 10 1 0 -3.225578 -1.986995 -0.515206 11 16 0 2.101975 -0.298878 -0.367434 12 8 0 1.948427 1.103136 -0.505808 13 8 0 1.805573 -1.425996 -1.165231 14 6 0 0.501514 -0.563601 1.726670 15 1 0 1.145215 0.200140 2.140148 16 1 0 0.732671 -1.553208 2.094224 17 6 0 -0.092134 2.119084 0.680291 18 1 0 0.785719 2.093157 1.312490 19 1 0 -0.271365 3.097799 0.256518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483936 0.000000 3 H 2.187442 3.494986 0.000000 4 C 1.471208 2.521828 1.090047 0.000000 5 C 2.524216 1.470631 3.921654 2.831700 0.000000 6 C 2.874510 2.466671 3.442326 2.439663 1.347419 7 C 2.466412 2.868496 2.130470 1.347849 2.435265 8 H 3.496102 2.185871 5.011962 3.922106 1.090578 9 H 3.961442 3.467870 4.305973 3.395155 2.134480 10 H 3.467798 3.956754 2.491603 2.133817 3.392231 11 S 2.977176 3.355828 4.155702 3.855482 4.403694 12 O 3.229542 2.965191 4.945857 4.369981 3.990716 13 O 3.370490 3.973972 3.830165 3.707231 4.706140 14 C 1.349842 2.487957 2.641935 2.445012 3.782936 15 H 2.148886 2.781684 3.718359 3.454047 4.228197 16 H 2.138183 3.485160 2.434517 2.698291 4.661752 17 C 2.484065 1.346339 4.656297 3.777588 2.439648 18 H 2.777876 2.149571 4.930522 4.224941 3.454559 19 H 3.484004 2.138905 5.610341 4.659567 2.697334 6 7 8 9 10 6 C 0.000000 7 C 1.456777 0.000000 8 H 2.130877 3.439833 0.000000 9 H 1.088376 2.183760 2.494678 0.000000 10 H 2.183356 1.089634 4.305461 2.458865 0.000000 11 S 4.973468 4.734447 5.023901 5.925090 5.590563 12 O 4.885478 5.050152 4.336400 5.787621 6.026552 13 O 4.917035 4.458087 5.431723 5.765420 5.103894 14 C 4.223631 3.678751 4.659321 5.309787 4.576382 15 H 4.927199 4.603636 4.932175 6.010316 5.562220 16 H 4.877099 4.041385 5.611216 5.935280 4.760781 17 C 3.674067 4.214121 2.634318 4.571695 5.301657 18 H 4.605317 4.922332 3.716424 5.564119 6.006548 19 H 4.040068 4.871344 2.430224 4.759929 5.931110 11 12 13 14 15 11 S 0.000000 12 O 1.417169 0.000000 13 O 1.412349 2.617585 0.000000 14 C 2.648930 3.139352 3.287460 0.000000 15 H 2.729903 2.908889 3.742448 1.081025 0.000000 16 H 3.083520 3.910805 3.433853 1.080673 1.801813 17 C 3.429050 2.569606 4.424346 2.940090 2.710086 18 H 3.205699 2.374499 4.423081 2.703827 2.097086 19 H 4.190403 3.080146 5.176849 4.020515 3.735129 16 17 18 19 16 H 0.000000 17 C 4.020603 0.000000 18 H 3.729598 1.082116 0.000000 19 H 5.100698 1.081476 1.800502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500105 0.7583920 0.6541231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8321689728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104353220088E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459038 0.000291523 0.000342186 2 6 -0.000703843 0.000275500 0.000410304 3 1 0.000016389 0.000009259 -0.000011627 4 6 -0.000026792 0.000074036 -0.000031203 5 6 -0.000699090 0.000081027 0.000360873 6 6 -0.000217134 -0.000125809 -0.000057341 7 6 0.000126758 -0.000153439 -0.000303208 8 1 -0.000086510 0.000004503 0.000052708 9 1 -0.000009088 -0.000024301 -0.000015753 10 1 0.000047738 -0.000021332 -0.000054043 11 16 0.001654161 -0.000818011 -0.001590294 12 8 0.002194887 -0.000368512 -0.000485686 13 8 0.000315053 -0.000459252 -0.000413207 14 6 -0.000762915 0.000553068 0.000821892 15 1 -0.000065883 0.000055277 0.000049940 16 1 -0.000065538 0.000058296 0.000093313 17 6 -0.001054928 0.000489209 0.000689544 18 1 -0.000075552 0.000043981 0.000031511 19 1 -0.000128675 0.000034977 0.000110091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194887 RMS 0.000547094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45547 # 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 -0.574326 -0.300752 0.950925 2 6 0 -0.876137 1.053780 0.424080 3 1 0 -1.242607 -2.383669 0.941556 4 6 0 -1.478320 -1.392114 0.554920 5 6 0 -2.049130 1.192225 -0.452467 6 6 0 -2.838401 0.145476 -0.763383 7 6 0 -2.546299 -1.182442 -0.239969 8 1 0 -2.247539 2.191198 -0.842378 9 1 0 -3.706460 0.249386 -1.411678 10 1 0 -3.219799 -1.990896 -0.522915 11 16 0 2.109071 -0.302510 -0.374004 12 8 0 1.967191 1.100012 -0.509787 13 8 0 1.808257 -1.429801 -1.168893 14 6 0 0.492810 -0.557221 1.735820 15 1 0 1.137051 0.207913 2.145611 16 1 0 0.724578 -1.545578 2.106071 17 6 0 -0.104299 2.124429 0.687965 18 1 0 0.776563 2.098250 1.315881 19 1 0 -0.288752 3.104524 0.269860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484390 0.000000 3 H 2.187517 3.495446 0.000000 4 C 1.471427 2.522329 1.090059 0.000000 5 C 2.524587 1.470855 3.921836 2.831866 0.000000 6 C 2.874719 2.466894 3.442376 2.439658 1.347331 7 C 2.466634 2.868988 2.130390 1.347735 2.435442 8 H 3.496483 2.185950 5.012158 3.922279 1.090571 9 H 3.961667 3.468110 4.305956 3.395090 2.134426 10 H 3.468042 3.957222 2.491633 2.133780 3.392298 11 S 2.992667 3.374600 4.158806 3.862579 4.419392 12 O 3.248865 2.993118 4.954315 4.383587 4.017788 13 O 3.383057 3.988948 3.830357 3.711407 4.718869 14 C 1.349302 2.487972 2.641673 2.444775 3.782938 15 H 2.148214 2.780663 3.718712 3.454063 4.227366 16 H 2.138014 3.485405 2.434812 2.698588 4.662096 17 C 2.484266 1.345978 4.656501 3.777792 2.439663 18 H 2.777283 2.148870 4.929986 4.224476 3.454342 19 H 3.484438 2.138774 5.610818 4.660052 2.697698 6 7 8 9 10 6 C 0.000000 7 C 1.456933 0.000000 8 H 2.130807 3.440001 0.000000 9 H 1.088398 2.183806 2.494632 0.000000 10 H 2.183432 1.089613 4.305492 2.458780 0.000000 11 S 4.982950 4.739696 5.041627 5.933107 5.591930 12 O 4.906033 5.064977 4.366378 5.807520 6.038108 13 O 4.923147 4.459400 5.446809 5.769811 5.100340 14 C 4.223360 3.678427 4.659445 5.309541 4.576109 15 H 4.926496 4.603384 4.931221 6.009627 5.562188 16 H 4.877320 4.041585 5.611624 5.935533 4.761091 17 C 3.673960 4.214241 2.634366 4.571636 5.301742 18 H 4.604848 4.921892 3.716438 5.563755 6.006096 19 H 4.040330 4.871809 2.430655 4.760264 5.931512 11 12 13 14 15 11 S 0.000000 12 O 1.416204 0.000000 13 O 1.411780 2.619090 0.000000 14 C 2.669932 3.156417 3.305927 0.000000 15 H 2.748420 2.921662 3.757467 1.080928 0.000000 16 H 3.100453 3.922492 3.451543 1.080579 1.801785 17 C 3.452074 2.602904 4.442785 2.940372 2.709006 18 H 3.224117 2.397318 4.436849 2.703403 2.095656 19 H 4.215684 3.116920 5.198803 4.020977 3.733859 16 17 18 19 16 H 0.000000 17 C 4.020822 0.000000 18 H 3.728885 1.082073 0.000000 19 H 5.101172 1.081397 1.800456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436364 0.7539982 0.6509475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4376054873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106969474074E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422147 0.000274893 0.000301437 2 6 -0.000659303 0.000255531 0.000371018 3 1 0.000017425 0.000009476 -0.000012724 4 6 -0.000012582 0.000072804 -0.000041124 5 6 -0.000671938 0.000074508 0.000348113 6 6 -0.000220396 -0.000112792 -0.000029846 7 6 0.000119779 -0.000139121 -0.000278551 8 1 -0.000083383 0.000002921 0.000051795 9 1 -0.000011425 -0.000022108 -0.000010809 10 1 0.000045891 -0.000018486 -0.000049438 11 16 0.001521846 -0.000780308 -0.001361897 12 8 0.002012148 -0.000361638 -0.000409482 13 8 0.000285994 -0.000391093 -0.000405767 14 6 -0.000669278 0.000515238 0.000699395 15 1 -0.000060678 0.000052433 0.000046071 16 1 -0.000054972 0.000053214 0.000077830 17 6 -0.000953008 0.000441795 0.000583861 18 1 -0.000069976 0.000041659 0.000028847 19 1 -0.000113997 0.000031075 0.000091271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012148 RMS 0.000495246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005561095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72129 # 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 -0.579359 -0.297277 0.954766 2 6 0 -0.884300 1.057296 0.428729 3 1 0 -1.239872 -2.382703 0.939506 4 6 0 -1.478466 -1.391283 0.554259 5 6 0 -2.057688 1.193337 -0.447998 6 6 0 -2.841476 0.143999 -0.763693 7 6 0 -2.544760 -1.184282 -0.243421 8 1 0 -2.260279 2.192718 -0.834680 9 1 0 -3.708846 0.245955 -1.413252 10 1 0 -3.213814 -1.994869 -0.530701 11 16 0 2.116272 -0.306352 -0.380196 12 8 0 1.986175 1.096682 -0.513474 13 8 0 1.810946 -1.433369 -1.172841 14 6 0 0.484403 -0.550672 1.744414 15 1 0 1.128687 0.215934 2.151156 16 1 0 0.717081 -1.537856 2.116968 17 6 0 -0.116435 2.129787 0.695131 18 1 0 0.767107 2.103644 1.319212 19 1 0 -0.305826 3.111019 0.282116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484780 0.000000 3 H 2.187582 3.495843 0.000000 4 C 1.471615 2.522763 1.090071 0.000000 5 C 2.524902 1.471052 3.921995 2.832010 0.000000 6 C 2.874892 2.467087 3.442418 2.439649 1.347256 7 C 2.466826 2.869422 2.130319 1.347637 2.435603 8 H 3.496810 2.186024 5.012328 3.922428 1.090563 9 H 3.961857 3.468318 4.305943 3.395032 2.134380 10 H 3.468254 3.957632 2.491659 2.133749 3.392363 11 S 3.008094 3.393719 4.161316 3.869422 4.435719 12 O 3.268151 3.021411 4.962323 4.397018 4.045547 13 O 3.395729 4.004097 3.830240 3.715492 4.731946 14 C 1.348829 2.487958 2.641465 2.444576 3.782917 15 H 2.147592 2.779705 3.719016 3.454052 4.226571 16 H 2.137874 3.485597 2.435128 2.698883 4.662382 17 C 2.484421 1.345669 4.656651 3.777951 2.439702 18 H 2.776727 2.148244 4.929448 4.224011 3.454150 19 H 3.484789 2.138669 5.611201 4.660458 2.698071 6 7 8 9 10 6 C 0.000000 7 C 1.457070 0.000000 8 H 2.130746 3.440151 0.000000 9 H 1.088418 2.183845 2.494590 0.000000 10 H 2.183501 1.089594 4.305522 2.458708 0.000000 11 S 4.992910 4.744964 5.060247 5.941738 5.593170 12 O 4.927112 5.079872 4.397367 5.828088 6.049617 13 O 4.929556 4.460722 5.462393 5.774603 5.096650 14 C 4.223107 3.678148 4.659527 5.309313 4.575877 15 H 4.925821 4.603131 4.930312 6.008963 5.562132 16 H 4.877517 4.041789 5.611958 5.935762 4.761401 17 C 3.673877 4.214344 2.634454 4.571600 5.301812 18 H 4.604408 4.921457 3.716483 5.563410 6.005641 19 H 4.040599 4.872229 2.431131 4.760611 5.931876 11 12 13 14 15 11 S 0.000000 12 O 1.415342 0.000000 13 O 1.411268 2.620426 0.000000 14 C 2.690104 3.172878 3.324041 0.000000 15 H 2.766921 2.934494 3.772882 1.080845 0.000000 16 H 3.116114 3.933270 3.468473 1.080494 1.801768 17 C 3.475066 2.636095 4.460964 2.940555 2.707983 18 H 3.242887 2.420504 4.450887 2.702983 2.094355 19 H 4.240712 3.153377 5.220066 4.021288 3.732647 16 17 18 19 16 H 0.000000 17 C 4.020942 0.000000 18 H 3.728195 1.082038 0.000000 19 H 5.101476 1.081326 1.800432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376360 0.7496003 0.6477086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0476783698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109339233848E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384175 0.000257369 0.000260672 2 6 -0.000613806 0.000236420 0.000331663 3 1 0.000018484 0.000009642 -0.000014103 4 6 0.000001815 0.000070436 -0.000052096 5 6 -0.000641765 0.000067751 0.000331966 6 6 -0.000223576 -0.000100735 -0.000003669 7 6 0.000110034 -0.000124668 -0.000252334 8 1 -0.000079686 0.000001252 0.000050164 9 1 -0.000013670 -0.000020086 -0.000006144 10 1 0.000043404 -0.000015694 -0.000044561 11 16 0.001397140 -0.000740722 -0.001159410 12 8 0.001843746 -0.000353707 -0.000341280 13 8 0.000259337 -0.000330906 -0.000394523 14 6 -0.000586477 0.000477947 0.000592761 15 1 -0.000055773 0.000049326 0.000042143 16 1 -0.000045931 0.000048506 0.000064574 17 6 -0.000862738 0.000400749 0.000492557 18 1 -0.000064742 0.000039441 0.000025787 19 1 -0.000101620 0.000027679 0.000075834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843746 RMS 0.000448257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005673075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98710 # 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 -0.584395 -0.293677 0.958405 2 6 0 -0.892675 1.060867 0.433292 3 1 0 -1.236678 -2.381697 0.937006 4 6 0 -1.478417 -1.390402 0.553373 5 6 0 -2.066661 1.194475 -0.443302 6 6 0 -2.844922 0.142527 -0.763675 7 6 0 -2.543218 -1.186107 -0.246847 8 1 0 -2.273693 2.194256 -0.826560 9 1 0 -3.711819 0.242524 -1.414202 10 1 0 -3.207704 -1.998879 -0.538454 11 16 0 2.123563 -0.310394 -0.385999 12 8 0 2.005370 1.093146 -0.516846 13 8 0 1.813638 -1.436699 -1.177057 14 6 0 0.476293 -0.543977 1.752453 15 1 0 1.120160 0.224178 2.156742 16 1 0 0.710165 -1.530061 2.126940 17 6 0 -0.128561 2.135177 0.701799 18 1 0 0.757391 2.109337 1.322417 19 1 0 -0.322684 3.117339 0.293390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485115 0.000000 3 H 2.187638 3.496186 0.000000 4 C 1.471778 2.523139 1.090082 0.000000 5 C 2.525172 1.471228 3.922134 2.832134 0.000000 6 C 2.875033 2.467255 3.442451 2.439636 1.347192 7 C 2.466992 2.869803 2.130256 1.347550 2.435749 8 H 3.497090 2.186094 5.012476 3.922557 1.090555 9 H 3.962015 3.468501 4.305931 3.394980 2.134340 10 H 3.468437 3.957992 2.491681 2.133722 3.392425 11 S 3.023365 3.413105 4.163155 3.875963 4.452628 12 O 3.287328 3.049995 4.969819 4.410232 4.073955 13 O 3.408409 4.019351 3.829714 3.719429 4.745334 14 C 1.348414 2.487927 2.641295 2.444405 3.782879 15 H 2.147019 2.778818 3.719278 3.454020 4.225817 16 H 2.137757 3.485749 2.435452 2.699168 4.662618 17 C 2.484545 1.345403 4.656759 3.778074 2.439755 18 H 2.776215 2.147685 4.928919 4.223557 3.453984 19 H 3.485078 2.138584 5.611508 4.660798 2.698439 6 7 8 9 10 6 C 0.000000 7 C 1.457190 0.000000 8 H 2.130692 3.440285 0.000000 9 H 1.088437 2.183880 2.494552 0.000000 10 H 2.183565 1.089576 4.305550 2.458649 0.000000 11 S 5.003361 4.750272 5.079687 5.951018 5.594340 12 O 4.948731 5.094855 4.429305 5.849364 6.061125 13 O 4.936296 4.462094 5.478408 5.779853 5.092910 14 C 4.222873 3.677904 4.659576 5.309103 4.575678 15 H 4.925177 4.602877 4.929455 6.008327 5.562056 16 H 4.877689 4.041989 5.612228 5.935966 4.761703 17 C 3.673811 4.214430 2.634570 4.571579 5.301865 18 H 4.603996 4.921032 3.716555 5.563085 6.005186 19 H 4.040863 4.872604 2.431626 4.760952 5.932200 11 12 13 14 15 11 S 0.000000 12 O 1.414573 0.000000 13 O 1.410812 2.621594 0.000000 14 C 2.709434 3.188725 3.341776 0.000000 15 H 2.785339 2.947333 3.788619 1.080776 0.000000 16 H 3.130518 3.943143 3.484647 1.080415 1.801759 17 C 3.498026 2.669193 4.478899 2.940678 2.707043 18 H 3.261933 2.443969 4.465131 2.702596 2.093209 19 H 4.265565 3.189620 5.240739 4.021501 3.731522 16 17 18 19 16 H 0.000000 17 C 4.021002 0.000000 18 H 3.727560 1.082010 0.000000 19 H 5.101667 1.081260 1.800424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320240 0.7452061 0.6444094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629344378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111486721106E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346624 0.000239591 0.000221355 2 6 -0.000568704 0.000218294 0.000293486 3 1 0.000019453 0.000009833 -0.000015601 4 6 0.000015615 0.000067358 -0.000063117 5 6 -0.000609755 0.000061096 0.000313820 6 6 -0.000226367 -0.000089915 0.000020459 7 6 0.000098481 -0.000110535 -0.000225955 8 1 -0.000075612 -0.000000397 0.000048059 9 1 -0.000015733 -0.000018265 -0.000001851 10 1 0.000040478 -0.000013057 -0.000039688 11 16 0.001280670 -0.000699786 -0.000982844 12 8 0.001689375 -0.000344705 -0.000280225 13 8 0.000235324 -0.000278557 -0.000379883 14 6 -0.000513723 0.000442170 0.000500431 15 1 -0.000051226 0.000046099 0.000038244 16 1 -0.000038259 0.000044249 0.000053321 17 6 -0.000782474 0.000364608 0.000414187 18 1 -0.000059840 0.000037258 0.000022575 19 1 -0.000091079 0.000024660 0.000063226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689375 RMS 0.000405961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005893782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.25292 # 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 -0.589390 -0.289972 0.961787 2 6 0 -0.901221 1.064483 0.437724 3 1 0 -1.232984 -2.380665 0.933988 4 6 0 -1.478150 -1.389478 0.552226 5 6 0 -2.076024 1.195629 -0.438411 6 6 0 -2.848765 0.141068 -0.763295 7 6 0 -2.541709 -1.187905 -0.250205 8 1 0 -2.287723 2.195789 -0.818087 9 1 0 -3.715430 0.239106 -1.414460 10 1 0 -3.201548 -2.002894 -0.546085 11 16 0 2.130929 -0.314623 -0.391410 12 8 0 2.024762 1.089407 -0.519876 13 8 0 1.816332 -1.439793 -1.181514 14 6 0 0.468481 -0.537155 1.759939 15 1 0 1.111501 0.232624 2.162325 16 1 0 0.703811 -1.522207 2.136019 17 6 0 -0.140688 2.140606 0.707979 18 1 0 0.747459 2.115311 1.325434 19 1 0 -0.339397 3.123523 0.303773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485405 0.000000 3 H 2.187689 3.496483 0.000000 4 C 1.471919 2.523466 1.090092 0.000000 5 C 2.525400 1.471385 3.922254 2.832242 0.000000 6 C 2.875148 2.467401 3.442478 2.439621 1.347137 7 C 2.467136 2.870139 2.130200 1.347474 2.435881 8 H 3.497327 2.186162 5.012602 3.922666 1.090546 9 H 3.962146 3.468660 4.305920 3.394932 2.134306 10 H 3.468595 3.958306 2.491701 2.133699 3.392484 11 S 3.038402 3.432686 4.164268 3.882166 4.470069 12 O 3.306328 3.078798 4.976749 4.423196 4.102970 13 O 3.421012 4.034653 3.828697 3.723170 4.759000 14 C 1.348049 2.487887 2.641156 2.444257 3.782828 15 H 2.146492 2.778001 3.719503 3.453972 4.225106 16 H 2.137660 3.485871 2.435776 2.699438 4.662810 17 C 2.484645 1.345172 4.656832 3.778168 2.439819 18 H 2.775750 2.147187 4.928406 4.223118 3.453841 19 H 3.485316 2.138513 5.611752 4.661080 2.698794 6 7 8 9 10 6 C 0.000000 7 C 1.457296 0.000000 8 H 2.130645 3.440405 0.000000 9 H 1.088456 2.183911 2.494518 0.000000 10 H 2.183623 1.089560 4.305578 2.458600 0.000000 11 S 5.014310 4.755640 5.099873 5.960969 5.595489 12 O 4.970902 5.109944 4.462122 5.871379 6.072671 13 O 4.943395 4.463553 5.494798 5.785616 5.089202 14 C 4.222655 3.677689 4.659599 5.308907 4.575505 15 H 4.924565 4.602624 4.928651 6.007720 5.561962 16 H 4.877837 4.042181 5.612442 5.936144 4.761992 17 C 3.673755 4.214499 2.634707 4.571567 5.301899 18 H 4.603612 4.920620 3.716650 5.562782 6.004736 19 H 4.041114 4.872934 2.432126 4.761280 5.932481 11 12 13 14 15 11 S 0.000000 12 O 1.413887 0.000000 13 O 1.410405 2.622606 0.000000 14 C 2.727922 3.203946 3.359107 0.000000 15 H 2.803618 2.960122 3.804605 1.080717 0.000000 16 H 3.143696 3.952116 3.500074 1.080344 1.801758 17 C 3.520944 2.702187 4.496595 2.940767 2.706196 18 H 3.281177 2.467621 4.479514 2.702258 2.092229 19 H 4.290296 3.225720 5.260903 4.021648 3.730499 16 17 18 19 16 H 0.000000 17 C 4.021029 0.000000 18 H 3.726994 1.081987 0.000000 19 H 5.101785 1.081201 1.800427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268128 0.7408228 0.6410538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2839061092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113434588943E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310650 0.000222041 0.000184588 2 6 -0.000524997 0.000201185 0.000257437 3 1 0.000020231 0.000010107 -0.000017080 4 6 0.000028119 0.000063921 -0.000073357 5 6 -0.000576930 0.000054787 0.000294905 6 6 -0.000228369 -0.000080448 0.000041974 7 6 0.000086037 -0.000097053 -0.000200504 8 1 -0.000071336 -0.000001957 0.000045702 9 1 -0.000017528 -0.000016658 0.000002010 10 1 0.000037304 -0.000010636 -0.000035022 11 16 0.001172720 -0.000657998 -0.000830776 12 8 0.001548093 -0.000334746 -0.000225647 13 8 0.000213963 -0.000233464 -0.000362480 14 6 -0.000450010 0.000408346 0.000420765 15 1 -0.000047054 0.000042834 0.000034437 16 1 -0.000031775 0.000040442 0.000043805 17 6 -0.000710603 0.000332288 0.000346989 18 1 -0.000055234 0.000035078 0.000019342 19 1 -0.000081980 0.000021931 0.000052914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548093 RMS 0.000368025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006215404 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51873 # 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 -0.594309 -0.286180 0.964873 2 6 0 -0.909904 1.068135 0.441990 3 1 0 -1.228766 -2.379613 0.930405 4 6 0 -1.477654 -1.388517 0.550792 5 6 0 -2.085751 1.196788 -0.433350 6 6 0 -2.853022 0.139628 -0.762527 7 6 0 -2.540264 -1.189666 -0.253463 8 1 0 -2.302318 2.197299 -0.809312 9 1 0 -3.719714 0.235709 -1.413978 10 1 0 -3.195412 -2.006888 -0.553523 11 16 0 2.138356 -0.319020 -0.396438 12 8 0 2.044331 1.085474 -0.522536 13 8 0 1.819031 -1.442658 -1.186182 14 6 0 0.460963 -0.530224 1.766875 15 1 0 1.102743 0.241250 2.167863 16 1 0 0.697998 -1.514304 2.144236 17 6 0 -0.152812 2.146072 0.713674 18 1 0 0.737360 2.121540 1.328206 19 1 0 -0.356008 3.129598 0.313343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485657 0.000000 3 H 2.187735 3.496740 0.000000 4 C 1.472042 2.523751 1.090102 0.000000 5 C 2.525594 1.471526 3.922359 2.832335 0.000000 6 C 2.875240 2.467528 3.442499 2.439604 1.347089 7 C 2.467259 2.870434 2.130151 1.347407 2.436002 8 H 3.497527 2.186227 5.012710 3.922758 1.090537 9 H 3.962253 3.468801 4.305910 3.394887 2.134277 10 H 3.468731 3.958580 2.491718 2.133679 3.392541 11 S 3.053147 3.452399 4.164621 3.888007 4.487998 12 O 3.325093 3.107752 4.983074 4.435882 4.132545 13 O 3.433466 4.049952 3.827126 3.726680 4.772919 14 C 1.347726 2.487840 2.641043 2.444128 3.782766 15 H 2.146009 2.777251 3.719699 3.453912 4.224436 16 H 2.137579 3.485969 2.436097 2.699695 4.662964 17 C 2.484728 1.344972 4.656874 3.778235 2.439890 18 H 2.775332 2.146746 4.927908 4.222695 3.453723 19 H 3.485515 2.138453 5.611941 4.661312 2.699133 6 7 8 9 10 6 C 0.000000 7 C 1.457390 0.000000 8 H 2.130605 3.440512 0.000000 9 H 1.088473 2.183939 2.494488 0.000000 10 H 2.183677 1.089544 4.305605 2.458560 0.000000 11 S 5.025757 4.761087 5.120734 5.971607 5.596665 12 O 4.993625 5.125151 4.495749 5.894148 6.084289 13 O 4.950878 4.465134 5.511519 5.791934 5.085593 14 C 4.222449 3.677499 4.659598 5.308723 4.575354 15 H 4.923981 4.602373 4.927895 6.007138 5.561852 16 H 4.877961 4.042362 5.612606 5.936296 4.762267 17 C 3.673707 4.214550 2.634861 4.571562 5.301913 18 H 4.603257 4.920221 3.716768 5.562502 6.004291 19 H 4.041348 4.873221 2.432624 4.761591 5.932720 11 12 13 14 15 11 S 0.000000 12 O 1.413275 0.000000 13 O 1.410044 2.623478 0.000000 14 C 2.745574 3.218530 3.376007 0.000000 15 H 2.821708 2.972802 3.820763 1.080669 0.000000 16 H 3.155687 3.960193 3.514759 1.080278 1.801762 17 C 3.543795 2.735054 4.514045 2.940835 2.705445 18 H 3.300534 2.491356 4.493958 2.701976 2.091416 19 H 4.314929 3.261712 5.280614 4.021752 3.729578 16 17 18 19 16 H 0.000000 17 C 4.021037 0.000000 18 H 3.726502 1.081968 0.000000 19 H 5.101855 1.081146 1.800438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220125 0.7364567 0.6376463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9110943347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115203455251E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277026 0.000205056 0.000151109 2 6 -0.000483353 0.000185105 0.000224139 3 1 0.000020741 0.000010493 -0.000018428 4 6 0.000038783 0.000060386 -0.000082232 5 6 -0.000544123 0.000048961 0.000276179 6 6 -0.000229238 -0.000072309 0.000060560 7 6 0.000073493 -0.000084447 -0.000176733 8 1 -0.000066995 -0.000003393 0.000043282 9 1 -0.000018976 -0.000015264 0.000005396 10 1 0.000034052 -0.000008451 -0.000030705 11 16 0.001073306 -0.000615857 -0.000700947 12 8 0.001418631 -0.000323992 -0.000177012 13 8 0.000195120 -0.000194795 -0.000343047 14 6 -0.000394300 0.000376570 0.000352179 15 1 -0.000043240 0.000039580 0.000030766 16 1 -0.000026313 0.000037046 0.000035773 17 6 -0.000645687 0.000302992 0.000289180 18 1 -0.000050874 0.000032882 0.000016123 19 1 -0.000074002 0.000019437 0.000044418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418631 RMS 0.000334032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006629339 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78454 # 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 -0.599128 -0.282316 0.967635 2 6 0 -0.918694 1.071813 0.446063 3 1 0 -1.224018 -2.378544 0.926226 4 6 0 -1.476928 -1.387523 0.549055 5 6 0 -2.095824 1.197947 -0.428134 6 6 0 -2.857705 0.138211 -0.761354 7 6 0 -2.538906 -1.191383 -0.256599 8 1 0 -2.317437 2.198774 -0.800267 9 1 0 -3.724693 0.232339 -1.412724 10 1 0 -3.189348 -2.010841 -0.560721 11 16 0 2.145834 -0.323568 -0.401096 12 8 0 2.064054 1.081356 -0.524800 13 8 0 1.821740 -1.445301 -1.191030 14 6 0 0.453737 -0.523201 1.773267 15 1 0 1.093916 0.250034 2.173314 16 1 0 0.692706 -1.506364 2.151624 17 6 0 -0.164919 2.151569 0.718885 18 1 0 0.727153 2.127989 1.330664 19 1 0 -0.372540 3.135577 0.322160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485875 0.000000 3 H 2.187778 3.496962 0.000000 4 C 1.472149 2.523998 1.090112 0.000000 5 C 2.525756 1.471654 3.922451 2.832416 0.000000 6 C 2.875312 2.467638 3.442516 2.439587 1.347048 7 C 2.467365 2.870693 2.130107 1.347348 2.436112 8 H 3.497695 2.186290 5.012802 3.922837 1.090528 9 H 3.962339 3.468925 4.305899 3.394845 2.134252 10 H 3.468848 3.958818 2.491734 2.133661 3.392594 11 S 3.067564 3.472189 4.164206 3.893481 4.506373 12 O 3.343577 3.136790 4.988767 4.448267 4.162634 13 O 3.445718 4.065208 3.824965 3.729939 4.787074 14 C 1.347440 2.487791 2.640953 2.444016 3.782694 15 H 2.145567 2.776565 3.719874 3.453845 4.223803 16 H 2.137512 3.486050 2.436416 2.699937 4.663083 17 C 2.484796 1.344798 4.656888 3.778278 2.439967 18 H 2.774956 2.146354 4.927420 4.222287 3.453628 19 H 3.485681 2.138401 5.612080 4.661500 2.699456 6 7 8 9 10 6 C 0.000000 7 C 1.457474 0.000000 8 H 2.130569 3.440609 0.000000 9 H 1.088490 2.183964 2.494462 0.000000 10 H 2.183727 1.089530 4.305632 2.458528 0.000000 11 S 5.037701 4.766631 5.142211 5.982935 5.597905 12 O 5.016891 5.140478 4.530118 5.917671 6.095999 13 O 4.958764 4.466864 5.528541 5.798840 5.082138 14 C 4.222253 3.677327 4.659574 5.308546 4.575220 15 H 4.923423 4.602125 4.927180 6.006578 5.561731 16 H 4.878062 4.042532 5.612724 5.936419 4.762525 17 C 3.673665 4.214584 2.635030 4.571564 5.301907 18 H 4.602930 4.919835 3.716908 5.562247 6.003851 19 H 4.041566 4.873468 2.433119 4.761885 5.932917 11 12 13 14 15 11 S 0.000000 12 O 1.412728 0.000000 13 O 1.409723 2.624228 0.000000 14 C 2.762408 3.232466 3.392455 0.000000 15 H 2.839566 2.985311 3.837016 1.080629 0.000000 16 H 3.166538 3.967384 3.528708 1.080217 1.801770 17 C 3.566545 2.767748 4.531232 2.940893 2.704786 18 H 3.319906 2.515053 4.508377 2.701752 2.090763 19 H 4.339469 3.297599 5.299911 4.021828 3.728756 16 17 18 19 16 H 0.000000 17 C 4.021037 0.000000 18 H 3.726082 1.081953 0.000000 19 H 5.101892 1.081095 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176303 0.7321128 0.6341918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5449529786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116811712018E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246223 0.000188818 0.000121290 2 6 -0.000444147 0.000170007 0.000193901 3 1 0.000020935 0.000011002 -0.000019576 4 6 0.000047304 0.000056927 -0.000089415 5 6 -0.000511955 0.000043671 0.000258309 6 6 -0.000228729 -0.000065385 0.000076119 7 6 0.000061429 -0.000072812 -0.000155075 8 1 -0.000062694 -0.000004703 0.000040937 9 1 -0.000020034 -0.000014067 0.000008310 10 1 0.000030854 -0.000006497 -0.000026809 11 16 0.000982245 -0.000573838 -0.000590721 12 8 0.001299629 -0.000312602 -0.000133849 13 8 0.000178580 -0.000161643 -0.000322313 14 6 -0.000345604 0.000346780 0.000293234 15 1 -0.000039752 0.000036373 0.000027274 16 1 -0.000021720 0.000034009 0.000029001 17 6 -0.000586496 0.000276148 0.000239096 18 1 -0.000046722 0.000030674 0.000012936 19 1 -0.000066899 0.000017139 0.000037351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299629 RMS 0.000303538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007149853 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05036 # 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 -0.603831 -0.278393 0.970057 2 6 0 -0.927563 1.075507 0.449924 3 1 0 -1.218750 -2.377455 0.921444 4 6 0 -1.475976 -1.386496 0.547010 5 6 0 -2.106224 1.199100 -0.422767 6 6 0 -2.862818 0.136819 -0.759769 7 6 0 -2.537657 -1.193050 -0.259600 8 1 0 -2.333047 2.200205 -0.790964 9 1 0 -3.730376 0.228999 -1.410684 10 1 0 -3.183398 -2.014736 -0.567654 11 16 0 2.153356 -0.328246 -0.405398 12 8 0 2.083902 1.077064 -0.526643 13 8 0 1.824466 -1.447731 -1.196028 14 6 0 0.446796 -0.516104 1.779120 15 1 0 1.085048 0.258950 2.178639 16 1 0 0.687910 -1.498399 2.158213 17 6 0 -0.176987 2.157085 0.723600 18 1 0 0.716907 2.134619 1.332732 19 1 0 -0.388994 3.141466 0.330263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486064 0.000000 3 H 2.187818 3.497152 0.000000 4 C 1.472243 2.524212 1.090121 0.000000 5 C 2.525892 1.471770 3.922532 2.832488 0.000000 6 C 2.875365 2.467733 3.442530 2.439568 1.347013 7 C 2.467455 2.870919 2.130069 1.347296 2.436214 8 H 3.497832 2.186351 5.012880 3.922904 1.090518 9 H 3.962406 3.469034 4.305890 3.394807 2.134232 10 H 3.468949 3.959022 2.491750 2.133647 3.392644 11 S 3.081630 3.492014 4.163036 3.898593 4.525164 12 O 3.361738 3.165851 4.993813 4.460336 4.193190 13 O 3.457730 4.080386 3.822204 3.732941 4.801455 14 C 1.347185 2.487741 2.640886 2.443917 3.782611 15 H 2.145162 2.775937 3.720034 3.453773 4.223200 16 H 2.137457 3.486115 2.436737 2.700166 4.663169 17 C 2.484852 1.344646 4.656872 3.778296 2.440051 18 H 2.774618 2.146008 4.926940 4.221889 3.453555 19 H 3.485818 2.138355 5.612172 4.661647 2.699763 6 7 8 9 10 6 C 0.000000 7 C 1.457550 0.000000 8 H 2.130538 3.440697 0.000000 9 H 1.088506 2.183987 2.494441 0.000000 10 H 2.183774 1.089517 4.305659 2.458502 0.000000 11 S 5.050135 4.772289 5.164256 5.994950 5.599242 12 O 5.040680 5.155922 4.565167 5.941934 6.107811 13 O 4.967066 4.468766 5.545848 5.806356 5.078882 14 C 4.222063 3.677172 4.659528 5.308371 4.575101 15 H 4.922886 4.601880 4.926498 6.006034 5.561600 16 H 4.878137 4.042689 5.612797 5.936512 4.762769 17 C 3.673628 4.214599 2.635214 4.571570 5.301880 18 H 4.602629 4.919460 3.717069 5.562018 6.003415 19 H 4.041767 4.873676 2.433611 4.762163 5.933074 11 12 13 14 15 11 S 0.000000 12 O 1.412239 0.000000 13 O 1.409436 2.624876 0.000000 14 C 2.778445 3.245742 3.408432 0.000000 15 H 2.857153 2.997594 3.853294 1.080597 0.000000 16 H 3.176302 3.973695 3.541929 1.080162 1.801780 17 C 3.589151 2.800209 4.548129 2.940947 2.704217 18 H 3.339189 2.538577 4.522669 2.701584 2.090268 19 H 4.363902 3.333356 5.318806 4.021884 3.728028 16 17 18 19 16 H 0.000000 17 C 4.021035 0.000000 18 H 3.725731 1.081940 0.000000 19 H 5.101908 1.081049 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136715 0.7277951 0.6306952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1858794450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118275534906E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218420 0.000173419 0.000095198 2 6 -0.000407542 0.000155832 0.000166771 3 1 0.000020801 0.000011623 -0.000020495 4 6 0.000053589 0.000053635 -0.000094826 5 6 -0.000480832 0.000038914 0.000241697 6 6 -0.000226754 -0.000059515 0.000088768 7 6 0.000050213 -0.000062174 -0.000135691 8 1 -0.000058498 -0.000005903 0.000038754 9 1 -0.000020692 -0.000013048 0.000010777 10 1 0.000027802 -0.000004752 -0.000023356 11 16 0.000899164 -0.000532392 -0.000497404 12 8 0.001189801 -0.000300681 -0.000095698 13 8 0.000164107 -0.000133132 -0.000300940 14 6 -0.000303050 0.000318848 0.000242694 15 1 -0.000036561 0.000033234 0.000023973 16 1 -0.000017869 0.000031281 0.000023293 17 6 -0.000532029 0.000251346 0.000195305 18 1 -0.000042751 0.000028457 0.000009782 19 1 -0.000060476 0.000015011 0.000031398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189801 RMS 0.000276111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007794004 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31617 # 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 -0.608408 -0.274425 0.972132 2 6 0 -0.936492 1.079209 0.453562 3 1 0 -1.212986 -2.376343 0.916061 4 6 0 -1.474812 -1.385439 0.544657 5 6 0 -2.116942 1.200244 -0.417247 6 6 0 -2.868360 0.135454 -0.757768 7 6 0 -2.536530 -1.194663 -0.262462 8 1 0 -2.349127 2.201591 -0.781394 9 1 0 -3.736764 0.225693 -1.407852 10 1 0 -3.177591 -2.018562 -0.574313 11 16 0 2.160919 -0.333035 -0.409363 12 8 0 2.103843 1.072611 -0.528040 13 8 0 1.827215 -1.449953 -1.201150 14 6 0 0.440132 -0.508952 1.784445 15 1 0 1.076166 0.267971 2.183803 16 1 0 0.683583 -1.490420 2.164037 17 6 0 -0.188985 2.162602 0.727801 18 1 0 0.706702 2.141384 1.334322 19 1 0 -0.405356 3.147263 0.337672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486229 0.000000 3 H 2.187857 3.497312 0.000000 4 C 1.472325 2.524396 1.090130 0.000000 5 C 2.526003 1.471876 3.922603 2.832551 0.000000 6 C 2.875402 2.467814 3.442541 2.439549 1.346983 7 C 2.467532 2.871116 2.130035 1.347250 2.436307 8 H 3.497943 2.186411 5.012947 3.922960 1.090508 9 H 3.962455 3.469131 4.305881 3.394770 2.134215 10 H 3.469035 3.959197 2.491765 2.133634 3.392692 11 S 3.095341 3.511841 4.161140 3.903364 4.544348 12 O 3.379545 3.194874 4.998206 4.472075 4.224167 13 O 3.469478 4.095462 3.818848 3.735691 4.816058 14 C 1.346957 2.487690 2.640841 2.443832 3.782516 15 H 2.144791 2.775362 3.720185 3.453701 4.222621 16 H 2.137411 3.486168 2.437063 2.700386 4.663222 17 C 2.484897 1.344512 4.656827 3.778291 2.440140 18 H 2.774315 2.145702 4.926458 4.221498 3.453505 19 H 3.485931 2.138313 5.612220 4.661755 2.700057 6 7 8 9 10 6 C 0.000000 7 C 1.457618 0.000000 8 H 2.130512 3.440777 0.000000 9 H 1.088521 2.184008 2.494425 0.000000 10 H 2.183819 1.089504 4.305685 2.458484 0.000000 11 S 5.063054 4.778076 5.186834 6.007647 5.600705 12 O 5.064962 5.171472 4.600839 5.966911 6.119725 13 O 4.975794 4.470859 5.563434 5.814497 5.075857 14 C 4.221875 3.677030 4.659457 5.308194 4.574996 15 H 4.922366 4.601639 4.925841 6.005503 5.561464 16 H 4.878187 4.042833 5.612828 5.936573 4.762999 17 C 3.673594 4.214596 2.635413 4.571582 5.301830 18 H 4.602354 4.919093 3.717252 5.561814 6.002980 19 H 4.041951 4.873847 2.434101 4.762426 5.933190 11 12 13 14 15 11 S 0.000000 12 O 1.411802 0.000000 13 O 1.409181 2.625439 0.000000 14 C 2.793716 3.258353 3.423925 0.000000 15 H 2.874440 3.009595 3.869528 1.080571 0.000000 16 H 3.185035 3.979139 3.554436 1.080110 1.801791 17 C 3.611564 2.832362 4.564697 2.941001 2.703733 18 H 3.358263 2.561770 4.536724 2.701472 2.089928 19 H 4.388200 3.368934 5.337297 4.021929 3.727389 16 17 18 19 16 H 0.000000 17 C 4.021035 0.000000 18 H 3.725448 1.081930 0.000000 19 H 5.101912 1.081006 1.800494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101398 0.7235060 0.6271617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8342146347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609037088E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193584 0.000158871 0.000072679 2 6 -0.000373513 0.000142502 0.000142597 3 1 0.000020357 0.000012336 -0.000021177 4 6 0.000057714 0.000050537 -0.000098565 5 6 -0.000450989 0.000034656 0.000226518 6 6 -0.000223386 -0.000054526 0.000098789 7 6 0.000040027 -0.000052487 -0.000118554 8 1 -0.000054444 -0.000007021 0.000036785 9 1 -0.000020964 -0.000012183 0.000012846 10 1 0.000024948 -0.000003187 -0.000020335 11 16 0.000823569 -0.000491904 -0.000418453 12 8 0.001088021 -0.000288321 -0.000062103 13 8 0.000151476 -0.000108468 -0.000279480 14 6 -0.000265882 0.000292632 0.000199464 15 1 -0.000033639 0.000030186 0.000020896 16 1 -0.000014656 0.000028814 0.000018491 17 6 -0.000481515 0.000228281 0.000156633 18 1 -0.000038946 0.000026246 0.000006653 19 1 -0.000054597 0.000013038 0.000026314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088021 RMS 0.000251361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008577796 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58199 # 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 -0.612858 -0.270423 0.973858 2 6 0 -0.945462 1.082909 0.456969 3 1 0 -1.206755 -2.375203 0.910085 4 6 0 -1.473452 -1.384350 0.542001 5 6 0 -2.127969 1.201378 -0.411562 6 6 0 -2.874330 0.134116 -0.755347 7 6 0 -2.535539 -1.196219 -0.265185 8 1 0 -2.365665 2.202930 -0.771536 9 1 0 -3.743852 0.222422 -1.404225 10 1 0 -3.171950 -2.022309 -0.580704 11 16 0 2.168523 -0.337916 -0.413008 12 8 0 2.123838 1.068011 -0.528969 13 8 0 1.829998 -1.451970 -1.206373 14 6 0 0.433734 -0.501763 1.789255 15 1 0 1.067289 0.277069 2.188778 16 1 0 0.679697 -1.482442 2.169129 17 6 0 -0.200873 2.168101 0.731459 18 1 0 0.696623 2.148236 1.335331 19 1 0 -0.421597 3.152959 0.344387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486373 0.000000 3 H 2.187894 3.497446 0.000000 4 C 1.472398 2.524554 1.090139 0.000000 5 C 2.526093 1.471973 3.922667 2.832607 0.000000 6 C 2.875423 2.467884 3.442550 2.439531 1.346956 7 C 2.467596 2.871285 2.130006 1.347208 2.436393 8 H 3.498029 2.186469 5.013005 3.923009 1.090499 9 H 3.962486 3.469217 4.305873 3.394735 2.134201 10 H 3.469109 3.959342 2.491782 2.133624 3.392737 11 S 3.108703 3.531644 4.158560 3.907819 4.563910 12 O 3.396969 3.223802 5.001944 4.483475 4.255517 13 O 3.480949 4.110413 3.814921 3.738203 4.830888 14 C 1.346753 2.487640 2.640818 2.443759 3.782407 15 H 2.144452 2.774834 3.720333 3.453629 4.222059 16 H 2.137373 3.486210 2.437399 2.700596 4.663244 17 C 2.484931 1.344395 4.656749 3.778261 2.440235 18 H 2.774043 2.145433 4.925970 4.221109 3.453475 19 H 3.486023 2.138274 5.612224 4.661826 2.700339 6 7 8 9 10 6 C 0.000000 7 C 1.457680 0.000000 8 H 2.130491 3.440852 0.000000 9 H 1.088535 2.184028 2.494415 0.000000 10 H 2.183861 1.089493 4.305712 2.458470 0.000000 11 S 5.076454 4.784009 5.209923 6.021019 5.602317 12 O 5.089704 5.187110 4.637080 5.992568 6.131731 13 O 4.984957 4.473159 5.581305 5.823276 5.073089 14 C 4.221686 3.676897 4.659361 5.308011 4.574901 15 H 4.921857 4.601400 4.925198 6.004976 5.561323 16 H 4.878210 4.042963 5.612816 5.936599 4.763215 17 C 3.673562 4.214571 2.635627 4.571598 5.301754 18 H 4.602099 4.918730 3.717457 5.561631 6.002540 19 H 4.042119 4.873980 2.434593 4.762674 5.933265 11 12 13 14 15 11 S 0.000000 12 O 1.411408 0.000000 13 O 1.408952 2.625933 0.000000 14 C 2.808256 3.270291 3.438929 0.000000 15 H 2.891404 3.021263 3.885660 1.080551 0.000000 16 H 3.192801 3.983728 3.566250 1.080062 1.801803 17 C 3.633726 2.864115 4.580889 2.941059 2.703334 18 H 3.377000 2.584462 4.550416 2.701417 2.089744 19 H 4.412321 3.404262 5.355363 4.021968 3.726835 16 17 18 19 16 H 0.000000 17 C 4.021040 0.000000 18 H 3.725229 1.081922 0.000000 19 H 5.101909 1.080967 1.800515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070386 0.7192472 0.6235962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4902518125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000533 0.000284 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120824517728E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171555 0.000145159 0.000053445 2 6 -0.000341951 0.000129955 0.000121086 3 1 0.000019640 0.000013113 -0.000021649 4 6 0.000059894 0.000047611 -0.000100845 5 6 -0.000422516 0.000030853 0.000212818 6 6 -0.000218791 -0.000050255 0.000106546 7 6 0.000030890 -0.000043677 -0.000103502 8 1 -0.000050538 -0.000008092 0.000035047 9 1 -0.000020891 -0.000011450 0.000014580 10 1 0.000022312 -0.000001776 -0.000017710 11 16 0.000754869 -0.000452712 -0.000351603 12 8 0.000993388 -0.000275576 -0.000032602 13 8 0.000140494 -0.000086961 -0.000258341 14 6 -0.000233457 0.000268002 0.000162599 15 1 -0.000030960 0.000027250 0.000018062 16 1 -0.000011990 0.000026572 0.000014464 17 6 -0.000434363 0.000206719 0.000122134 18 1 -0.000035316 0.000024058 0.000003555 19 1 -0.000049158 0.000011207 0.000021917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993388 RMS 0.000228946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009527702 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84780 # 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 -0.617182 -0.266399 0.975237 2 6 0 -0.954455 1.086597 0.460138 3 1 0 -1.200093 -2.374031 0.903527 4 6 0 -1.471915 -1.383231 0.539045 5 6 0 -2.139302 1.202501 -0.405696 6 6 0 -2.880728 0.132808 -0.752504 7 6 0 -2.534695 -1.197716 -0.267773 8 1 0 -2.382656 2.204224 -0.761357 9 1 0 -3.751638 0.219191 -1.399800 10 1 0 -3.166494 -2.025968 -0.586837 11 16 0 2.176173 -0.342870 -0.416350 12 8 0 2.143849 1.063276 -0.529406 13 8 0 1.832827 -1.453783 -1.211679 14 6 0 0.427586 -0.494556 1.793563 15 1 0 1.058435 0.286216 2.193541 16 1 0 0.676217 -1.474479 2.173523 17 6 0 -0.212607 2.173559 0.734533 18 1 0 0.686765 2.155126 1.335644 19 1 0 -0.437675 3.158542 0.350393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486499 0.000000 3 H 2.187930 3.497553 0.000000 4 C 1.472463 2.524686 1.090146 0.000000 5 C 2.526162 1.472062 3.922724 2.832658 0.000000 6 C 2.875430 2.467943 3.442559 2.439513 1.346934 7 C 2.467648 2.871428 2.129982 1.347172 2.436473 8 H 3.498091 2.186527 5.013054 3.923051 1.090488 9 H 3.962501 3.469293 4.305867 3.394703 2.134190 10 H 3.469171 3.959461 2.491799 2.133616 3.392779 11 S 3.121730 3.551400 4.155342 3.911992 4.583843 12 O 3.413982 3.252572 5.005030 4.494523 4.287198 13 O 3.492137 4.125220 3.810453 3.740499 4.845953 14 C 1.346570 2.487590 2.640819 2.443698 3.782282 15 H 2.144140 2.774350 3.720483 3.453561 4.221508 16 H 2.137341 3.486243 2.437750 2.700800 4.663234 17 C 2.484958 1.344291 4.656636 3.778204 2.440334 18 H 2.773797 2.145196 4.925466 4.220715 3.453464 19 H 3.486097 2.138237 5.612183 4.661860 2.700611 6 7 8 9 10 6 C 0.000000 7 C 1.457738 0.000000 8 H 2.130474 3.440922 0.000000 9 H 1.088548 2.184046 2.494409 0.000000 10 H 2.183901 1.089482 4.305738 2.458463 0.000000 11 S 5.090336 4.790106 5.233512 6.035066 5.604103 12 O 5.114871 5.202818 4.673843 6.018872 6.143815 13 O 4.994568 4.475687 5.599474 5.832707 5.070604 14 C 4.221490 3.676771 4.659237 5.307815 4.574815 15 H 4.921353 4.601163 4.924559 6.004447 5.561179 16 H 4.878203 4.043079 5.612761 5.936586 4.763418 17 C 3.673528 4.214523 2.635857 4.571616 5.301650 18 H 4.601862 4.918363 3.717683 5.561467 6.002089 19 H 4.042270 4.874075 2.435089 4.762909 5.933295 11 12 13 14 15 11 S 0.000000 12 O 1.411054 0.000000 13 O 1.408745 2.626370 0.000000 14 C 2.822106 3.281552 3.453447 0.000000 15 H 2.908027 3.032554 3.901640 1.080536 0.000000 16 H 3.199664 3.987477 3.577397 1.080017 1.801815 17 C 3.655574 2.895367 4.596645 2.941127 2.703019 18 H 3.395262 2.606461 4.563610 2.701421 2.089725 19 H 4.436213 3.439251 5.372968 4.022007 3.726365 16 17 18 19 16 H 0.000000 17 C 4.021055 0.000000 18 H 3.725075 1.081916 0.000000 19 H 5.101906 1.080930 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043722 0.7150193 0.6200034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1542567485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121932757901E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152081 0.000132214 0.000037119 2 6 -0.000312687 0.000118154 0.000101918 3 1 0.000018691 0.000013939 -0.000021948 4 6 0.000060401 0.000044823 -0.000101937 5 6 -0.000395418 0.000027469 0.000200531 6 6 -0.000213221 -0.000046597 0.000112452 7 6 0.000022729 -0.000035633 -0.000090310 8 1 -0.000046779 -0.000009138 0.000033550 9 1 -0.000020520 -0.000010830 0.000016047 10 1 0.000019892 -0.000000495 -0.000015439 11 16 0.000692462 -0.000415052 -0.000294855 12 8 0.000905205 -0.000262494 -0.000006747 13 8 0.000130984 -0.000068068 -0.000237852 14 6 -0.000205235 0.000244858 0.000131280 15 1 -0.000028509 0.000024440 0.000015479 16 1 -0.000009794 0.000024517 0.000011098 17 6 -0.000390153 0.000186479 0.000091057 18 1 -0.000031886 0.000021908 0.000000492 19 1 -0.000044082 0.000009508 0.000018066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905205 RMS 0.000208583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010668724 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11362 # 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 -0.621382 -0.262367 0.976274 2 6 0 -0.963453 1.090262 0.463061 3 1 0 -1.193034 -2.372824 0.896393 4 6 0 -1.470223 -1.382082 0.535794 5 6 0 -2.150941 1.203614 -0.399628 6 6 0 -2.887554 0.131533 -0.749231 7 6 0 -2.534011 -1.199151 -0.270230 8 1 0 -2.400099 2.205478 -0.750814 9 1 0 -3.760122 0.216004 -1.394564 10 1 0 -3.161241 -2.029530 -0.592726 11 16 0 2.183875 -0.347880 -0.419402 12 8 0 2.163832 1.058423 -0.529324 13 8 0 1.835716 -1.455388 -1.217051 14 6 0 0.421671 -0.487351 1.797387 15 1 0 1.049613 0.295381 2.198076 16 1 0 0.673107 -1.466547 2.177257 17 6 0 -0.224132 2.178951 0.736974 18 1 0 0.677230 2.161999 1.335134 19 1 0 -0.453537 3.163993 0.355657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486609 0.000000 3 H 2.187966 3.497635 0.000000 4 C 1.472520 2.524795 1.090153 0.000000 5 C 2.526214 1.472144 3.922775 2.832704 0.000000 6 C 2.875423 2.467990 3.442568 2.439497 1.346914 7 C 2.467689 2.871547 2.129961 1.347139 2.436548 8 H 3.498131 2.186583 5.013097 3.923087 1.090478 9 H 3.962499 3.469359 4.305862 3.394672 2.134182 10 H 3.469223 3.959553 2.491819 2.133609 3.392818 11 S 3.134437 3.571088 4.151533 3.915917 4.604145 12 O 3.430558 3.281121 5.007462 4.505208 4.319162 13 O 3.503043 4.139862 3.805477 3.742602 4.861266 14 C 1.346404 2.487541 2.640846 2.443649 3.782138 15 H 2.143853 2.773905 3.720640 3.453497 4.220960 16 H 2.137314 3.486269 2.438121 2.701000 4.663190 17 C 2.484976 1.344198 4.656484 3.778118 2.440438 18 H 2.773576 2.144988 4.924937 4.220309 3.453470 19 H 3.486155 2.138202 5.612093 4.661856 2.700874 6 7 8 9 10 6 C 0.000000 7 C 1.457791 0.000000 8 H 2.130461 3.440987 0.000000 9 H 1.088561 2.184064 2.494410 0.000000 10 H 2.183939 1.089472 4.305766 2.458460 0.000000 11 S 5.104705 4.796390 5.257593 6.049794 5.606090 12 O 5.140426 5.218573 4.711078 6.045787 6.155963 13 O 5.004643 4.478464 5.617957 5.842813 5.068431 14 C 4.221284 3.676650 4.659081 5.307602 4.574736 15 H 4.920848 4.600926 4.923914 6.003908 5.561032 16 H 4.878165 4.043180 5.612661 5.936531 4.763610 17 C 3.673492 4.214449 2.636105 4.571634 5.301511 18 H 4.601636 4.917987 3.717932 5.561316 6.001618 19 H 4.042404 4.874129 2.435596 4.763131 5.933276 11 12 13 14 15 11 S 0.000000 12 O 1.410735 0.000000 13 O 1.408558 2.626762 0.000000 14 C 2.835307 3.292131 3.467486 0.000000 15 H 2.924299 3.043424 3.917429 1.080525 0.000000 16 H 3.205694 3.990403 3.587912 1.079975 1.801827 17 C 3.677034 2.925999 4.611899 2.941208 2.702792 18 H 3.412898 2.627560 4.576159 2.701490 2.089881 19 H 4.459811 3.473793 5.390063 4.022050 3.725977 16 17 18 19 16 H 0.000000 17 C 4.021083 0.000000 18 H 3.724988 1.081913 0.000000 19 H 5.101907 1.080896 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021469 0.7108222 0.6163882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8264954252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122943326591E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134886 0.000119986 0.000023301 2 6 -0.000285542 0.000107084 0.000084755 3 1 0.000017556 0.000014803 -0.000022118 4 6 0.000059516 0.000042129 -0.000102121 5 6 -0.000369644 0.000024474 0.000189575 6 6 -0.000206958 -0.000043456 0.000116911 7 6 0.000015433 -0.000028267 -0.000078730 8 1 -0.000043153 -0.000010189 0.000032275 9 1 -0.000019890 -0.000010315 0.000017314 10 1 0.000017667 0.000000679 -0.000013471 11 16 0.000635756 -0.000379101 -0.000246516 12 8 0.000822978 -0.000249137 0.000015879 13 8 0.000122792 -0.000051338 -0.000218234 14 6 -0.000180745 0.000223102 0.000104786 15 1 -0.000026276 0.000021767 0.000013153 16 1 -0.000008003 0.000022625 0.000008300 17 6 -0.000348589 0.000167410 0.000062824 18 1 -0.000028687 0.000019803 -0.000002542 19 1 -0.000039326 0.000007940 0.000014659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822978 RMS 0.000190048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012033783 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37943 # 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 -0.625464 -0.258339 0.976970 2 6 0 -0.972437 1.093892 0.465725 3 1 0 -1.185612 -2.371582 0.888682 4 6 0 -1.468395 -1.380907 0.532248 5 6 0 -2.162885 1.204715 -0.393335 6 6 0 -2.894814 0.130293 -0.745514 7 6 0 -2.533501 -1.200521 -0.272560 8 1 0 -2.417993 2.206693 -0.739860 9 1 0 -3.769313 0.212870 -1.388494 10 1 0 -3.156212 -2.032986 -0.598385 11 16 0 2.191635 -0.352927 -0.422173 12 8 0 2.183742 1.053469 -0.528696 13 8 0 1.838682 -1.456778 -1.222479 14 6 0 0.415969 -0.480170 1.800744 15 1 0 1.040828 0.304533 2.202376 16 1 0 0.670325 -1.458663 2.180368 17 6 0 -0.235389 2.184250 0.738719 18 1 0 0.668127 2.168801 1.333660 19 1 0 -0.469119 3.169292 0.360129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486704 0.000000 3 H 2.188003 3.497691 0.000000 4 C 1.472572 2.524882 1.090160 0.000000 5 C 2.526247 1.472220 3.922821 2.832748 0.000000 6 C 2.875402 2.468027 3.442578 2.439482 1.346898 7 C 2.467719 2.871640 2.129946 1.347110 2.436618 8 H 3.498149 2.186640 5.013134 3.923119 1.090468 9 H 3.962480 3.469415 4.305860 3.394643 2.134176 10 H 3.469265 3.959617 2.491842 2.133604 3.392853 11 S 3.146839 3.590682 4.147181 3.919628 4.624816 12 O 3.446666 3.309376 5.009239 4.515517 4.351363 13 O 3.513666 4.154316 3.800029 3.744540 4.876839 14 C 1.346253 2.487492 2.640901 2.443612 3.781971 15 H 2.143589 2.773496 3.720809 3.453438 4.220405 16 H 2.137291 3.486288 2.438520 2.701198 4.663112 17 C 2.484987 1.344115 4.656288 3.777999 2.440548 18 H 2.773377 2.144806 4.924372 4.219884 3.453492 19 H 3.486200 2.138169 5.611953 4.661811 2.701132 6 7 8 9 10 6 C 0.000000 7 C 1.457841 0.000000 8 H 2.130452 3.441049 0.000000 9 H 1.088573 2.184082 2.494418 0.000000 10 H 2.183976 1.089463 4.305794 2.458462 0.000000 11 S 5.119572 4.802886 5.282163 6.065212 5.608308 12 O 5.166333 5.234354 4.748734 6.073279 6.168158 13 O 5.015204 4.481517 5.636774 5.853622 5.066604 14 C 4.221064 3.676529 4.658889 5.307366 4.574663 15 H 4.920334 4.600687 4.923251 6.003349 5.560882 16 H 4.878092 4.043265 5.612511 5.936429 4.763791 17 C 3.673449 4.214342 2.636372 4.571651 5.301333 18 H 4.601416 4.917591 3.718207 5.561175 6.001116 19 H 4.042519 4.874140 2.436120 4.763338 5.933204 11 12 13 14 15 11 S 0.000000 12 O 1.410446 0.000000 13 O 1.408387 2.627117 0.000000 14 C 2.847902 3.302024 3.481056 0.000000 15 H 2.940215 3.053835 3.932991 1.080517 0.000000 16 H 3.210959 3.992526 3.597836 1.079935 1.801838 17 C 3.698024 2.955875 4.626570 2.941309 2.702657 18 H 3.429743 2.647531 4.587905 2.701629 2.090232 19 H 4.483038 3.507761 5.406581 4.022105 3.725675 16 17 18 19 16 H 0.000000 17 C 4.021130 0.000000 18 H 3.724972 1.081913 0.000000 19 H 5.101918 1.080864 1.800576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003717 0.7066561 0.6127552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072661559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123864864657E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119711 0.000108424 0.000011638 2 6 -0.000260333 0.000096766 0.000069281 3 1 0.000016272 0.000015700 -0.000022205 4 6 0.000057500 0.000039492 -0.000101667 5 6 -0.000345135 0.000021858 0.000179863 6 6 -0.000200270 -0.000040791 0.000120279 7 6 0.000008868 -0.000021482 -0.000068510 8 1 -0.000039645 -0.000011256 0.000031217 9 1 -0.000019045 -0.000009895 0.000018454 10 1 0.000015620 0.000001751 -0.000011771 11 16 0.000584203 -0.000345019 -0.000205183 12 8 0.000746359 -0.000235550 0.000035663 13 8 0.000115797 -0.000036397 -0.000199624 14 6 -0.000159564 0.000202672 0.000082457 15 1 -0.000024247 0.000019236 0.000011072 16 1 -0.000006567 0.000020871 0.000005995 17 6 -0.000309475 0.000149371 0.000036974 18 1 -0.000025773 0.000017754 -0.000005546 19 1 -0.000034853 0.000006497 0.000011614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746359 RMS 0.000173167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013656304 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64524 # 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 -0.629432 -0.254333 0.977325 2 6 0 -0.981383 1.097471 0.468116 3 1 0 -1.177862 -2.370307 0.880386 4 6 0 -1.466454 -1.379709 0.528405 5 6 0 -2.175134 1.205805 -0.386789 6 6 0 -2.902519 0.129095 -0.741333 7 6 0 -2.533184 -1.201823 -0.274763 8 1 0 -2.436338 2.207873 -0.728442 9 1 0 -3.779227 0.209801 -1.381554 10 1 0 -3.151434 -2.036325 -0.603825 11 16 0 2.199460 -0.357991 -0.424670 12 8 0 2.203527 1.048434 -0.527488 13 8 0 1.841742 -1.457942 -1.227951 14 6 0 0.410459 -0.473038 1.803654 15 1 0 1.032080 0.313638 2.206435 16 1 0 0.667827 -1.450850 2.182894 17 6 0 -0.246307 2.189421 0.739693 18 1 0 0.659575 2.175471 1.331068 19 1 0 -0.484342 3.174411 0.363744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486788 0.000000 3 H 2.188040 3.497722 0.000000 4 C 1.472619 2.524946 1.090165 0.000000 5 C 2.526263 1.472291 3.922864 2.832789 0.000000 6 C 2.875365 2.468052 3.442589 2.439468 1.346883 7 C 2.467739 2.871708 2.129934 1.347084 2.436683 8 H 3.498144 2.186696 5.013165 3.923148 1.090457 9 H 3.962442 3.469462 4.305860 3.394615 2.134173 10 H 3.469298 3.959654 2.491870 2.133600 3.392885 11 S 3.158949 3.610152 4.142329 3.923160 4.645854 12 O 3.462270 3.337257 5.010358 4.525433 4.383746 13 O 3.524005 4.168551 3.794141 3.746341 4.892688 14 C 1.346114 2.487445 2.640988 2.443586 3.781778 15 H 2.143344 2.773118 3.720996 3.453387 4.219834 16 H 2.137271 3.486302 2.438954 2.701397 4.662994 17 C 2.484993 1.344041 4.656040 3.777842 2.440663 18 H 2.773197 2.144648 4.923758 4.219428 3.453529 19 H 3.486233 2.138135 5.611755 4.661724 2.701387 6 7 8 9 10 6 C 0.000000 7 C 1.457888 0.000000 8 H 2.130449 3.441110 0.000000 9 H 1.088584 2.184100 2.494433 0.000000 10 H 2.184012 1.089453 4.305823 2.458469 0.000000 11 S 5.134950 4.809619 5.307218 6.081341 5.610790 12 O 5.192554 5.250138 4.786756 6.101317 6.180386 13 O 5.026281 4.484879 5.655942 5.865173 5.065163 14 C 4.220823 3.676408 4.658653 5.307098 4.574594 15 H 4.919803 4.600443 4.922556 6.002760 5.560727 16 H 4.877981 4.043335 5.612306 5.936273 4.763963 17 C 3.673396 4.214198 2.636664 4.571663 5.301107 18 H 4.601197 4.917166 3.718509 5.561038 6.000569 19 H 4.042614 4.874102 2.436669 4.763533 5.933072 11 12 13 14 15 11 S 0.000000 12 O 1.410184 0.000000 13 O 1.408230 2.627442 0.000000 14 C 2.859928 3.311222 3.494172 0.000000 15 H 2.955770 3.063748 3.948298 1.080511 0.000000 16 H 3.215529 3.993866 3.607214 1.079897 1.801847 17 C 3.718444 2.984843 4.640563 2.941436 2.702623 18 H 3.445619 2.666127 4.598672 2.701850 2.090802 19 H 4.505802 3.541004 5.422439 4.022175 3.725463 16 17 18 19 16 H 0.000000 17 C 4.021200 0.000000 18 H 3.725034 1.081916 0.000000 19 H 5.101945 1.080834 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990598 0.7025212 0.6091097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1969371541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124705333038E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106300 0.000097485 0.000001776 2 6 -0.000236915 0.000087261 0.000055239 3 1 0.000014872 0.000016635 -0.000022249 4 6 0.000054569 0.000036881 -0.000100820 5 6 -0.000321824 0.000019616 0.000171329 6 6 -0.000193395 -0.000038569 0.000122856 7 6 0.000002917 -0.000015207 -0.000059428 8 1 -0.000036236 -0.000012352 0.000030365 9 1 -0.000018006 -0.000009566 0.000019524 10 1 0.000013718 0.000002734 -0.000010291 11 16 0.000537323 -0.000312916 -0.000169674 12 8 0.000675113 -0.000221783 0.000052952 13 8 0.000109884 -0.000022972 -0.000182125 14 6 -0.000141324 0.000183509 0.000063725 15 1 -0.000022418 0.000016854 0.000009229 16 1 -0.000005429 0.000019234 0.000004109 17 6 -0.000272707 0.000132223 0.000013151 18 1 -0.000023203 0.000015756 -0.000008539 19 1 -0.000030637 0.000005174 0.000008870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675113 RMS 0.000157810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015586987 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91105 # 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 -0.633286 -0.250368 0.977334 2 6 0 -0.990262 1.100983 0.470211 3 1 0 -1.169817 -2.369005 0.871490 4 6 0 -1.464421 -1.378496 0.524260 5 6 0 -2.187685 1.206883 -0.379965 6 6 0 -2.910680 0.127945 -0.736662 7 6 0 -2.533081 -1.203052 -0.276838 8 1 0 -2.455129 2.209023 -0.716507 9 1 0 -3.789885 0.206813 -1.373697 10 1 0 -3.146941 -2.039532 -0.609052 11 16 0 2.207354 -0.363053 -0.426894 12 8 0 2.223129 1.043342 -0.525667 13 8 0 1.844919 -1.458863 -1.233458 14 6 0 0.405118 -0.465983 1.806134 15 1 0 1.023367 0.322655 2.210255 16 1 0 0.665564 -1.443134 2.184872 17 6 0 -0.256808 2.194429 0.739809 18 1 0 0.651698 2.181943 1.327191 19 1 0 -0.499114 3.179319 0.366419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486861 0.000000 3 H 2.188079 3.497724 0.000000 4 C 1.472662 2.524987 1.090169 0.000000 5 C 2.526262 1.472357 3.922903 2.832828 0.000000 6 C 2.875313 2.468066 3.442603 2.439457 1.346871 7 C 2.467747 2.871750 2.129928 1.347061 2.436744 8 H 3.498115 2.186753 5.013192 3.923174 1.090445 9 H 3.962383 3.469500 4.305864 3.394588 2.134172 10 H 3.469321 3.959660 2.491902 2.133598 3.392914 11 S 3.170771 3.629455 4.137019 3.926544 4.667255 12 O 3.477328 3.364666 5.010812 4.534939 4.416249 13 O 3.534058 4.182529 3.787849 3.748034 4.908824 14 C 1.345987 2.487399 2.641112 2.443575 3.781552 15 H 2.143117 2.772769 3.721207 3.453344 4.219236 16 H 2.137253 3.486310 2.439433 2.701601 4.662833 17 C 2.484993 1.343973 4.655733 3.777642 2.440784 18 H 2.773035 2.144511 4.923079 4.218932 3.453581 19 H 3.486256 2.138103 5.611492 4.661589 2.701641 6 7 8 9 10 6 C 0.000000 7 C 1.457934 0.000000 8 H 2.130450 3.441168 0.000000 9 H 1.088594 2.184119 2.494458 0.000000 10 H 2.184047 1.089444 4.305853 2.458480 0.000000 11 S 5.150855 4.816622 5.332747 6.098202 5.613576 12 O 5.219049 5.265904 4.825073 6.129868 6.192634 13 O 5.037905 4.488591 5.675476 5.877513 5.064161 14 C 4.220554 3.676283 4.658367 5.306791 4.574528 15 H 4.919244 4.600189 4.921814 6.002127 5.560566 16 H 4.877825 4.043388 5.612039 5.936057 4.764126 17 C 3.673331 4.214009 2.636984 4.571670 5.300823 18 H 4.600971 4.916698 3.718845 5.560900 5.999963 19 H 4.042688 4.874011 2.437252 4.763714 5.932870 11 12 13 14 15 11 S 0.000000 12 O 1.409947 0.000000 13 O 1.408086 2.627744 0.000000 14 C 2.871421 3.319717 3.506844 0.000000 15 H 2.970954 3.073123 3.963321 1.080507 0.000000 16 H 3.219474 3.994445 3.616090 1.079861 1.801854 17 C 3.738182 3.012726 4.653771 2.941596 2.702702 18 H 3.460330 2.683075 4.608272 2.702166 2.091624 19 H 4.527992 3.573349 5.437539 4.022269 3.725347 16 17 18 19 16 H 0.000000 17 C 4.021299 0.000000 18 H 3.725184 1.081923 0.000000 19 H 5.101992 1.080806 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982278 0.6984186 0.6054579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8959824117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472215018E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094447 0.000087149 -0.000006561 2 6 -0.000215164 0.000078671 0.000042409 3 1 0.000013381 0.000017609 -0.000022286 4 6 0.000050891 0.000034278 -0.000099785 5 6 -0.000299620 0.000017764 0.000163912 6 6 -0.000186570 -0.000036779 0.000124920 7 6 -0.000002505 -0.000009372 -0.000051284 8 1 -0.000032911 -0.000013483 0.000029707 9 1 -0.000016784 -0.000009329 0.000020585 10 1 0.000011943 0.000003623 -0.000009009 11 16 0.000494707 -0.000282867 -0.000139053 12 8 0.000609069 -0.000207937 0.000068069 13 8 0.000104960 -0.000010806 -0.000165769 14 6 -0.000125692 0.000165573 0.000048066 15 1 -0.000020771 0.000014621 0.000007600 16 1 -0.000004547 0.000017695 0.000002584 17 6 -0.000238217 0.000115811 -0.000008940 18 1 -0.000021047 0.000013806 -0.000011543 19 1 -0.000026674 0.000003973 0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609069 RMS 0.000143884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017889616 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17684 # 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 -0.637030 -0.246468 0.976993 2 6 0 -0.999039 1.104406 0.471985 3 1 0 -1.161513 -2.367683 0.861976 4 6 0 -1.462319 -1.377274 0.519804 5 6 0 -2.200530 1.207949 -0.372834 6 6 0 -2.919312 0.126854 -0.731469 7 6 0 -2.533220 -1.204202 -0.278779 8 1 0 -2.474349 2.210144 -0.704002 9 1 0 -3.801314 0.203925 -1.364862 10 1 0 -3.142773 -2.042592 -0.614067 11 16 0 2.215320 -0.368086 -0.428842 12 8 0 2.242483 1.038222 -0.523194 13 8 0 1.848233 -1.459522 -1.238991 14 6 0 0.399925 -0.459040 1.808199 15 1 0 1.014687 0.331541 2.213835 16 1 0 0.663487 -1.435548 2.186341 17 6 0 -0.266801 2.199231 0.738971 18 1 0 0.644631 2.188145 1.321852 19 1 0 -0.513328 3.183980 0.368056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486924 0.000000 3 H 2.188119 3.497698 0.000000 4 C 1.472701 2.525005 1.090172 0.000000 5 C 2.526241 1.472420 3.922940 2.832867 0.000000 6 C 2.875243 2.468067 3.442620 2.439449 1.346861 7 C 2.467743 2.871764 2.129927 1.347040 2.436802 8 H 3.498060 2.186810 5.013215 3.923197 1.090433 9 H 3.962302 3.469527 4.305871 3.394563 2.134173 10 H 3.469334 3.959633 2.491942 2.133597 3.392938 11 S 3.182304 3.648537 4.131295 3.929812 4.689004 12 O 3.491788 3.391494 5.010596 4.544010 4.448796 13 O 3.543814 4.196203 3.781188 3.749651 4.925252 14 C 1.345870 2.487354 2.641277 2.443577 3.781286 15 H 2.142905 2.772446 3.721448 3.453310 4.218598 16 H 2.137236 3.486313 2.439968 2.701813 4.662622 17 C 2.484988 1.343911 4.655356 3.777391 2.440913 18 H 2.772891 2.144393 4.922318 4.218381 3.453649 19 H 3.486269 2.138070 5.611155 4.661400 2.701901 6 7 8 9 10 6 C 0.000000 7 C 1.457980 0.000000 8 H 2.130457 3.441227 0.000000 9 H 1.088603 2.184139 2.494492 0.000000 10 H 2.184081 1.089436 4.305885 2.458497 0.000000 11 S 5.167300 4.823924 5.358729 6.115817 5.616710 12 O 5.245770 5.281624 4.863599 6.158892 6.204889 13 O 5.050114 4.492697 5.695382 5.890695 5.063658 14 C 4.220251 3.676151 4.658019 5.306435 4.574463 15 H 4.918644 4.599921 4.921005 6.001436 5.560396 16 H 4.877618 4.043423 5.611699 5.935770 4.764284 17 C 3.673248 4.213766 2.637338 4.571667 5.300470 18 H 4.600733 4.916175 3.719221 5.560755 5.999279 19 H 4.042738 4.873859 2.437881 4.763884 5.932588 11 12 13 14 15 11 S 0.000000 12 O 1.409731 0.000000 13 O 1.407951 2.628026 0.000000 14 C 2.882409 3.327493 3.519080 0.000000 15 H 2.985756 3.081917 3.978029 1.080505 0.000000 16 H 3.222862 3.994289 3.624513 1.079826 1.801860 17 C 3.757103 3.039327 4.666066 2.941798 2.702906 18 H 3.473659 2.698083 4.616498 2.702592 2.092739 19 H 4.549476 3.604594 5.451759 4.022392 3.725337 16 17 18 19 16 H 0.000000 17 C 4.021434 0.000000 18 H 3.725433 1.081935 0.000000 19 H 5.102067 1.080779 1.800634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978966 0.6943510 0.6018073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6050211653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172672790E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083960 0.000077411 -0.000013634 2 6 -0.000194950 0.000071125 0.000030618 3 1 0.000011809 0.000018625 -0.000022339 4 6 0.000046593 0.000031662 -0.000098745 5 6 -0.000278469 0.000016322 0.000157597 6 6 -0.000179950 -0.000035412 0.000126655 7 6 -0.000007469 -0.000003928 -0.000043905 8 1 -0.000029653 -0.000014647 0.000029237 9 1 -0.000015381 -0.000009184 0.000021686 10 1 0.000010271 0.000004418 -0.000007890 11 16 0.000456017 -0.000254944 -0.000112520 12 8 0.000548094 -0.000194066 0.000081301 13 8 0.000100939 0.000000267 -0.000150596 14 6 -0.000112357 0.000148831 0.000035022 15 1 -0.000019301 0.000012542 0.000006169 16 1 -0.000003878 0.000016236 0.000001367 17 6 -0.000206019 0.000099966 -0.000029534 18 1 -0.000019382 0.000011888 -0.000014588 19 1 -0.000022952 0.000002887 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548094 RMS 0.000131322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020640908 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44263 # 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 -0.640660 -0.242659 0.976292 2 6 0 -1.007672 1.107716 0.473405 3 1 0 -1.152992 -2.366353 0.851821 4 6 0 -1.460176 -1.376056 0.515031 5 6 0 -2.213652 1.209002 -0.365373 6 6 0 -2.928426 0.125831 -0.725719 7 6 0 -2.533631 -1.205267 -0.280577 8 1 0 -2.493970 2.211242 -0.690876 9 1 0 -3.813538 0.201162 -1.354985 10 1 0 -3.138981 -2.045484 -0.618863 11 16 0 2.223355 -0.373064 -0.430508 12 8 0 2.261511 1.033108 -0.520032 13 8 0 1.851706 -1.459898 -1.244538 14 6 0 0.394858 -0.452250 1.809864 15 1 0 1.006037 0.340242 2.217180 16 1 0 0.661542 -1.428133 2.187335 17 6 0 -0.276186 2.203777 0.737070 18 1 0 0.638514 2.193997 1.314864 19 1 0 -0.526861 3.188348 0.368546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486978 0.000000 3 H 2.188162 3.497638 0.000000 4 C 1.472738 2.524998 1.090174 0.000000 5 C 2.526200 1.472479 3.922974 2.832907 0.000000 6 C 2.875152 2.468054 3.442642 2.439444 1.346852 7 C 2.467726 2.871747 2.129933 1.347022 2.436857 8 H 3.497975 2.186870 5.013234 3.923219 1.090420 9 H 3.962194 3.469544 4.305884 3.394538 2.134176 10 H 3.469338 3.959570 2.491992 2.133597 3.392959 11 S 3.193536 3.667329 4.125201 3.932993 4.711072 12 O 3.505590 3.417608 5.009705 4.552623 4.481288 13 O 3.553258 4.209514 3.774200 3.751222 4.941972 14 C 1.345760 2.487310 2.641492 2.443596 3.780971 15 H 2.142705 2.772146 3.721729 3.453287 4.217905 16 H 2.137219 3.486311 2.440572 2.702037 4.662354 17 C 2.484979 1.343853 4.654895 3.777081 2.441052 18 H 2.772762 2.144292 4.921453 4.217761 3.453732 19 H 3.486275 2.138038 5.610731 4.661150 2.702168 6 7 8 9 10 6 C 0.000000 7 C 1.458025 0.000000 8 H 2.130470 3.441286 0.000000 9 H 1.088611 2.184160 2.494539 0.000000 10 H 2.184116 1.089427 4.305919 2.458520 0.000000 11 S 5.184293 4.831558 5.385125 6.134205 5.620241 12 O 5.272657 5.297268 4.902223 6.188336 6.217138 13 O 5.062941 4.497248 5.715654 5.904770 5.063727 14 C 4.219903 3.676007 4.657598 5.306017 4.574399 15 H 4.917990 4.599634 4.920109 6.000667 5.560215 16 H 4.877352 4.043439 5.611275 5.935401 4.764436 17 C 3.673144 4.213460 2.637735 4.571654 5.300035 18 H 4.600473 4.915581 3.719643 5.560599 5.998497 19 H 4.042764 4.873637 2.438571 4.764041 5.932213 11 12 13 14 15 11 S 0.000000 12 O 1.409535 0.000000 13 O 1.407826 2.628294 0.000000 14 C 2.892912 3.334531 3.530883 0.000000 15 H 3.000153 3.090082 3.992386 1.080504 0.000000 16 H 3.225761 3.993425 3.632527 1.079793 1.801864 17 C 3.775057 3.064422 4.677308 2.942052 2.703255 18 H 3.485376 2.710835 4.623129 2.703149 2.094196 19 H 4.570102 3.634509 5.464962 4.022552 3.725444 16 17 18 19 16 H 0.000000 17 C 4.021614 0.000000 18 H 3.725797 1.081951 0.000000 19 H 5.102176 1.080753 1.800654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980901 0.6903230 0.5981673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3248449711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813660186E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074675 0.000068290 -0.000019651 2 6 -0.000176173 0.000064792 0.000019730 3 1 0.000010177 0.000019674 -0.000022427 4 6 0.000041741 0.000029037 -0.000097831 5 6 -0.000258289 0.000015304 0.000152368 6 6 -0.000173684 -0.000034436 0.000128226 7 6 -0.000012013 0.000001144 -0.000037136 8 1 -0.000026446 -0.000015832 0.000028943 9 1 -0.000013786 -0.000009127 0.000022867 10 1 0.000008688 0.000005111 -0.000006916 11 16 0.000420991 -0.000229161 -0.000089456 12 8 0.000492049 -0.000180291 0.000092939 13 8 0.000097741 0.000010399 -0.000136607 14 6 -0.000101041 0.000133253 0.000024174 15 1 -0.000017990 0.000010623 0.000004913 16 1 -0.000003382 0.000014841 0.000000409 17 6 -0.000176142 0.000084490 -0.000048837 18 1 -0.000018287 0.000009979 -0.000017710 19 1 -0.000019476 0.000001914 0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492049 RMS 0.000120078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023934907 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70841 # 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 -0.644174 -0.238974 0.975222 2 6 0 -1.016111 1.110886 0.474437 3 1 0 -1.144303 -2.365030 0.841011 4 6 0 -1.458018 -1.374854 0.509935 5 6 0 -2.227023 1.210040 -0.357562 6 6 0 -2.938030 0.124891 -0.719376 7 6 0 -2.534347 -1.206239 -0.282220 8 1 0 -2.513943 2.212318 -0.677090 9 1 0 -3.826575 0.198550 -1.343997 10 1 0 -3.135624 -2.048186 -0.623427 11 16 0 2.231449 -0.377955 -0.431883 12 8 0 2.280122 1.028040 -0.516143 13 8 0 1.855359 -1.459965 -1.250085 14 6 0 0.389900 -0.445661 1.811143 15 1 0 0.997421 0.348698 2.220288 16 1 0 0.659679 -1.420936 2.187891 17 6 0 -0.284855 2.208015 0.733996 18 1 0 0.633488 2.199410 1.306045 19 1 0 -0.539577 3.192377 0.367769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487025 0.000000 3 H 2.188209 3.497543 0.000000 4 C 1.472772 2.524964 1.090173 0.000000 5 C 2.526136 1.472536 3.923007 2.832948 0.000000 6 C 2.875037 2.468026 3.442669 2.439442 1.346844 7 C 2.467695 2.871696 2.129946 1.347006 2.436909 8 H 3.497857 2.186932 5.013249 3.923240 1.090405 9 H 3.962055 3.469549 4.305902 3.394514 2.134182 10 H 3.469330 3.959467 2.492053 2.133599 3.392974 11 S 3.204445 3.685744 4.118790 3.936115 4.733416 12 O 3.518664 3.442857 5.008142 4.560749 4.513605 13 O 3.562369 4.222392 3.766935 3.752783 4.958968 14 C 1.345657 2.487265 2.641764 2.443633 3.780597 15 H 2.142517 2.771865 3.722057 3.453276 4.217139 16 H 2.137202 3.486304 2.441260 2.702277 4.662018 17 C 2.484966 1.343799 4.654336 3.776700 2.441202 18 H 2.772649 2.144209 4.920459 4.217055 3.453834 19 H 3.486274 2.138005 5.610207 4.660830 2.702450 6 7 8 9 10 6 C 0.000000 7 C 1.458071 0.000000 8 H 2.130491 3.441347 0.000000 9 H 1.088618 2.184183 2.494600 0.000000 10 H 2.184150 1.089417 4.305956 2.458548 0.000000 11 S 5.201829 4.839553 5.411875 6.153371 5.624218 12 O 5.299632 5.312799 4.940798 6.218131 6.229364 13 O 5.076416 4.502295 5.736270 5.919786 5.064446 14 C 4.219500 3.675850 4.657087 5.305524 4.574334 15 H 4.917265 4.599322 4.919102 5.999801 5.560020 16 H 4.877017 4.043433 5.610751 5.934934 4.764585 17 C 3.673014 4.213079 2.638184 4.571628 5.299502 18 H 4.600186 4.914897 3.720123 5.560425 5.997594 19 H 4.042763 4.873337 2.439337 4.764189 5.931730 11 12 13 14 15 11 S 0.000000 12 O 1.409358 0.000000 13 O 1.407709 2.628548 0.000000 14 C 2.902938 3.340807 3.542245 0.000000 15 H 3.014110 3.097560 4.006345 1.080503 0.000000 16 H 3.228234 3.991882 3.640173 1.079760 1.801866 17 C 3.791873 3.087765 4.687341 2.942369 2.703767 18 H 3.495237 2.721007 4.627936 2.703860 2.096050 19 H 4.589695 3.662835 5.476993 4.022757 3.725682 16 17 18 19 16 H 0.000000 17 C 4.021845 0.000000 18 H 3.726291 1.081975 0.000000 19 H 5.102325 1.080729 1.800675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988336 0.6863420 0.5945501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0564421010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401992755E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066485 0.000059786 -0.000024802 2 6 -0.000158682 0.000059854 0.000009661 3 1 0.000008494 0.000020738 -0.000022560 4 6 0.000036425 0.000026419 -0.000097145 5 6 -0.000239016 0.000014717 0.000148213 6 6 -0.000167855 -0.000033810 0.000129731 7 6 -0.000016184 0.000005864 -0.000030837 8 1 -0.000023297 -0.000017013 0.000028815 9 1 -0.000011993 -0.000009149 0.000024158 10 1 0.000007181 0.000005690 -0.000006067 11 16 0.000389428 -0.000205550 -0.000069302 12 8 0.000440780 -0.000166662 0.000103241 13 8 0.000095282 0.000019674 -0.000123831 14 6 -0.000091464 0.000118814 0.000015150 15 1 -0.000016816 0.000008869 0.000003806 16 1 -0.000003032 0.000013498 -0.000000328 17 6 -0.000148681 0.000069165 -0.000067017 18 1 -0.000017837 0.000008057 -0.000020939 19 1 -0.000016249 0.000001040 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440780 RMS 0.000110121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027867731 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97417 # 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 -0.647564 -0.235449 0.973774 2 6 0 -1.024297 1.113886 0.475045 3 1 0 -1.135509 -2.363730 0.829539 4 6 0 -1.455881 -1.373682 0.504517 5 6 0 -2.240599 1.211062 -0.349388 6 6 0 -2.948121 0.124047 -0.712410 7 6 0 -2.535403 -1.207108 -0.283692 8 1 0 -2.534197 2.213378 -0.662617 9 1 0 -3.840429 0.196123 -1.331840 10 1 0 -3.132767 -2.050670 -0.627738 11 16 0 2.239588 -0.382721 -0.432955 12 8 0 2.298210 1.023065 -0.511494 13 8 0 1.859211 -1.459698 -1.255614 14 6 0 0.385038 -0.439326 1.812044 15 1 0 0.988852 0.356841 2.223155 16 1 0 0.657844 -1.414014 2.188043 17 6 0 -0.292696 2.211884 0.729641 18 1 0 0.629690 2.204290 1.295222 19 1 0 -0.551332 3.196013 0.365607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487066 0.000000 3 H 2.188259 3.497406 0.000000 4 C 1.472804 2.524902 1.090171 0.000000 5 C 2.526047 1.472591 3.923038 2.832991 0.000000 6 C 2.874894 2.467981 3.442703 2.439443 1.346838 7 C 2.467647 2.871609 2.129967 1.346993 2.436959 8 H 3.497701 2.186996 5.013260 3.923259 1.090389 9 H 3.961881 3.469542 4.305926 3.394490 2.134190 10 H 3.469309 3.959318 2.492128 2.133603 3.392984 11 S 3.215000 3.703680 4.112124 3.939207 4.755965 12 O 3.530929 3.467068 5.005914 4.568356 4.545592 13 O 3.571117 4.234753 3.759453 3.754370 4.976207 14 C 1.345559 2.487220 2.642103 2.443692 3.780151 15 H 2.142339 2.771602 3.722443 3.453280 4.216281 16 H 2.137183 3.486293 2.442050 2.702539 4.661604 17 C 2.484949 1.343748 4.653661 3.776237 2.441367 18 H 2.772550 2.144142 4.919308 4.216243 3.453955 19 H 3.486267 2.137972 5.609567 4.660431 2.702753 6 7 8 9 10 6 C 0.000000 7 C 1.458118 0.000000 8 H 2.130520 3.441411 0.000000 9 H 1.088624 2.184208 2.494678 0.000000 10 H 2.184184 1.089408 4.305997 2.458582 0.000000 11 S 5.219888 4.847931 5.438887 6.173302 5.628694 12 O 5.326593 5.328169 4.979140 6.248175 6.241544 13 O 5.090556 4.507889 5.757183 5.935777 5.065898 14 C 4.219029 3.675673 4.656470 5.304939 4.574267 15 H 4.916451 4.598977 4.917955 5.998814 5.559806 16 H 4.876601 4.043403 5.610112 5.934355 4.764734 17 C 3.672854 4.212610 2.638695 4.571587 5.298854 18 H 4.599862 4.914104 3.720671 5.560229 5.996545 19 H 4.042733 4.872946 2.440199 4.764328 5.931124 11 12 13 14 15 11 S 0.000000 12 O 1.409199 0.000000 13 O 1.407598 2.628792 0.000000 14 C 2.912487 3.346288 3.553149 0.000000 15 H 3.027576 3.104284 4.019847 1.080502 0.000000 16 H 3.230342 3.989693 3.647484 1.079728 1.801867 17 C 3.807370 3.109099 4.696004 2.942760 2.704466 18 H 3.502998 2.728273 4.630690 2.704749 2.098363 19 H 4.608066 3.689295 5.487688 4.023016 3.726064 16 17 18 19 16 H 0.000000 17 C 4.022138 0.000000 18 H 3.726935 1.082005 0.000000 19 H 5.102521 1.080705 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001517 0.6824183 0.5909703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8009893850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944376381E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059256 0.000051940 -0.000029242 2 6 -0.000142360 0.000056491 0.000000345 3 1 0.000006778 0.000021783 -0.000022731 4 6 0.000030676 0.000023813 -0.000096757 5 6 -0.000220587 0.000014557 0.000145091 6 6 -0.000162545 -0.000033455 0.000131269 7 6 -0.000019985 0.000010222 -0.000024900 8 1 -0.000020199 -0.000018151 0.000028827 9 1 -0.000009997 -0.000009234 0.000025578 10 1 0.000005741 0.000006141 -0.000005318 11 16 0.000361158 -0.000184091 -0.000051640 12 8 0.000394097 -0.000153296 0.000112467 13 8 0.000093499 0.000028188 -0.000112252 14 6 -0.000083378 0.000105489 0.000007606 15 1 -0.000015761 0.000007290 0.000002831 16 1 -0.000002790 0.000012195 -0.000000889 17 6 -0.000123727 0.000053775 -0.000084222 18 1 -0.000018089 0.000006090 -0.000024295 19 1 -0.000013277 0.000000254 -0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394097 RMS 0.000101426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032531240 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23992 # 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 -0.650821 -0.232123 0.971944 2 6 0 -1.032167 1.116684 0.475193 3 1 0 -1.126684 -2.362472 0.817416 4 6 0 -1.453800 -1.372557 0.498786 5 6 0 -2.254318 1.212067 -0.340851 6 6 0 -2.958679 0.123316 -0.704799 7 6 0 -2.536832 -1.207866 -0.284973 8 1 0 -2.554628 2.214424 -0.647451 9 1 0 -3.855081 0.193914 -1.318470 10 1 0 -3.130480 -2.052911 -0.631769 11 16 0 2.247749 -0.387325 -0.433714 12 8 0 2.315655 1.018233 -0.506062 13 8 0 1.863275 -1.459073 -1.261105 14 6 0 0.380266 -0.433306 1.812575 15 1 0 0.980352 0.364597 2.225771 16 1 0 0.655994 -1.407428 2.187820 17 6 0 -0.299599 2.215323 0.723910 18 1 0 0.627240 2.208538 1.282251 19 1 0 -0.561978 3.199201 0.361952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487100 0.000000 3 H 2.188313 3.497224 0.000000 4 C 1.472836 2.524807 1.090166 0.000000 5 C 2.525929 1.472643 3.923068 2.833037 0.000000 6 C 2.874719 2.467916 3.442744 2.439449 1.346834 7 C 2.467580 2.871481 2.129998 1.346981 2.437008 8 H 3.497501 2.187064 5.013266 3.923278 1.090372 9 H 3.961664 3.469521 4.305957 3.394466 2.134201 10 H 3.469276 3.959118 2.492221 2.133610 3.392988 11 S 3.225161 3.721022 4.105280 3.942297 4.778627 12 O 3.542298 3.490053 5.003045 4.575412 4.577065 13 O 3.579468 4.246510 3.751831 3.756021 4.993638 14 C 1.345465 2.487173 2.642521 2.443774 3.779620 15 H 2.142168 2.771352 3.722898 3.453300 4.215310 16 H 2.137162 3.486276 2.442961 2.702829 4.661099 17 C 2.484928 1.343698 4.652851 3.775678 2.441550 18 H 2.772464 2.144089 4.917972 4.215304 3.454098 19 H 3.486254 2.137938 5.608792 4.659940 2.703082 6 7 8 9 10 6 C 0.000000 7 C 1.458168 0.000000 8 H 2.130558 3.441479 0.000000 9 H 1.088629 2.184236 2.494775 0.000000 10 H 2.184219 1.089397 4.306042 2.458623 0.000000 11 S 5.238428 4.856709 5.466041 6.193961 5.633715 12 O 5.353408 5.343316 5.017024 6.278335 6.253648 13 O 5.105358 4.514076 5.778323 5.952751 5.068165 14 C 4.218478 3.675474 4.655729 5.304245 4.574197 15 H 4.915529 4.598593 4.916640 5.997682 5.559570 16 H 4.876093 4.043348 5.609338 5.933647 4.764884 17 C 3.672657 4.212040 2.639279 4.571528 5.298073 18 H 4.599493 4.913182 3.721299 5.560005 5.995321 19 H 4.042673 4.872453 2.441175 4.764462 5.930376 11 12 13 14 15 11 S 0.000000 12 O 1.409056 0.000000 13 O 1.407494 2.629027 0.000000 14 C 2.921544 3.350937 3.563569 0.000000 15 H 3.040484 3.110175 4.032819 1.080502 0.000000 16 H 3.232141 3.986892 3.654488 1.079698 1.801866 17 C 3.821367 3.128164 4.703137 2.943237 2.705373 18 H 3.508432 2.732332 4.631179 2.705842 2.101199 19 H 4.625021 3.713603 5.496880 4.023337 3.726605 16 17 18 19 16 H 0.000000 17 C 4.022501 0.000000 18 H 3.727746 1.082044 0.000000 19 H 5.102772 1.080682 1.800723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020652 0.6785656 0.5874459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5598150498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447391520E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052892 0.000044792 -0.000033118 2 6 -0.000127046 0.000054819 -0.000008281 3 1 0.000005052 0.000022747 -0.000022925 4 6 0.000024539 0.000021247 -0.000096699 5 6 -0.000202959 0.000014796 0.000142951 6 6 -0.000157791 -0.000033239 0.000132879 7 6 -0.000023438 0.000014171 -0.000019199 8 1 -0.000017176 -0.000019191 0.000028945 9 1 -0.000007805 -0.000009355 0.000027122 10 1 0.000004367 0.000006451 -0.000004655 11 16 0.000336036 -0.000164730 -0.000036088 12 8 0.000351775 -0.000140304 0.000120856 13 8 0.000092322 0.000036003 -0.000101870 14 6 -0.000076530 0.000093236 0.000001231 15 1 -0.000014797 0.000005896 0.000001969 16 1 -0.000002637 0.000010928 -0.000001304 17 6 -0.000101381 0.000038141 -0.000100557 18 1 -0.000019064 0.000004057 -0.000027768 19 1 -0.000010576 -0.000000464 -0.000003488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351775 RMS 0.000093970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037970087 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50565 # 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 -0.653934 -0.229034 0.969729 2 6 0 -1.039655 1.119249 0.474852 3 1 0 -1.117917 -2.361274 0.804680 4 6 0 -1.451818 -1.371495 0.492763 5 6 0 -2.268100 1.213053 -0.331966 6 6 0 -2.969670 0.122713 -0.696535 7 6 0 -2.538663 -1.208503 -0.286041 8 1 0 -2.575107 2.215461 -0.631618 9 1 0 -3.870483 0.191956 -1.303875 10 1 0 -3.128831 -2.054879 -0.635485 11 16 0 2.255899 -0.391725 -0.434151 12 8 0 2.332330 1.013596 -0.499837 13 8 0 1.867559 -1.458071 -1.266533 14 6 0 0.375585 -0.427661 1.812741 15 1 0 0.971958 0.371893 2.228116 16 1 0 0.654090 -1.401242 2.187253 17 6 0 -0.305469 2.218273 0.716736 18 1 0 0.626224 2.212061 1.267039 19 1 0 -0.571384 3.201890 0.356721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487128 0.000000 3 H 2.188371 3.496991 0.000000 4 C 1.472866 2.524679 1.090158 0.000000 5 C 2.525778 1.472695 3.923097 2.833087 0.000000 6 C 2.874508 2.467831 3.442793 2.439459 1.346830 7 C 2.467492 2.871308 2.130040 1.346971 2.437056 8 H 3.497252 2.187137 5.013267 3.923297 1.090351 9 H 3.961400 3.469485 4.305996 3.394440 2.134216 10 H 3.469227 3.958862 2.492334 2.133619 3.392987 11 S 3.234884 3.737648 4.098348 3.945413 4.801284 12 O 3.552679 3.511619 4.999572 4.581887 4.607811 13 O 3.587385 4.257569 3.744164 3.757776 5.011187 14 C 1.345374 2.487124 2.643028 2.443884 3.778992 15 H 2.142002 2.771112 3.723432 3.453338 4.214207 16 H 2.137139 3.486253 2.444009 2.703152 4.660493 17 C 2.484903 1.343649 4.651887 3.775012 2.441754 18 H 2.772389 2.144051 4.916421 4.214218 3.454265 19 H 3.486235 2.137903 5.607866 4.659348 2.703444 6 7 8 9 10 6 C 0.000000 7 C 1.458221 0.000000 8 H 2.130607 3.441551 0.000000 9 H 1.088632 2.184266 2.494895 0.000000 10 H 2.184254 1.089387 4.306092 2.458670 0.000000 11 S 5.257382 4.865890 5.493180 6.215277 5.639321 12 O 5.379923 5.358172 5.054185 6.308443 6.265638 13 O 5.120797 4.520890 5.799589 5.970688 5.071323 14 C 4.217833 3.675247 4.654843 5.303425 4.574121 15 H 4.914479 4.598161 4.915128 5.996379 5.559308 16 H 4.875480 4.043266 5.608411 5.932791 4.765038 17 C 3.672421 4.211355 2.639947 4.571450 5.297141 18 H 4.599071 4.912110 3.722019 5.559748 5.993898 19 H 4.042580 4.871847 2.442286 4.764592 5.929471 11 12 13 14 15 11 S 0.000000 12 O 1.408930 0.000000 13 O 1.407395 2.629253 0.000000 14 C 2.930085 3.354712 3.573466 0.000000 15 H 3.052750 3.115144 4.045175 1.080501 0.000000 16 H 3.233678 3.983514 3.661199 1.079668 1.801865 17 C 3.833698 3.144723 4.708600 2.943812 2.706512 18 H 3.511351 2.732941 4.629229 2.707165 2.104618 19 H 4.640375 3.735489 5.504420 4.023728 3.727319 16 17 18 19 16 H 0.000000 17 C 4.022942 0.000000 18 H 3.728744 1.082092 0.000000 19 H 5.103084 1.080660 1.800752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045868 0.6748001 0.5839968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3343038099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917429173E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047290 0.000038371 -0.000036566 2 6 -0.000112598 0.000054865 -0.000016241 3 1 0.000003349 0.000023561 -0.000023112 4 6 0.000018066 0.000018733 -0.000096947 5 6 -0.000186147 0.000015376 0.000141659 6 6 -0.000153586 -0.000033008 0.000134576 7 6 -0.000026573 0.000017669 -0.000013653 8 1 -0.000014263 -0.000020064 0.000029126 9 1 -0.000005453 -0.000009477 0.000028762 10 1 0.000003059 0.000006610 -0.000004049 11 16 0.000313918 -0.000147352 -0.000022329 12 8 0.000313549 -0.000127821 0.000128620 13 8 0.000091692 0.000043164 -0.000092669 14 6 -0.000070683 0.000082010 -0.000004262 15 1 -0.000013895 0.000004699 0.000001205 16 1 -0.000002544 0.000009696 -0.000001616 17 6 -0.000081723 0.000022159 -0.000116080 18 1 -0.000020720 0.000001949 -0.000031310 19 1 -0.000008156 -0.000001138 -0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313918 RMS 0.000087721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044333291 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77137 # 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 -0.656891 -0.226219 0.967137 2 6 0 -1.046699 1.121553 0.474001 3 1 0 -1.109309 -2.360154 0.791392 4 6 0 -1.449978 -1.370511 0.486481 5 6 0 -2.281848 1.214020 -0.322764 6 6 0 -2.981036 0.122254 -0.687632 7 6 0 -2.540919 -1.209009 -0.286873 8 1 0 -2.595475 2.216493 -0.615172 9 1 0 -3.886556 0.190282 -1.288074 10 1 0 -3.127884 -2.056549 -0.638846 11 16 0 2.264006 -0.395884 -0.434261 12 8 0 2.348107 1.009203 -0.492826 13 8 0 1.872064 -1.456681 -1.271871 14 6 0 0.371008 -0.422447 1.812543 15 1 0 0.963720 0.378659 2.230159 16 1 0 0.652107 -1.395516 2.186364 17 6 0 -0.310237 2.220682 0.708088 18 1 0 0.626687 2.214774 1.249556 19 1 0 -0.579444 3.204036 0.349870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487152 0.000000 3 H 2.188435 3.496704 0.000000 4 C 1.472895 2.524514 1.090146 0.000000 5 C 2.525593 1.472745 3.923125 2.833141 0.000000 6 C 2.874255 2.467722 3.442852 2.439474 1.346828 7 C 2.467382 2.871087 2.130093 1.346964 2.437104 8 H 3.496949 2.187213 5.013263 3.923315 1.090328 9 H 3.961083 3.469433 4.306042 3.394412 2.134233 10 H 3.469163 3.958546 2.492469 2.133631 3.392979 11 S 3.244124 3.753441 4.091434 3.948587 4.823796 12 O 3.561990 3.531584 4.995549 4.587759 4.637602 13 O 3.594831 4.267849 3.736563 3.759680 5.028761 14 C 1.345286 2.487071 2.643633 2.444024 3.778254 15 H 2.141841 2.770878 3.724056 3.453396 4.212951 16 H 2.137112 3.486225 2.445212 2.703514 4.659774 17 C 2.484874 1.343599 4.650754 3.774227 2.441982 18 H 2.772325 2.144025 4.914628 4.212967 3.454458 19 H 3.486211 2.137866 5.606774 4.658645 2.703845 6 7 8 9 10 6 C 0.000000 7 C 1.458278 0.000000 8 H 2.130667 3.441630 0.000000 9 H 1.088634 2.184298 2.495039 0.000000 10 H 2.184291 1.089375 4.306147 2.458724 0.000000 11 S 5.276659 4.875468 5.520127 6.237146 5.645541 12 O 5.405959 5.372658 5.090336 6.338302 6.277471 13 O 5.136823 4.528353 5.820856 5.989528 5.075435 14 C 4.217081 3.674989 4.653797 5.302463 4.574040 15 H 4.913283 4.597676 4.913391 5.994883 5.559015 16 H 4.874753 4.043154 5.607317 5.931773 4.765198 17 C 3.672139 4.210542 2.640710 4.571351 5.296043 18 H 4.598588 4.910869 3.722841 5.559452 5.992251 19 H 4.042454 4.871118 2.443548 4.764721 5.928394 11 12 13 14 15 11 S 0.000000 12 O 1.408820 0.000000 13 O 1.407302 2.629470 0.000000 14 C 2.938073 3.357569 3.582795 0.000000 15 H 3.064277 3.119096 4.056818 1.080500 0.000000 16 H 3.234989 3.979592 3.667619 1.079640 1.801865 17 C 3.844230 3.158586 4.712289 2.944494 2.707899 18 H 3.511636 2.729942 4.624731 2.708738 2.108671 19 H 4.653976 3.754728 5.510192 4.024196 3.728217 16 17 18 19 16 H 0.000000 17 C 4.023468 0.000000 18 H 3.729940 1.082151 0.000000 19 H 5.103461 1.080638 1.800786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077185 0.6711392 0.5806436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1257525994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360579494E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042395 0.000032678 -0.000039696 2 6 -0.000098915 0.000056476 -0.000023569 3 1 0.000001705 0.000024141 -0.000023259 4 6 0.000011352 0.000016319 -0.000097429 5 6 -0.000170183 0.000016198 0.000141039 6 6 -0.000149924 -0.000032571 0.000136375 7 6 -0.000029435 0.000020653 -0.000008196 8 1 -0.000011502 -0.000020697 0.000029297 9 1 -0.000003005 -0.000009558 0.000030439 10 1 0.000001821 0.000006615 -0.000003478 11 16 0.000294654 -0.000131781 -0.000010105 12 8 0.000279123 -0.000116034 0.000135932 13 8 0.000091547 0.000049736 -0.000084597 14 6 -0.000065586 0.000071744 -0.000009145 15 1 -0.000013020 0.000003701 0.000000519 16 1 -0.000002498 0.000008505 -0.000001850 17 6 -0.000064770 0.000005888 -0.000130788 18 1 -0.000022947 -0.000000218 -0.000034823 19 1 -0.000006021 -0.000001793 -0.000006667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294654 RMS 0.000082633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051160598 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03707 # 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 -0.659682 -0.223708 0.964180 2 6 0 -1.053245 1.123574 0.472632 3 1 0 -1.100966 -2.359128 0.777645 4 6 0 -1.448323 -1.369618 0.479990 5 6 0 -2.295456 1.214969 -0.313295 6 6 0 -2.992705 0.121951 -0.678123 7 6 0 -2.543613 -1.209378 -0.287446 8 1 0 -2.615562 2.217525 -0.598204 9 1 0 -3.903190 0.188916 -1.271130 10 1 0 -3.127693 -2.057900 -0.641808 11 16 0 2.272031 -0.399771 -0.434047 12 8 0 2.362873 1.005098 -0.485055 13 8 0 1.876781 -1.454900 -1.277095 14 6 0 0.366556 -0.417713 1.811975 15 1 0 0.955702 0.384836 2.231858 16 1 0 0.650036 -1.390302 2.185169 17 6 0 -0.313870 2.222511 0.697983 18 1 0 0.628614 2.216615 1.229857 19 1 0 -0.586096 3.205607 0.341405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487172 0.000000 3 H 2.188503 3.496359 0.000000 4 C 1.472924 2.524312 1.090131 0.000000 5 C 2.525369 1.472794 3.923153 2.833201 0.000000 6 C 2.873959 2.467588 3.442919 2.439492 1.346827 7 C 2.467248 2.870815 2.130158 1.346958 2.437152 8 H 3.496588 2.187293 5.013253 3.923333 1.090302 9 H 3.960709 3.469363 4.306096 3.394381 2.134254 10 H 3.469083 3.958167 2.492630 2.133645 3.392965 11 S 3.252841 3.768302 4.084653 3.951848 4.846019 12 O 3.570165 3.549797 4.991053 4.593017 4.666216 13 O 3.601776 4.277281 3.729151 3.761774 5.046254 14 C 1.345199 2.487015 2.644344 2.444196 3.777398 15 H 2.141682 2.770647 3.724776 3.453475 4.211527 16 H 2.137081 3.486190 2.446581 2.703919 4.658936 17 C 2.484840 1.343548 4.649439 3.773314 2.442234 18 H 2.772267 2.144010 4.912572 4.211536 3.454678 19 H 3.486181 2.137828 5.605504 4.657824 2.704290 6 7 8 9 10 6 C 0.000000 7 C 1.458338 0.000000 8 H 2.130740 3.441716 0.000000 9 H 1.088634 2.184333 2.495210 0.000000 10 H 2.184328 1.089362 4.306209 2.458785 0.000000 11 S 5.296151 4.885426 5.546687 6.259442 5.652395 12 O 5.431339 5.386702 5.125192 6.367701 6.289105 13 O 5.153361 4.536472 5.841981 6.009180 5.080547 14 C 4.216215 3.674696 4.652577 5.301346 4.573952 15 H 4.911927 4.597132 4.911408 5.993175 5.558690 16 H 4.873902 4.043013 5.606042 5.930582 4.765367 17 C 3.671809 4.209595 2.641574 4.571229 5.294767 18 H 4.598039 4.909446 3.723772 5.559114 5.990363 19 H 4.042294 4.870259 2.444975 4.764852 5.927135 11 12 13 14 15 11 S 0.000000 12 O 1.408727 0.000000 13 O 1.407214 2.629678 0.000000 14 C 2.945466 3.359467 3.591503 0.000000 15 H 3.074960 3.121934 4.067649 1.080500 0.000000 16 H 3.236095 3.975154 3.673738 1.079612 1.801867 17 C 3.852886 3.169641 4.714153 2.945291 2.709545 18 H 3.509255 2.723298 4.617657 2.710576 2.113388 19 H 4.665721 3.771165 5.514130 4.024745 3.729304 16 17 18 19 16 H 0.000000 17 C 4.024083 0.000000 18 H 3.731344 1.082220 0.000000 19 H 5.103906 1.080617 1.800825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114492 0.6675996 0.5774059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9351952889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782480897E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038134 0.000027712 -0.000042626 2 6 -0.000085958 0.000059317 -0.000030287 3 1 0.000000163 0.000024414 -0.000023323 4 6 0.000004472 0.000014031 -0.000098017 5 6 -0.000155152 0.000017133 0.000140827 6 6 -0.000146735 -0.000031741 0.000138223 7 6 -0.000032087 0.000023065 -0.000002761 8 1 -0.000008956 -0.000021024 0.000029401 9 1 -0.000000552 -0.000009555 0.000032079 10 1 0.000000662 0.000006475 -0.000002921 11 16 0.000278066 -0.000117791 0.000000859 12 8 0.000248196 -0.000105081 0.000142884 13 8 0.000091816 0.000055715 -0.000077629 14 6 -0.000061009 0.000062353 -0.000013651 15 1 -0.000012142 0.000002906 -0.000000100 16 1 -0.000002476 0.000007366 -0.000002046 17 6 -0.000050449 -0.000010447 -0.000144613 18 1 -0.000025550 -0.000002403 -0.000038167 19 1 -0.000004177 -0.000002444 -0.000008133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278066 RMS 0.000078629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058193525 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30278 # 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 -0.662297 -0.221520 0.960877 2 6 0 -1.059258 1.125300 0.470750 3 1 0 -1.092996 -2.358207 0.763553 4 6 0 -1.446897 -1.368825 0.473347 5 6 0 -2.308819 1.215900 -0.303622 6 6 0 -3.004593 0.121812 -0.668061 7 6 0 -2.546752 -1.209606 -0.287738 8 1 0 -2.635193 2.218561 -0.580832 9 1 0 -3.920255 0.187876 -1.253141 10 1 0 -3.128295 -2.058921 -0.644324 11 16 0 2.279941 -0.403361 -0.433520 12 8 0 2.376542 1.001312 -0.476571 13 8 0 1.881700 -1.452738 -1.282184 14 6 0 0.362259 -0.413492 1.811030 15 1 0 0.947980 0.390384 2.233161 16 1 0 0.647886 -1.385634 2.183673 17 6 0 -0.316382 2.223739 0.686492 18 1 0 0.631925 2.217548 1.208077 19 1 0 -0.591331 3.206589 0.331390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487188 0.000000 3 H 2.188577 3.495955 0.000000 4 C 1.472953 2.524071 1.090111 0.000000 5 C 2.525108 1.472842 3.923179 2.833266 0.000000 6 C 2.873616 2.467430 3.442996 2.439515 1.346828 7 C 2.467088 2.870493 2.130236 1.346953 2.437200 8 H 3.496167 2.187377 5.013238 3.923351 1.090273 9 H 3.960274 3.469275 4.306157 3.394345 2.134278 10 H 3.468985 3.957723 2.492816 2.133664 3.392944 11 S 3.261008 3.782163 4.078125 3.955230 4.867812 12 O 3.577167 3.566162 4.986178 4.597671 4.693460 13 O 3.608205 4.285824 3.722060 3.764105 5.063562 14 C 1.345113 2.486954 2.645164 2.444402 3.776417 15 H 2.141523 2.770414 3.725598 3.453577 4.209926 16 H 2.137047 3.486149 2.448124 2.704369 4.657974 17 C 2.484801 1.343494 4.647935 3.772269 2.442513 18 H 2.772214 2.144004 4.910243 4.209917 3.454925 19 H 3.486147 2.137788 5.604051 4.656883 2.704782 6 7 8 9 10 6 C 0.000000 7 C 1.458402 0.000000 8 H 2.130826 3.441809 0.000000 9 H 1.088632 2.184369 2.495408 0.000000 10 H 2.184367 1.089349 4.306278 2.458852 0.000000 11 S 5.315743 4.895738 5.572676 6.282020 5.659888 12 O 5.455897 5.400245 5.158494 6.396436 6.300508 13 O 5.170321 4.545242 5.862820 6.029522 5.086685 14 C 4.215227 3.674367 4.651175 5.300067 4.573857 15 H 4.910402 4.596525 4.909167 5.991245 5.558329 16 H 4.872924 4.042842 5.604580 5.929210 4.765546 17 C 3.671429 4.208507 2.642541 4.571084 5.293307 18 H 4.597419 4.907833 3.724817 5.558732 5.988224 19 H 4.042101 4.869267 2.446573 4.764986 5.925689 11 12 13 14 15 11 S 0.000000 12 O 1.408649 0.000000 13 O 1.407131 2.629875 0.000000 14 C 2.952221 3.360375 3.599542 0.000000 15 H 3.084694 3.123567 4.077570 1.080499 0.000000 16 H 3.236998 3.970222 3.679533 1.079586 1.801872 17 C 3.859660 3.177874 4.714205 2.946205 2.711454 18 H 3.504277 2.713108 4.608073 2.712682 2.118777 19 H 4.675578 3.784748 5.516233 4.025376 3.730579 16 17 18 19 16 H 0.000000 17 C 4.024790 0.000000 18 H 3.732956 1.082300 0.000000 19 H 5.104422 1.080596 1.800871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157542 0.6641947 0.5742992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7632126990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188148000E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034469 0.000023424 -0.000045441 2 6 -0.000073757 0.000062896 -0.000036435 3 1 -0.000001243 0.000024329 -0.000023267 4 6 -0.000002468 0.000011905 -0.000098547 5 6 -0.000141157 0.000018040 0.000140729 6 6 -0.000143926 -0.000030379 0.000140050 7 6 -0.000034610 0.000024878 0.000002666 8 1 -0.000006682 -0.000021003 0.000029380 9 1 0.000001800 -0.000009430 0.000033599 10 1 -0.000000412 0.000006211 -0.000002350 11 16 0.000263916 -0.000105126 0.000010718 12 8 0.000220477 -0.000095174 0.000149495 13 8 0.000092461 0.000061163 -0.000071640 14 6 -0.000056724 0.000053746 -0.000017993 15 1 -0.000011234 0.000002307 -0.000000665 16 1 -0.000002455 0.000006290 -0.000002236 17 6 -0.000038612 -0.000026437 -0.000157386 18 1 -0.000028294 -0.000004534 -0.000041172 19 1 -0.000002610 -0.000003105 -0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263916 RMS 0.000075593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064914257 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56849 # 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 -0.664735 -0.219664 0.957254 2 6 0 -1.064722 1.126730 0.468376 3 1 0 -1.085498 -2.357398 0.749246 4 6 0 -1.445737 -1.368136 0.466618 5 6 0 -2.321841 1.216816 -0.293818 6 6 0 -3.016614 0.121842 -0.657512 7 6 0 -2.550331 -1.209691 -0.287730 8 1 0 -2.654214 2.219606 -0.563195 9 1 0 -3.937610 0.187172 -1.234234 10 1 0 -3.129714 -2.059607 -0.646352 11 16 0 2.287711 -0.406646 -0.432694 12 8 0 2.389073 0.997861 -0.467435 13 8 0 1.886806 -1.450213 -1.287120 14 6 0 0.358153 -0.409799 1.809690 15 1 0 0.940629 0.395284 2.234002 16 1 0 0.645682 -1.381530 2.181870 17 6 0 -0.317832 2.224367 0.673730 18 1 0 0.636482 2.217571 1.184427 19 1 0 -0.595203 3.206987 0.319939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188656 3.495492 0.000000 4 C 1.472982 2.523793 1.090087 0.000000 5 C 2.524808 1.472889 3.923204 2.833337 0.000000 6 C 2.873227 2.467246 3.443082 2.439541 1.346830 7 C 2.466904 2.870121 2.130326 1.346950 2.437249 8 H 3.495687 2.187464 5.013216 3.923369 1.090240 9 H 3.959778 3.469169 4.306225 3.394305 2.134306 10 H 3.468871 3.957215 2.493029 2.133685 3.392917 11 S 3.268616 3.794994 4.071972 3.958770 4.889058 12 O 3.582994 3.580650 4.981036 4.601757 4.719194 13 O 3.614114 4.293474 3.715422 3.766720 5.080590 14 C 1.345027 2.486889 2.646094 2.444642 3.775313 15 H 2.141364 2.770177 3.726520 3.453700 4.208146 16 H 2.137009 3.486102 2.449839 2.704866 4.656889 17 C 2.484757 1.343437 4.646245 3.771094 2.442818 18 H 2.772163 2.144006 4.907641 4.208109 3.455198 19 H 3.486107 2.137745 5.602417 4.655822 2.705320 6 7 8 9 10 6 C 0.000000 7 C 1.458471 0.000000 8 H 2.130925 3.441911 0.000000 9 H 1.088627 2.184407 2.495634 0.000000 10 H 2.184408 1.089335 4.306353 2.458926 0.000000 11 S 5.335326 4.906379 5.597933 6.304737 5.668018 12 O 5.479506 5.413252 5.190045 6.424338 6.311666 13 O 5.187609 4.554648 5.883238 6.050425 5.093861 14 C 4.214117 3.674001 4.649592 5.298625 4.573754 15 H 4.908706 4.595855 4.906664 5.989089 5.557934 16 H 4.871820 4.042642 5.602934 5.927660 4.765736 17 C 3.671000 4.207281 2.643612 4.570917 5.291666 18 H 4.596730 4.906032 3.725972 5.558306 5.985837 19 H 4.041876 4.868145 2.448341 4.765126 5.924060 11 12 13 14 15 11 S 0.000000 12 O 1.408588 0.000000 13 O 1.407054 2.630060 0.000000 14 C 2.958292 3.360274 3.606865 0.000000 15 H 3.093378 3.123916 4.086492 1.080499 0.000000 16 H 3.237684 3.964811 3.684969 1.079561 1.801883 17 C 3.864617 3.183381 4.712526 2.947235 2.713617 18 H 3.496878 2.699614 4.596139 2.715050 2.124816 19 H 4.683589 3.795538 5.516568 4.026089 3.732036 16 17 18 19 16 H 0.000000 17 C 4.025586 0.000000 18 H 3.734770 1.082393 0.000000 19 H 5.105005 1.080576 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205977 0.6609323 0.5713329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6097966741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\IRC PM6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581798819E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031369 0.000019732 -0.000048209 2 6 -0.000062444 0.000066609 -0.000042050 3 1 -0.000002489 0.000023876 -0.000023068 4 6 -0.000009379 0.000009981 -0.000098838 5 6 -0.000128293 0.000018780 0.000140435 6 6 -0.000141397 -0.000028407 0.000141786 7 6 -0.000037079 0.000026104 0.000008101 8 1 -0.000004707 -0.000020631 0.000029173 9 1 0.000003965 -0.000009165 0.000034909 10 1 -0.000001394 0.000005854 -0.000001752 11 16 0.000251954 -0.000093542 0.000019632 12 8 0.000195717 -0.000086446 0.000155682 13 8 0.000093419 0.000066085 -0.000066526 14 6 -0.000052524 0.000045837 -0.000022344 15 1 -0.000010278 0.000001872 -0.000001196 16 1 -0.000002428 0.000005298 -0.000002441 17 6 -0.000029049 -0.000041550 -0.000168871 18 1 -0.000030911 -0.000006526 -0.000043661 19 1 -0.000001314 -0.000003760 -0.000010760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251954 RMS 0.000073373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070842546 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83421 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83421 2 -0.00761 -9.56849 3 -0.00757 -9.30278 4 -0.00753 -9.03707 5 -0.00748 -8.77137 6 -0.00744 -8.50565 7 -0.00739 -8.23992 8 -0.00733 -7.97417 9 -0.00727 -7.70841 10 -0.00721 -7.44263 11 -0.00714 -7.17684 12 -0.00706 -6.91105 13 -0.00698 -6.64524 14 -0.00689 -6.37943 15 -0.00679 -6.11362 16 -0.00667 -5.84780 17 -0.00655 -5.58199 18 -0.00642 -5.31617 19 -0.00627 -5.05036 20 -0.00611 -4.78454 21 -0.00594 -4.51873 22 -0.00574 -4.25292 23 -0.00553 -3.98710 24 -0.00529 -3.72129 25 -0.00503 -3.45547 26 -0.00474 -3.18965 27 -0.00442 -2.92384 28 -0.00407 -2.65802 29 -0.00369 -2.39221 30 -0.00327 -2.12639 31 -0.00282 -1.86058 32 -0.00234 -1.59477 33 -0.00185 -1.32895 34 -0.00135 -1.06314 35 -0.00087 -0.79734 36 -0.00044 -0.53155 37 -0.00013 -0.26579 38 0.00000 0.00000 39 -0.00017 0.26579 40 -0.00080 0.53150 41 -0.00207 0.79727 42 -0.00416 1.06306 43 -0.00722 1.32887 44 -0.01127 1.59469 45 -0.01623 1.86051 46 -0.02187 2.12634 47 -0.02794 2.39216 48 -0.03415 2.65799 49 -0.04017 2.92379 50 -0.04573 3.18956 51 -0.05055 3.45518 52 -0.05445 3.72044 53 -0.05742 3.98506 54 -0.05964 4.24948 55 -0.06132 4.51407 56 -0.06263 4.77870 57 -0.06370 5.04372 58 -0.06462 5.30911 59 -0.06543 5.57467 60 -0.06614 5.84029 61 -0.06677 6.10594 62 -0.06733 6.37160 63 -0.06783 6.63728 64 -0.06829 6.90298 65 -0.06870 7.16870 66 -0.06907 7.43445 67 -0.06941 7.70022 68 -0.06972 7.96601 69 -0.06999 8.23181 70 -0.07024 8.49762 71 -0.07047 8.76344 72 -0.07067 9.02927 73 -0.07085 9.29511 74 -0.07101 9.56095 75 -0.07115 9.82679 76 -0.07127 10.09263 77 -0.07138 10.35847 78 -0.07147 10.62430 79 -0.07155 10.89013 80 -0.07161 11.15595 81 -0.07167 11.42177 82 -0.07172 11.68759 83 -0.07176 11.95341 84 -0.07180 12.21924 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664735 -0.219664 0.957254 2 6 0 -1.064722 1.126730 0.468376 3 1 0 -1.085498 -2.357398 0.749246 4 6 0 -1.445737 -1.368136 0.466618 5 6 0 -2.321841 1.216816 -0.293818 6 6 0 -3.016614 0.121842 -0.657512 7 6 0 -2.550331 -1.209691 -0.287730 8 1 0 -2.654214 2.219606 -0.563195 9 1 0 -3.937610 0.187172 -1.234234 10 1 0 -3.129714 -2.059607 -0.646352 11 16 0 2.287711 -0.406646 -0.432694 12 8 0 2.389073 0.997861 -0.467435 13 8 0 1.886806 -1.450213 -1.287120 14 6 0 0.358153 -0.409799 1.809690 15 1 0 0.940629 0.395284 2.234002 16 1 0 0.645682 -1.381530 2.181870 17 6 0 -0.317832 2.224367 0.673730 18 1 0 0.636482 2.217571 1.184427 19 1 0 -0.595203 3.206987 0.319939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188656 3.495492 0.000000 4 C 1.472982 2.523793 1.090087 0.000000 5 C 2.524808 1.472889 3.923204 2.833337 0.000000 6 C 2.873227 2.467246 3.443082 2.439541 1.346830 7 C 2.466904 2.870121 2.130326 1.346950 2.437249 8 H 3.495687 2.187464 5.013216 3.923369 1.090240 9 H 3.959778 3.469169 4.306225 3.394305 2.134306 10 H 3.468871 3.957215 2.493029 2.133685 3.392917 11 S 3.268616 3.794994 4.071972 3.958770 4.889058 12 O 3.582994 3.580650 4.981036 4.601757 4.719194 13 O 3.614114 4.293474 3.715422 3.766720 5.080590 14 C 1.345027 2.486889 2.646094 2.444642 3.775313 15 H 2.141364 2.770177 3.726520 3.453700 4.208146 16 H 2.137009 3.486102 2.449839 2.704866 4.656889 17 C 2.484757 1.343437 4.646245 3.771094 2.442818 18 H 2.772163 2.144006 4.907641 4.208109 3.455198 19 H 3.486107 2.137745 5.602417 4.655822 2.705320 6 7 8 9 10 6 C 0.000000 7 C 1.458471 0.000000 8 H 2.130925 3.441911 0.000000 9 H 1.088627 2.184407 2.495634 0.000000 10 H 2.184408 1.089335 4.306353 2.458926 0.000000 11 S 5.335326 4.906379 5.597933 6.304737 5.668018 12 O 5.479506 5.413252 5.190045 6.424338 6.311666 13 O 5.187609 4.554648 5.883238 6.050425 5.093861 14 C 4.214117 3.674001 4.649592 5.298625 4.573754 15 H 4.908706 4.595855 4.906664 5.989089 5.557934 16 H 4.871820 4.042642 5.602934 5.927660 4.765736 17 C 3.671000 4.207281 2.643612 4.570917 5.291666 18 H 4.596730 4.906032 3.725972 5.558306 5.985837 19 H 4.041876 4.868145 2.448341 4.765126 5.924060 11 12 13 14 15 11 S 0.000000 12 O 1.408588 0.000000 13 O 1.407054 2.630060 0.000000 14 C 2.958292 3.360274 3.606865 0.000000 15 H 3.093378 3.123916 4.086492 1.080499 0.000000 16 H 3.237684 3.964811 3.684969 1.079561 1.801883 17 C 3.864617 3.183381 4.712526 2.947235 2.713617 18 H 3.496878 2.699614 4.596139 2.715050 2.124816 19 H 4.683589 3.795538 5.516568 4.026089 3.732036 16 17 18 19 16 H 0.000000 17 C 4.025586 0.000000 18 H 3.734770 1.082393 0.000000 19 H 5.105005 1.080576 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205977 0.6609323 0.5713329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.01823 0.01251 0.40023 -0.30725 0.29361 2 1PX 0.00881 0.00233 -0.04883 -0.13804 0.05033 3 1PY 0.00034 0.00471 0.01947 -0.08327 -0.18909 4 1PZ -0.00164 0.00091 -0.04007 -0.09098 0.06341 5 2 C 1S 0.01040 0.01493 0.39358 -0.28285 -0.31950 6 1PX 0.00462 0.00379 -0.02572 -0.15567 0.04932 7 1PY -0.00272 0.00008 -0.06308 -0.05135 -0.18740 8 1PZ 0.00082 0.00117 -0.00886 -0.08682 0.06719 9 3 H 1S 0.00315 0.00024 0.10889 0.02854 0.17154 10 4 C 1S 0.00683 0.00339 0.34926 0.13146 0.37514 11 1PX 0.00339 -0.00023 -0.03236 -0.15697 0.02317 12 1PY 0.00278 0.00264 0.11108 -0.02188 0.01762 13 1PZ 0.00056 0.00041 -0.02674 -0.10601 0.02010 14 5 C 1S 0.00278 0.00643 0.34581 0.15448 -0.37248 15 1PX 0.00171 0.00240 0.04197 -0.12157 -0.04048 16 1PY -0.00092 -0.00100 -0.10522 -0.12270 -0.01891 17 1PZ 0.00075 0.00135 0.03142 -0.06579 -0.01727 18 6 C 1S 0.00169 0.00387 0.32765 0.37680 -0.15846 19 1PX 0.00118 0.00171 0.10530 0.04473 -0.02931 20 1PY -0.00002 0.00055 0.00385 -0.03977 -0.14289 21 1PZ 0.00061 0.00102 0.06582 0.03079 -0.00682 22 7 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 23 1PX 0.00159 0.00074 0.07404 0.00099 0.09880 24 1PY 0.00077 0.00146 0.08851 0.06952 -0.07102 25 1PZ 0.00071 0.00058 0.04565 -0.00208 0.07238 26 8 H 1S 0.00074 0.00222 0.10787 0.03914 -0.17280 27 9 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 28 10 H 1S 0.00045 0.00066 0.09679 0.14244 0.07287 29 11 S 1S 0.63527 0.00622 -0.01093 0.00347 0.00213 30 1PX -0.06368 0.09326 -0.01219 0.01765 -0.00939 31 1PY 0.06875 0.46092 -0.01291 0.00935 -0.00098 32 1PZ -0.18307 0.15316 0.00891 -0.01741 0.01424 33 1D 0 -0.03374 -0.03673 0.00193 -0.00192 0.00029 34 1D+1 0.02015 -0.01969 -0.00052 0.00106 -0.00111 35 1D-1 0.05588 -0.05392 -0.00008 0.00005 -0.00134 36 1D+2 -0.09151 -0.03020 0.00392 -0.00404 0.00174 37 1D-2 0.03652 -0.01517 -0.00093 0.00144 -0.00031 38 12 O 1S 0.44302 0.58855 -0.02884 0.02651 -0.00677 39 1PX -0.02905 -0.00700 -0.00367 0.00847 -0.00042 40 1PY -0.25538 -0.18138 0.01142 -0.00969 -0.00067 41 1PZ -0.02097 0.02182 0.00321 -0.00778 0.00237 42 13 O 1S 0.45506 -0.58057 0.00087 0.00363 -0.01258 43 1PX 0.06765 -0.05460 -0.00328 0.00489 -0.00439 44 1PY 0.21230 -0.11858 -0.00230 0.00255 -0.00285 45 1PZ 0.13712 -0.12051 0.00160 -0.00308 0.00210 46 14 C 1S 0.01958 0.01210 0.19476 -0.34392 0.29740 47 1PX 0.00284 0.00026 -0.08330 0.07207 -0.08073 48 1PY 0.00180 0.00568 0.02005 -0.04841 -0.03985 49 1PZ -0.01044 -0.00268 -0.07023 0.06828 -0.06102 50 15 H 1S 0.01080 0.00972 0.06964 -0.15132 0.08668 51 16 H 1S 0.00823 0.00230 0.06491 -0.11860 0.13662 52 17 C 1S 0.00741 0.01337 0.19022 -0.31913 -0.32479 53 1PX 0.00092 0.00090 -0.05625 0.02952 0.09152 54 1PY -0.00426 -0.00510 -0.09134 0.09948 0.05576 55 1PZ -0.00014 -0.00011 -0.01478 -0.00559 0.04144 56 18 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09754 57 19 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 6 7 8 9 10 O O O O O Eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S -0.13588 -0.17200 0.22648 0.03215 0.19027 2 1PX -0.14333 0.20254 -0.05521 -0.00798 -0.07449 3 1PY 0.01586 0.03614 0.29425 -0.03584 -0.17457 4 1PZ -0.12390 0.15263 -0.07955 0.01452 -0.06114 5 2 C 1S 0.14343 -0.16529 0.21776 -0.04310 -0.20024 6 1PX 0.11814 0.17935 0.11773 0.02275 0.17119 7 1PY 0.14840 0.16476 -0.26692 0.00271 -0.03140 8 1PZ 0.03304 0.07754 0.11864 0.01540 0.08828 9 3 H 1S 0.11832 -0.08482 -0.24915 0.01738 0.07929 10 4 C 1S 0.28772 -0.20907 -0.27790 0.02329 0.14046 11 1PX -0.14710 -0.12054 -0.03251 0.03478 0.22330 12 1PY -0.06341 -0.07816 0.20373 0.00831 0.09455 13 1PZ -0.10127 -0.07500 -0.03697 0.02827 0.14487 14 5 C 1S -0.29033 -0.20605 -0.27724 -0.01326 -0.13667 15 1PX 0.14933 -0.12529 0.08525 -0.04115 -0.21949 16 1PY 0.08916 -0.05107 -0.17657 -0.01365 -0.12613 17 1PZ 0.08131 -0.07795 0.06991 -0.02343 -0.12920 18 6 C 1S -0.29146 0.28324 0.09937 0.03942 0.23893 19 1PX 0.00261 -0.10747 -0.02360 -0.01960 -0.11417 20 1PY -0.20412 -0.18876 -0.22798 0.02077 0.09791 21 1PZ 0.01298 -0.05752 0.00025 -0.01240 -0.07575 22 7 C 1S 0.28852 0.28688 0.08854 -0.03695 -0.23436 23 1PX 0.11677 -0.18453 -0.14942 -0.00006 0.01660 24 1PY -0.14387 0.03401 0.14482 0.02033 0.16159 25 1PZ 0.08449 -0.12342 -0.10798 0.00107 0.00499 26 8 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 27 9 H 1S -0.14228 0.19119 0.04953 0.03256 0.19588 28 10 H 1S 0.14134 0.19402 0.04210 -0.02647 -0.19017 29 11 S 1S -0.00913 0.01255 -0.01964 -0.51290 0.07590 30 1PX 0.00893 -0.01320 0.00246 -0.02007 0.00356 31 1PY 0.00285 -0.00516 0.00522 0.02393 -0.00150 32 1PZ -0.01614 0.02118 -0.01463 -0.06132 -0.00714 33 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 34 1D+1 0.00113 -0.00085 0.00054 0.00415 0.00021 35 1D-1 0.00084 0.00081 0.00041 0.00874 -0.00120 36 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 37 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 38 12 O 1S 0.01228 -0.01867 0.01398 0.51509 -0.07656 39 1PX -0.00028 -0.01182 0.00179 0.01702 -0.00882 40 1PY 0.00380 0.00266 0.00558 0.29764 -0.04232 41 1PZ -0.00322 0.01375 -0.00684 -0.01906 -0.00158 42 13 O 1S 0.01107 -0.00689 0.01717 0.51328 -0.08373 43 1PX 0.00285 -0.00341 0.00059 -0.08596 0.01532 44 1PY 0.00093 -0.00022 -0.00253 -0.21108 0.04090 45 1PZ -0.00445 0.00701 -0.01067 -0.18950 0.02813 46 14 C 1S -0.34333 0.29928 -0.17335 -0.01078 -0.25053 47 1PX 0.02782 0.08751 -0.09431 -0.04217 -0.16771 48 1PY 0.00631 0.03447 0.14130 -0.00797 -0.03286 49 1PZ 0.01995 0.06321 -0.09254 -0.00513 -0.14778 50 15 H 1S -0.13748 0.20104 -0.07785 -0.02314 -0.21095 51 16 H 1S -0.15337 0.14705 -0.19031 -0.01060 -0.16143 52 17 C 1S 0.34843 0.29544 -0.16559 0.04506 0.25606 53 1PX -0.02634 0.08366 0.00473 0.02978 0.16048 54 1PY -0.02418 0.05182 -0.18058 0.02922 0.14401 55 1PZ -0.01216 0.04015 0.03789 0.01007 0.05446 56 18 H 1S 0.13792 0.19518 -0.07074 0.04056 0.20810 57 19 H 1S 0.15371 0.14369 -0.18255 0.03126 0.16738 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01823 2 1PX -0.13937 0.06291 0.12066 -0.04084 -0.01442 3 1PY 0.01772 0.30126 -0.01065 0.03908 -0.00437 4 1PZ -0.10012 -0.00520 0.12684 0.08652 -0.04515 5 2 C 1S -0.09341 -0.03171 -0.21603 -0.00165 0.00095 6 1PX -0.08102 0.20390 -0.11982 0.00315 -0.01453 7 1PY -0.13096 -0.16871 -0.12414 0.00690 -0.03151 8 1PZ -0.03894 0.15849 -0.01870 0.07272 -0.01182 9 3 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 10 4 C 1S -0.00349 0.07411 -0.17572 0.01103 -0.00227 11 1PX -0.13081 -0.17892 -0.10348 -0.06348 0.03140 12 1PY 0.23262 -0.20350 0.19308 -0.00706 0.01796 13 1PZ -0.10182 -0.12679 -0.06387 0.01499 0.00560 14 5 C 1S -0.01808 0.07320 0.17264 -0.00960 0.00682 15 1PX 0.03902 -0.26002 -0.05133 -0.04924 0.01407 16 1PY -0.29040 -0.02254 0.19979 -0.01601 0.03589 17 1PZ 0.04539 -0.14781 -0.02872 0.00623 0.00188 18 6 C 1S -0.02278 -0.03006 -0.18596 0.00675 -0.01074 19 1PX 0.31287 -0.00718 0.14801 -0.01238 -0.02516 20 1PY 0.01230 0.32371 -0.01837 0.03805 -0.01532 21 1PZ 0.19851 -0.01967 0.10048 0.01979 -0.02029 22 7 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 23 1PX 0.22647 0.18849 -0.07795 0.02646 -0.02640 24 1PY 0.27751 -0.22851 -0.11883 -0.00368 -0.01907 25 1PZ 0.13679 0.13086 -0.04062 0.05604 -0.02564 26 8 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02418 27 9 H 1S -0.25382 0.00660 -0.21684 0.00468 0.01681 28 10 H 1S -0.27068 0.00628 0.19501 -0.02457 0.02840 29 11 S 1S 0.00450 0.00196 -0.00090 -0.00100 0.12080 30 1PX -0.01111 -0.04271 0.00038 0.55896 0.18898 31 1PY -0.00510 0.00798 0.00484 -0.03578 -0.21402 32 1PZ 0.02632 0.02768 -0.02493 -0.22333 0.47231 33 1D 0 -0.00001 -0.00061 0.00203 0.02416 -0.06066 34 1D+1 0.00023 0.00161 0.00029 -0.03187 -0.01389 35 1D-1 0.00315 0.00390 -0.00059 -0.00424 0.07078 36 1D+2 -0.00017 0.00104 0.00172 -0.00933 -0.05803 37 1D-2 -0.00124 -0.00422 -0.00144 0.01442 0.03548 38 12 O 1S 0.00168 -0.00953 -0.00483 -0.00844 0.10019 39 1PX -0.01514 -0.04882 -0.00391 0.50203 0.22298 40 1PY 0.00952 0.00344 0.00082 -0.05156 0.06027 41 1PZ 0.02761 0.03701 -0.01658 -0.20253 0.51364 42 13 O 1S 0.00698 0.01002 -0.01065 -0.00138 0.07180 43 1PX -0.00726 -0.03119 0.00799 0.50322 0.14109 44 1PY -0.00928 -0.00482 0.01999 -0.02988 -0.38930 45 1PZ 0.00948 0.00665 -0.00968 -0.20088 0.38417 46 14 C 1S 0.08665 -0.03334 -0.02768 0.03038 -0.02563 47 1PX 0.22055 0.06575 -0.26261 -0.05262 0.03428 48 1PY 0.01481 0.34723 0.11898 0.04112 -0.00081 49 1PZ 0.18499 -0.00157 -0.21802 0.07574 -0.02592 50 15 H 1S 0.18244 0.18277 -0.10546 0.03131 -0.00065 51 16 H 1S 0.11092 -0.20374 -0.18999 -0.00366 -0.00892 52 17 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 53 1PX 0.18772 0.23050 0.14934 -0.02778 0.02605 54 1PY 0.18097 -0.17719 0.33632 0.00143 0.02148 55 1PZ 0.06148 0.16803 0.02723 0.03405 0.00649 56 18 H 1S 0.17808 0.17825 0.11295 -0.00777 0.02060 57 19 H 1S 0.10451 -0.18914 0.19941 0.00511 0.00576 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S -0.00613 0.05471 -0.05181 -0.00090 -0.01797 2 1PX 0.00341 -0.19527 0.27271 0.05583 -0.23585 3 1PY 0.00947 -0.04048 -0.10012 0.08003 0.03520 4 1PZ 0.00329 -0.12375 0.20813 0.13583 0.31524 5 2 C 1S 0.00804 -0.03524 -0.05931 -0.01182 0.02026 6 1PX 0.00440 0.09516 0.21787 -0.18044 -0.19674 7 1PY -0.00856 0.03292 0.34931 0.02308 0.05918 8 1PZ 0.00217 0.07483 0.05201 -0.01176 0.34180 9 3 H 1S 0.00848 -0.28126 -0.11128 0.11395 0.00865 10 4 C 1S -0.00790 0.06623 -0.01424 0.07821 -0.00966 11 1PX -0.00005 -0.14195 -0.20181 -0.05881 -0.20511 12 1PY -0.01850 0.40500 0.03998 -0.13605 -0.00786 13 1PZ -0.00010 -0.09604 -0.13559 0.02877 0.29055 14 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00873 15 1PX -0.00148 -0.10312 -0.15043 0.09823 -0.17494 16 1PY -0.01989 0.44738 -0.05780 -0.04004 0.00835 17 1PZ -0.00011 -0.07134 -0.10898 0.12344 0.30661 18 6 C 1S -0.00177 -0.03845 0.04360 0.06863 0.00277 19 1PX 0.01394 -0.29741 0.20208 -0.12795 -0.17519 20 1PY 0.01382 -0.10686 0.02416 -0.06677 0.01958 21 1PZ 0.00708 -0.15524 0.11702 -0.01786 0.29806 22 7 C 1S 0.00123 0.02200 0.05514 -0.06303 -0.00063 23 1PX -0.00667 0.17518 0.22652 0.06507 -0.19371 24 1PY -0.01557 0.11528 0.20658 0.10578 0.01230 25 1PZ -0.00484 0.13684 0.14080 0.09858 0.28509 26 8 H 1S -0.01031 0.30486 -0.00821 -0.09938 -0.00899 27 9 H 1S -0.01148 0.21715 -0.14970 0.12463 -0.00492 28 10 H 1S 0.01296 -0.15330 -0.21491 -0.14888 -0.00103 29 11 S 1S -0.00337 -0.00429 0.00754 -0.00176 0.00368 30 1PX -0.07145 -0.02386 -0.01082 -0.03631 -0.05800 31 1PY -0.33562 -0.00777 -0.02029 -0.02034 0.00270 32 1PZ -0.13765 -0.01177 0.04998 0.01492 0.03565 33 1D 0 0.02990 0.00318 -0.01011 -0.00288 -0.01208 34 1D+1 0.01451 0.00237 0.00030 0.00437 0.00881 35 1D-1 0.03664 0.00022 0.00460 0.00510 0.00657 36 1D+2 0.02436 0.00300 -0.00648 -0.00042 -0.00961 37 1D-2 0.00935 -0.00088 0.00565 0.00481 0.00416 38 12 O 1S 0.32807 0.01238 0.01349 0.02151 -0.00462 39 1PX 0.00203 -0.01995 0.00678 -0.01252 -0.06442 40 1PY 0.55084 0.02472 0.00333 0.03065 -0.01917 41 1PZ -0.12974 -0.01437 0.04417 0.01297 0.05724 42 13 O 1S -0.33693 -0.01507 0.00414 -0.01584 -0.00031 43 1PX 0.17887 -0.01101 -0.01760 -0.03269 -0.08073 44 1PY 0.36145 0.03034 -0.03932 0.01775 -0.00511 45 1PZ 0.38718 0.01042 0.05814 0.05460 0.06344 46 14 C 1S 0.00229 0.01624 0.02360 0.03347 -0.01984 47 1PX -0.00614 0.14866 -0.24011 -0.03335 -0.18708 48 1PY -0.02949 0.03775 -0.03791 0.49871 -0.09157 49 1PZ 0.00540 0.13979 -0.21795 -0.02001 0.18708 50 15 H 1S -0.01634 0.12357 -0.17084 0.24701 -0.07384 51 16 H 1S 0.02106 0.03973 -0.06992 -0.31663 0.06296 52 17 C 1S -0.00106 -0.02597 0.01457 -0.03831 0.01483 53 1PX 0.02476 -0.07694 -0.25112 -0.28485 -0.04980 54 1PY -0.02184 -0.04211 -0.26413 0.31914 -0.02026 55 1PZ 0.01323 -0.01822 -0.08909 -0.15974 0.26646 56 18 H 1S 0.02081 -0.06285 -0.18874 -0.23304 0.06301 57 19 H 1S -0.02188 -0.01338 -0.10273 0.27882 -0.06196 21 22 23 24 25 O O O O O Eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 1 1 C 1S 0.06439 -0.06406 -0.01028 0.00204 0.02349 2 1PX -0.02524 0.22050 0.03802 -0.00419 0.02082 3 1PY 0.17967 0.13109 0.05942 -0.03099 0.36702 4 1PZ -0.03265 0.12436 -0.00014 0.00292 -0.09612 5 2 C 1S 0.06431 0.06279 0.00830 -0.00048 0.01835 6 1PX 0.05293 -0.22741 -0.02582 -0.00413 0.17931 7 1PY -0.15644 -0.10900 -0.04687 0.02574 -0.26702 8 1PZ 0.05271 -0.14605 0.02117 -0.01020 0.21142 9 3 H 1S -0.15415 0.02911 0.03761 -0.02342 0.23567 10 4 C 1S -0.06592 -0.01766 -0.00492 0.00056 -0.02609 11 1PX -0.21496 -0.22021 -0.00258 -0.00339 0.04204 12 1PY 0.05366 -0.18390 -0.06600 0.02996 -0.30447 13 1PZ -0.14888 -0.18333 -0.05189 0.00509 -0.02241 14 5 C 1S -0.07444 0.02000 0.00589 -0.00169 -0.02969 15 1PX -0.09283 0.29953 0.02589 0.00244 -0.21607 16 1PY -0.22643 0.09699 0.05120 -0.02661 0.21581 17 1PZ -0.04393 0.13715 0.00842 0.00303 -0.07747 18 6 C 1S -0.01048 0.02680 0.00494 -0.00168 0.02051 19 1PX -0.12720 -0.20866 -0.00143 -0.00726 0.12452 20 1PY 0.35615 -0.13409 -0.06081 0.03053 -0.22521 21 1PZ -0.10049 -0.16625 -0.02178 -0.00321 0.13321 22 7 C 1S -0.02001 -0.02741 -0.00013 -0.00088 0.02047 23 1PX 0.14884 0.24393 0.04507 -0.00271 -0.03205 24 1PY -0.34101 0.11755 0.06028 -0.03207 0.27650 25 1PZ 0.11339 0.11541 -0.02218 0.00724 -0.06310 26 8 H 1S -0.16698 -0.01931 0.03490 -0.02334 0.23629 27 9 H 1S 0.13433 0.23155 0.01093 0.00715 -0.15293 28 10 H 1S 0.10393 -0.23561 -0.05451 0.02004 -0.14386 29 11 S 1S -0.00029 0.00437 0.00106 -0.00023 0.00000 30 1PX -0.02155 0.01157 0.00072 0.01280 -0.00249 31 1PY -0.00370 0.00609 -0.00057 0.06815 0.00325 32 1PZ 0.01824 -0.00195 -0.00052 0.02086 0.00538 33 1D 0 -0.00864 0.01011 -0.03921 0.09671 0.01254 34 1D+1 0.00207 -0.00719 0.04498 0.05523 -0.00193 35 1D-1 -0.00680 0.01425 -0.07376 0.14315 0.01820 36 1D+2 -0.00288 -0.00381 0.05081 0.08163 0.00093 37 1D-2 0.00820 -0.02745 0.17425 0.04841 -0.01777 38 12 O 1S 0.00389 -0.00561 -0.00108 0.00152 0.00336 39 1PX 0.00817 -0.08575 0.63078 0.26284 -0.05395 40 1PY -0.01315 0.00868 -0.05324 0.12872 0.01664 41 1PZ -0.01327 0.05738 -0.24509 0.62221 0.07309 42 13 O 1S 0.00269 0.00251 0.00088 -0.00245 0.00004 43 1PX -0.04939 0.10558 -0.62701 -0.12471 0.06562 44 1PY -0.02250 0.00367 0.04204 0.54902 0.03422 45 1PZ 0.03890 -0.06391 0.23471 -0.39407 -0.06204 46 14 C 1S 0.02920 0.03764 0.00247 -0.00032 -0.02538 47 1PX -0.03004 -0.17266 -0.00995 -0.00290 0.07103 48 1PY -0.29114 -0.17923 -0.03681 0.00397 -0.18540 49 1PZ 0.01300 -0.16375 -0.02083 -0.00439 0.01684 50 15 H 1S -0.17243 -0.19745 -0.03261 0.00356 -0.10699 51 16 H 1S 0.20847 0.07009 0.02265 -0.00703 0.15656 52 17 C 1S 0.02249 -0.03816 0.00079 -0.00020 -0.02548 53 1PX -0.21004 0.28091 0.05021 -0.01700 -0.11005 54 1PY 0.23635 0.05192 0.02134 -0.01170 0.18090 55 1PZ -0.16859 0.10839 0.06170 -0.01014 -0.05208 56 18 H 1S -0.20064 0.20581 0.04352 -0.00785 -0.12719 57 19 H 1S 0.25368 -0.07080 -0.00949 -0.00402 0.17223 26 27 28 29 30 O O O O V Eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 -0.02976 1 1 C 1S -0.00599 -0.00444 0.00035 0.00154 0.00717 2 1PX 0.30017 0.04365 -0.04258 0.12095 0.18440 3 1PY -0.07421 -0.05450 0.00898 -0.01505 -0.02351 4 1PZ -0.36433 -0.05732 0.04716 -0.16860 -0.22452 5 2 C 1S -0.00191 -0.00320 0.00113 0.00345 -0.00452 6 1PX 0.01633 -0.26647 -0.02398 -0.12235 0.10680 7 1PY 0.00819 0.11787 0.00744 0.02989 -0.03277 8 1PZ -0.08814 0.40873 0.04909 0.20451 -0.18958 9 3 H 1S -0.02415 -0.02860 0.00123 -0.00489 -0.00192 10 4 C 1S -0.00142 0.00810 0.00039 0.00333 -0.00638 11 1PX 0.01562 0.27388 -0.04114 -0.20974 0.18608 12 1PY 0.02304 0.02850 0.00266 0.02004 -0.01680 13 1PZ -0.03451 -0.39250 0.06222 0.31041 -0.28024 14 5 C 1S 0.00842 0.00120 -0.00201 0.00223 0.00622 15 1PX -0.19165 -0.09636 0.04483 0.19465 0.18871 16 1PY 0.00416 -0.01725 -0.00550 -0.02494 -0.02004 17 1PZ 0.37116 0.19821 -0.08223 -0.30795 -0.29063 18 6 C 1S -0.00217 0.00288 0.00049 0.00053 -0.00162 19 1PX -0.27841 0.01509 0.05627 0.17794 -0.15668 20 1PY 0.04089 0.02701 -0.00419 -0.01270 0.01228 21 1PZ 0.41742 -0.04321 -0.08610 -0.28256 0.24954 22 7 C 1S 0.00187 -0.00094 -0.00037 0.00013 0.00260 23 1PX -0.11777 0.26096 -0.01322 -0.17106 -0.18652 24 1PY -0.01375 -0.04387 0.00135 0.00902 0.00984 25 1PZ 0.19419 -0.37770 0.01746 0.25686 0.28378 26 8 H 1S -0.02148 -0.03267 0.00037 -0.00463 0.00138 27 9 H 1S 0.01408 0.01317 -0.00199 -0.00141 0.00001 28 10 H 1S 0.01012 0.01827 -0.00008 -0.00087 -0.00099 29 11 S 1S 0.04775 0.00131 0.50349 -0.08100 0.02085 30 1PX 0.01815 -0.00710 0.09224 -0.03355 0.15277 31 1PY -0.01130 -0.00207 -0.10528 0.01406 -0.00891 32 1PZ 0.02110 0.00281 0.26037 -0.02747 -0.08861 33 1D 0 0.02189 0.00486 0.12754 -0.01223 -0.01113 34 1D+1 -0.01240 -0.00390 -0.03725 -0.00097 0.01142 35 1D-1 -0.02888 0.00193 -0.18377 0.02454 -0.00422 36 1D+2 0.03743 -0.00001 0.26610 -0.03664 0.01586 37 1D-2 -0.01078 -0.01186 -0.11487 0.01505 -0.01332 38 12 O 1S 0.00507 0.00354 0.00914 0.00404 -0.00269 39 1PX 0.05177 -0.03649 -0.04550 0.02302 -0.09211 40 1PY 0.06100 0.00709 0.45240 -0.06085 0.02394 41 1PZ -0.07761 0.00618 -0.18875 -0.00022 0.05829 42 13 O 1S 0.00541 -0.00059 0.00985 0.00152 -0.00787 43 1PX 0.01680 0.03574 -0.17745 0.05558 -0.09578 44 1PY -0.02318 0.00019 -0.20622 0.03614 -0.02129 45 1PZ -0.08475 -0.02438 -0.41263 0.03361 0.03326 46 14 C 1S 0.01231 0.00000 -0.01417 0.00107 -0.00135 47 1PX 0.31464 0.05615 -0.00504 0.30003 -0.27492 48 1PY -0.02290 -0.00611 -0.00187 -0.04249 0.03458 49 1PZ -0.38587 -0.07231 -0.00290 -0.34113 0.31916 50 15 H 1S 0.00770 0.00273 -0.00831 -0.00164 0.00665 51 16 H 1S -0.01911 -0.00642 -0.00455 0.00036 0.00744 52 17 C 1S -0.00201 0.00893 -0.00281 -0.00325 -0.00329 53 1PX 0.03120 -0.22447 -0.03620 -0.19980 -0.20399 54 1PY -0.01173 0.06193 0.01159 0.08292 0.08210 55 1PZ -0.06041 0.42004 0.04943 0.37701 0.38386 56 18 H 1S 0.00153 0.00755 -0.00421 0.00008 -0.00256 57 19 H 1S -0.00210 -0.01775 0.00216 0.00086 -0.00243 31 32 33 34 35 V V V V V Eigenvalues -- -0.01290 0.01531 0.03718 0.03973 0.09352 1 1 C 1S 0.00549 0.00123 0.00058 0.00030 0.00747 2 1PX 0.01176 -0.04152 0.32837 0.04832 0.27822 3 1PY -0.00234 0.00705 -0.05979 0.00212 -0.02604 4 1PZ -0.00346 0.04978 -0.39602 -0.05228 -0.31521 5 2 C 1S 0.00357 -0.00029 -0.00182 0.00005 0.00386 6 1PX -0.03097 0.01409 0.04165 -0.25466 -0.20192 7 1PY 0.00840 -0.00499 -0.01449 0.09536 0.08336 8 1PZ 0.05766 -0.02581 -0.05138 0.43049 0.37548 9 3 H 1S -0.00087 0.00122 -0.01023 -0.00236 -0.00938 10 4 C 1S 0.00250 -0.00040 -0.00283 0.00862 0.00691 11 1PX -0.04907 0.02439 -0.12744 0.25484 -0.18068 12 1PY 0.00510 -0.00270 0.00227 -0.00232 0.02260 13 1PZ 0.07541 -0.03647 0.17899 -0.35861 0.29771 14 5 C 1S -0.00112 -0.00033 0.01177 -0.00114 0.00296 15 1PX -0.05275 0.03539 -0.23916 0.02696 0.20383 16 1PY 0.00543 -0.00356 0.02416 -0.00328 -0.01147 17 1PZ 0.08317 -0.05926 0.42186 -0.05055 -0.29652 18 6 C 1S 0.00071 -0.00038 0.00026 0.00445 0.00890 19 1PX 0.05151 -0.03955 0.24886 0.11721 -0.17896 20 1PY -0.00392 0.00315 -0.02652 -0.00227 0.02857 21 1PZ -0.08180 0.06305 -0.39995 -0.18180 0.30390 22 7 C 1S 0.00031 -0.00065 0.00379 0.00354 0.00590 23 1PX 0.03392 -0.00229 -0.02094 -0.28997 0.20526 24 1PY -0.00173 0.00011 -0.00088 0.01902 -0.01168 25 1PZ -0.04988 0.00177 0.04359 0.43111 -0.28392 26 8 H 1S -0.00071 0.00088 -0.00187 -0.01095 -0.00987 27 9 H 1S 0.00001 -0.00026 0.00441 -0.00552 0.00373 28 10 H 1S -0.00014 0.00041 -0.00625 0.00064 0.00682 29 11 S 1S -0.01269 -0.16069 -0.00949 -0.00369 0.00081 30 1PX 0.71948 0.22320 -0.01488 -0.00668 -0.00527 31 1PY -0.05840 -0.26280 -0.03630 -0.00345 -0.00455 32 1PZ -0.26046 0.64868 0.09987 0.02176 0.01890 33 1D 0 -0.04415 0.00540 0.00074 0.00041 -0.00113 34 1D+1 0.05615 0.07546 0.00891 0.00130 0.00263 35 1D-1 0.00738 0.03849 0.00149 0.00101 -0.00001 36 1D+2 0.01777 -0.14551 -0.01683 -0.00466 -0.00225 37 1D-2 -0.02520 0.03903 0.00364 0.00309 0.00124 38 12 O 1S 0.00166 0.09817 0.01304 0.00090 0.00096 39 1PX -0.38842 -0.14162 0.00250 0.00670 0.00346 40 1PY 0.02218 -0.24273 -0.02890 -0.00732 -0.00376 41 1PZ 0.13780 -0.32134 -0.04225 -0.01192 -0.00711 42 13 O 1S 0.00307 0.09817 0.00970 0.00283 0.00169 43 1PX -0.38756 -0.00644 0.01717 0.00755 0.00366 44 1PY 0.04257 0.41698 0.04272 0.00965 0.00530 45 1PZ 0.14841 -0.10186 -0.02489 -0.00480 -0.00419 46 14 C 1S 0.01407 -0.00568 -0.01388 -0.00389 -0.02233 47 1PX 0.08138 0.00998 -0.28046 -0.03018 -0.13971 48 1PY -0.00886 -0.00019 0.03696 0.00395 0.01912 49 1PZ -0.09116 -0.02231 0.33925 0.04450 0.19919 50 15 H 1S 0.00708 -0.00444 0.00927 -0.00310 0.00290 51 16 H 1S 0.00359 -0.00442 0.00288 0.00420 0.00828 52 17 C 1S -0.00289 0.00486 0.00004 -0.00614 -0.01871 53 1PX 0.04140 -0.00659 -0.02985 0.22206 0.13888 54 1PY -0.01744 0.00349 0.01499 -0.07707 -0.02948 55 1PZ -0.08782 0.02557 0.06080 -0.40268 -0.22946 56 18 H 1S 0.00129 -0.00182 -0.00614 0.00805 0.00483 57 19 H 1S 0.00216 -0.00207 0.00388 0.00050 0.00337 36 37 38 39 40 V V V V V Eigenvalues -- 0.11225 0.13954 0.14317 0.15385 0.16796 1 1 C 1S 0.00122 0.14114 -0.18209 -0.37816 0.19175 2 1PX 0.00223 -0.05507 0.26322 0.18609 -0.14070 3 1PY -0.00121 0.52079 0.26659 -0.14402 -0.22320 4 1PZ -0.00515 -0.11502 0.21584 0.15142 -0.07494 5 2 C 1S 0.00016 -0.14318 -0.13013 0.38058 -0.18387 6 1PX -0.00101 -0.21859 0.36738 -0.10901 0.25082 7 1PY 0.00053 0.42759 0.02744 -0.29131 -0.01561 8 1PZ -0.00253 -0.22820 0.17578 -0.01486 0.15831 9 3 H 1S -0.00108 0.18757 0.00300 0.04949 0.13543 10 4 C 1S 0.00067 0.06438 0.18299 0.11910 -0.14929 11 1PX 0.00031 0.00199 0.26846 0.08231 -0.24919 12 1PY -0.00241 0.18838 0.31080 0.18801 -0.16024 13 1PZ -0.00172 0.00886 0.15563 0.04838 -0.16839 14 5 C 1S -0.00135 -0.06157 0.16491 -0.13671 0.15226 15 1PX -0.00235 -0.12247 0.33712 -0.20354 0.29732 16 1PY 0.00005 0.12643 0.01755 0.05408 0.12972 17 1PZ -0.00034 -0.06292 0.21822 -0.13154 0.16811 18 6 C 1S 0.00058 -0.06464 -0.01532 -0.18075 -0.15702 19 1PX 0.00043 -0.05972 0.08929 -0.15291 -0.03091 20 1PY -0.00042 0.24060 0.06922 0.32351 0.41153 21 1PZ -0.00071 -0.06039 0.04108 -0.11267 -0.04030 22 7 C 1S -0.00044 0.06589 -0.00306 0.18297 0.16536 23 1PX -0.00142 -0.09358 0.09661 -0.09770 -0.20984 24 1PY -0.00027 0.22418 0.04407 0.35284 0.31268 25 1PZ 0.00065 -0.07765 0.07506 -0.08165 -0.15261 26 8 H 1S -0.00017 -0.18853 0.00690 -0.04727 -0.14328 27 9 H 1S -0.00088 -0.06874 0.15843 -0.09203 0.07450 28 10 H 1S -0.00063 0.07043 0.16802 0.07270 -0.06884 29 11 S 1S 0.00039 -0.00030 -0.00001 -0.00022 0.00020 30 1PX 0.14433 0.00094 0.00127 -0.00075 0.00058 31 1PY 0.70689 -0.00086 0.00472 -0.00026 0.00135 32 1PZ 0.23700 -0.00007 0.00111 0.00130 -0.00077 33 1D 0 0.13663 -0.00053 0.00112 -0.00015 0.00069 34 1D+1 0.07691 0.00000 0.00038 -0.00027 0.00030 35 1D-1 0.20450 -0.00029 0.00198 0.00003 0.00061 36 1D+2 0.11278 -0.00059 0.00171 -0.00028 0.00080 37 1D-2 0.06474 0.00008 -0.00025 0.00026 -0.00029 38 12 O 1S -0.19637 -0.00002 -0.00070 0.00000 -0.00007 39 1PX -0.02807 0.00008 -0.00039 0.00050 -0.00073 40 1PY 0.32983 -0.00088 0.00289 -0.00056 0.00123 41 1PZ -0.14724 -0.00046 0.00076 -0.00078 0.00080 42 13 O 1S 0.19632 -0.00013 0.00122 0.00010 0.00013 43 1PX 0.12613 -0.00051 0.00080 0.00078 -0.00005 44 1PY 0.14537 0.00039 0.00074 0.00047 -0.00024 45 1PZ 0.30673 -0.00027 0.00208 -0.00047 0.00068 46 14 C 1S -0.00365 0.00906 -0.04992 0.07506 -0.04290 47 1PX -0.00971 -0.03782 0.12059 -0.04478 0.01359 48 1PY -0.00755 0.09363 0.04873 -0.02343 -0.05807 49 1PZ 0.00455 -0.03650 0.07910 -0.02213 0.00874 50 15 H 1S 0.00048 -0.09504 -0.14456 -0.01220 0.10122 51 16 H 1S 0.00137 0.16561 0.04964 -0.09776 -0.04214 52 17 C 1S -0.00720 -0.01198 -0.06150 -0.05886 0.02752 53 1PX -0.01243 -0.01933 0.11453 0.01865 0.03836 54 1PY 0.00127 0.10082 0.07416 -0.00110 -0.02803 55 1PZ 0.00263 -0.01855 0.06210 0.01649 0.01961 56 18 H 1S 0.00658 0.08871 -0.13053 0.03005 -0.10188 57 19 H 1S 0.00202 -0.15784 0.06195 0.09216 0.03769 41 42 43 44 45 V V V V V Eigenvalues -- 0.18938 0.19574 0.19906 0.21106 0.21447 1 1 C 1S 0.24896 0.27778 -0.06088 -0.19134 -0.04686 2 1PX 0.09942 0.26728 -0.07051 -0.20356 -0.08268 3 1PY -0.09786 0.01958 0.04247 0.03573 -0.05812 4 1PZ 0.11447 0.21804 -0.07911 -0.15867 -0.05907 5 2 C 1S 0.18921 -0.14911 -0.28472 0.13524 -0.09163 6 1PX -0.03124 -0.11230 -0.20461 0.14350 -0.11316 7 1PY 0.11619 -0.08835 -0.24625 0.15641 -0.16095 8 1PZ -0.06376 -0.05314 -0.05550 0.05879 -0.03767 9 3 H 1S -0.08121 -0.02367 0.21437 -0.06561 -0.30205 10 4 C 1S -0.26875 -0.04140 -0.26459 -0.12891 0.06866 11 1PX 0.22910 0.10167 0.10985 0.24270 0.11562 12 1PY -0.19657 -0.01714 0.06648 -0.05608 -0.23065 13 1PZ 0.15257 0.06586 0.07873 0.16963 0.08859 14 5 C 1S -0.24206 0.28025 -0.07134 0.19672 -0.00829 15 1PX -0.00399 -0.14769 0.01499 -0.11728 0.02267 16 1PY 0.29122 -0.17870 -0.12072 -0.08449 0.30745 17 1PZ -0.00775 -0.08188 0.00795 -0.06661 -0.00862 18 6 C 1S 0.14957 -0.24764 -0.24875 -0.27838 0.16570 19 1PX 0.20395 -0.23436 0.14565 0.01681 0.03909 20 1PY 0.22004 -0.13146 0.01408 -0.07843 0.11397 21 1PZ 0.10414 -0.13582 0.09096 0.01587 0.01849 22 7 C 1S 0.21347 0.27988 0.06367 0.37900 0.07085 23 1PX 0.29660 -0.02426 0.22658 0.04596 0.04311 24 1PY 0.03190 -0.03638 0.16166 -0.12881 -0.01524 25 1PZ 0.20721 -0.01754 0.14538 0.03347 0.02940 26 8 H 1S -0.08134 -0.12966 0.16389 -0.12438 -0.24554 27 9 H 1S 0.10223 -0.05357 0.36379 0.24034 -0.08405 28 10 H 1S 0.08457 -0.27539 0.22717 -0.33995 -0.02627 29 11 S 1S -0.00008 0.00058 -0.00090 -0.00068 0.00034 30 1PX -0.00148 -0.00108 0.00099 0.00102 0.00076 31 1PY -0.00146 0.00100 -0.00071 0.00076 0.00276 32 1PZ -0.00006 0.00113 -0.00038 -0.00139 0.00039 33 1D 0 0.00003 0.00079 -0.00052 0.00027 0.00063 34 1D+1 0.00007 0.00078 -0.00049 -0.00065 0.00030 35 1D-1 -0.00119 0.00024 -0.00021 0.00052 0.00154 36 1D+2 -0.00156 0.00016 -0.00034 0.00091 0.00198 37 1D-2 0.00060 -0.00014 0.00041 -0.00039 -0.00076 38 12 O 1S -0.00013 -0.00007 -0.00007 0.00005 0.00003 39 1PX 0.00069 -0.00008 0.00065 -0.00044 -0.00072 40 1PY -0.00119 0.00070 -0.00073 0.00040 0.00163 41 1PZ -0.00112 0.00028 -0.00095 0.00035 0.00163 42 13 O 1S -0.00040 0.00023 -0.00011 0.00007 0.00064 43 1PX 0.00016 0.00030 0.00035 0.00007 0.00001 44 1PY -0.00030 -0.00007 0.00043 0.00001 0.00012 45 1PZ -0.00093 0.00022 -0.00045 0.00042 0.00121 46 14 C 1S -0.15902 -0.18087 0.01357 0.05282 0.02872 47 1PX 0.18256 0.32460 -0.10462 -0.24799 -0.00595 48 1PY -0.14117 -0.01202 0.02224 0.04112 0.40689 49 1PZ 0.15300 0.26500 -0.08242 -0.21538 -0.04994 50 15 H 1S 0.08786 -0.12761 0.05145 0.13956 -0.29602 51 16 H 1S -0.11493 -0.03416 0.05347 0.11642 0.35735 52 17 C 1S -0.11529 0.13255 0.19210 -0.08677 0.07592 53 1PX 0.01206 -0.09344 -0.23326 0.14411 0.04911 54 1PY 0.18038 -0.14507 -0.32322 0.18137 -0.28154 55 1PZ -0.01719 -0.02083 -0.07194 0.04012 0.08373 56 18 H 1S 0.11049 -0.00521 0.07789 -0.08624 -0.13737 57 19 H 1S -0.08993 0.00121 0.04496 -0.02887 0.23262 46 47 48 49 50 V V V V V Eigenvalues -- 0.21705 0.22046 0.22288 0.22488 0.22668 1 1 C 1S 0.09973 0.05591 0.03458 0.05137 -0.02564 2 1PX 0.02148 -0.04307 -0.04626 -0.06647 0.07251 3 1PY -0.16741 -0.03429 -0.06698 -0.06251 -0.23384 4 1PZ 0.03401 -0.03097 -0.03882 -0.03862 0.09000 5 2 C 1S 0.17600 0.06971 0.10339 0.01359 0.12998 6 1PX -0.00646 -0.02499 -0.03178 0.09420 0.13083 7 1PY 0.12497 0.12835 0.02128 0.06955 -0.10771 8 1PZ -0.02380 -0.03543 -0.01478 0.04746 0.09181 9 3 H 1S 0.20184 0.37351 -0.08493 -0.23951 0.29397 10 4 C 1S -0.14992 -0.31166 0.07250 -0.02599 -0.15678 11 1PX -0.08949 -0.02192 -0.10150 0.08668 -0.13759 12 1PY 0.06449 0.17748 -0.11153 -0.27276 0.18333 13 1PZ -0.06484 -0.02071 -0.06248 0.06843 -0.10548 14 5 C 1S -0.29989 0.09249 0.12814 0.10099 0.22690 15 1PX 0.03729 -0.09679 -0.18491 0.01078 -0.09883 16 1PY -0.26656 0.03491 0.06891 -0.28155 0.16605 17 1PZ 0.04296 -0.06062 -0.12102 0.02472 -0.07193 18 6 C 1S -0.06387 0.09274 -0.23489 -0.08388 -0.00203 19 1PX 0.06739 -0.13752 0.17347 -0.31784 0.02522 20 1PY 0.10346 -0.13281 -0.14279 -0.04684 -0.17447 21 1PZ 0.03491 -0.07960 0.11756 -0.19701 0.02546 22 7 C 1S 0.09609 -0.04074 -0.19659 -0.04097 -0.15203 23 1PX -0.07281 0.20964 -0.00605 0.22584 0.05430 24 1PY -0.04402 -0.00754 0.13994 0.34496 -0.03380 25 1PZ -0.04604 0.14076 -0.00945 0.13754 0.03952 26 8 H 1S 0.45012 -0.13334 -0.20779 0.16348 -0.31607 27 9 H 1S 0.10263 -0.19377 0.34249 -0.25680 0.04013 28 10 H 1S -0.14844 0.15473 0.21400 0.38954 0.10984 29 11 S 1S 0.00077 0.00068 0.00292 -0.00027 -0.00191 30 1PX 0.00047 0.00099 -0.00019 0.00004 0.00027 31 1PY 0.00422 0.00393 0.00479 0.00128 -0.00113 32 1PZ 0.00145 0.00017 0.00300 -0.00093 -0.00120 33 1D 0 0.00142 0.00217 0.00174 0.00111 -0.00053 34 1D+1 0.00088 0.00089 0.00240 -0.00005 -0.00158 35 1D-1 0.00231 0.00309 0.00358 0.00038 -0.00167 36 1D+2 0.00162 0.00333 0.00337 0.00110 -0.00228 37 1D-2 -0.00058 -0.00162 -0.00227 -0.00078 0.00172 38 12 O 1S -0.00035 0.00030 0.00026 0.00011 -0.00063 39 1PX -0.00137 -0.00217 -0.00351 -0.00070 0.00186 40 1PY 0.00207 0.00289 0.00345 0.00080 -0.00179 41 1PZ 0.00144 0.00254 0.00344 0.00068 -0.00242 42 13 O 1S 0.00082 0.00064 0.00107 0.00019 -0.00033 43 1PX 0.00062 0.00061 -0.00006 0.00000 0.00061 44 1PY 0.00037 -0.00007 -0.00020 -0.00024 0.00055 45 1PZ 0.00125 0.00164 0.00228 0.00070 -0.00122 46 14 C 1S -0.01506 0.01354 0.29403 -0.10479 -0.23377 47 1PX 0.14890 0.00216 0.14586 -0.04967 -0.00705 48 1PY 0.35920 -0.06539 0.03472 0.10259 0.25375 49 1PZ 0.08512 0.00847 0.13342 -0.06171 -0.04486 50 15 H 1S -0.34084 0.05727 -0.32047 0.05590 -0.00766 51 16 H 1S 0.25177 -0.08216 -0.24261 0.18925 0.36735 52 17 C 1S -0.04200 -0.04876 0.20114 0.07821 -0.08633 53 1PX 0.16286 0.35177 0.14945 0.03522 -0.17409 54 1PY 0.11132 -0.17262 0.15933 0.18059 0.18262 55 1PZ 0.06674 0.22479 0.04519 -0.02138 -0.12820 56 18 H 1S -0.10734 -0.37065 -0.25036 -0.07493 0.25670 57 19 H 1S -0.01268 0.35086 -0.20918 -0.19930 -0.15796 51 52 53 54 55 V V V V V Eigenvalues -- 0.22792 0.23885 0.30516 0.31330 0.31678 1 1 C 1S 0.14796 -0.00905 0.00003 -0.00023 0.00039 2 1PX 0.10030 -0.16159 -0.00034 -0.00118 -0.00138 3 1PY 0.02162 -0.02359 0.00007 -0.00013 -0.00006 4 1PZ 0.08784 -0.12596 0.00120 0.00224 0.00100 5 2 C 1S 0.09790 -0.00370 -0.00002 0.00018 0.00016 6 1PX -0.02267 0.15373 -0.00046 0.00000 0.00005 7 1PY 0.19399 0.13078 -0.00045 0.00010 0.00054 8 1PZ -0.05813 0.06679 -0.00052 0.00021 -0.00006 9 3 H 1S -0.20420 0.01545 -0.00032 0.00021 -0.00020 10 4 C 1S 0.20547 -0.10603 0.00021 -0.00009 -0.00005 11 1PX -0.10344 0.03582 -0.00007 0.00008 -0.00012 12 1PY -0.13243 -0.06933 -0.00008 0.00014 -0.00047 13 1PZ -0.07063 0.03029 -0.00002 -0.00027 -0.00034 14 5 C 1S 0.00616 0.11277 -0.00020 -0.00001 -0.00005 15 1PX -0.13381 0.02222 -0.00015 -0.00007 -0.00009 16 1PY -0.10527 -0.08450 0.00014 -0.00003 -0.00010 17 1PZ -0.06965 0.02180 -0.00006 -0.00006 -0.00007 18 6 C 1S -0.23987 -0.03878 0.00004 -0.00002 -0.00007 19 1PX 0.13122 -0.10572 0.00006 0.00000 -0.00001 20 1PY -0.07371 -0.04137 0.00005 -0.00003 -0.00001 21 1PZ 0.08451 -0.06460 0.00006 0.00001 0.00002 22 7 C 1S -0.16755 0.04135 -0.00007 -0.00003 -0.00008 23 1PX -0.10122 0.09286 -0.00010 -0.00001 -0.00005 24 1PY 0.15051 0.05929 0.00000 -0.00001 0.00011 25 1PZ -0.07128 0.05878 -0.00009 0.00000 -0.00002 26 8 H 1S 0.01172 -0.01603 0.00004 -0.00002 0.00002 27 9 H 1S 0.28767 -0.06687 0.00002 0.00001 0.00003 28 10 H 1S 0.14074 0.06035 -0.00002 0.00001 0.00005 29 11 S 1S -0.00140 0.00091 0.12660 0.00092 -0.08457 30 1PX -0.00079 0.00012 0.00057 -0.03440 0.01552 31 1PY -0.00348 -0.00422 0.00235 0.00269 -0.02019 32 1PZ -0.00204 0.00231 -0.00705 0.01274 0.05092 33 1D 0 -0.00093 -0.00521 -0.51870 -0.58575 -0.31876 34 1D+1 -0.00121 -0.00014 -0.23150 0.66597 -0.60945 35 1D-1 -0.00293 -0.00244 0.55553 0.09562 0.09106 36 1D+2 -0.00257 -0.00594 -0.38405 0.27945 0.67442 37 1D-2 0.00162 0.00403 0.28383 -0.34251 -0.06692 38 12 O 1S -0.00010 -0.00113 -0.07597 -0.00062 0.05608 39 1PX 0.00245 0.00281 -0.02569 0.05383 -0.01775 40 1PY -0.00209 -0.00298 0.21184 -0.00279 -0.14481 41 1PZ -0.00180 -0.00300 -0.10437 -0.02680 -0.00497 42 13 O 1S -0.00081 -0.00068 -0.07589 -0.00065 0.05613 43 1PX -0.00044 -0.00069 -0.08696 0.05529 0.03615 44 1PY -0.00033 0.00057 -0.08412 -0.00162 0.11497 45 1PZ -0.00148 -0.00261 -0.20488 -0.02690 0.08229 46 14 C 1S -0.28678 0.36099 -0.00152 -0.00049 -0.00115 47 1PX 0.00402 0.08627 -0.00001 0.00423 -0.00263 48 1PY -0.03643 0.06423 -0.00025 -0.00065 -0.00030 49 1PZ -0.00791 0.08314 0.00013 -0.00496 0.00547 50 15 H 1S 0.20797 -0.37398 0.00120 0.00233 -0.00086 51 16 H 1S 0.17627 -0.22297 0.00096 0.00185 -0.00104 52 17 C 1S -0.33848 -0.41698 0.00231 -0.00108 -0.00120 53 1PX 0.10010 -0.16851 0.00070 -0.00056 -0.00040 54 1PY -0.16487 -0.06928 0.00062 -0.00002 0.00000 55 1PZ 0.09525 -0.06925 0.00162 -0.00077 -0.00085 56 18 H 1S 0.09265 0.45811 -0.00449 0.00213 0.00273 57 19 H 1S 0.41737 0.26150 -0.00122 0.00028 0.00035 56 57 V V Eigenvalues -- 0.32812 0.35404 1 1 C 1S -0.00008 -0.00011 2 1PX -0.00017 -0.00003 3 1PY 0.00022 0.00038 4 1PZ 0.00037 0.00003 5 2 C 1S -0.00003 -0.00002 6 1PX -0.00018 0.00049 7 1PY -0.00029 0.00027 8 1PZ -0.00044 0.00027 9 3 H 1S 0.00014 -0.00053 10 4 C 1S 0.00005 0.00024 11 1PX 0.00015 -0.00026 12 1PY 0.00009 -0.00009 13 1PZ -0.00010 0.00027 14 5 C 1S -0.00009 0.00014 15 1PX -0.00007 0.00010 16 1PY 0.00008 -0.00009 17 1PZ -0.00003 0.00009 18 6 C 1S 0.00003 -0.00003 19 1PX 0.00001 -0.00002 20 1PY 0.00002 -0.00002 21 1PZ 0.00003 -0.00002 22 7 C 1S 0.00001 -0.00007 23 1PX 0.00003 -0.00007 24 1PY -0.00003 0.00002 25 1PZ -0.00003 -0.00011 26 8 H 1S 0.00002 -0.00003 27 9 H 1S 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 29 11 S 1S 0.00012 0.00070 30 1PX -0.00048 -0.03620 31 1PY -0.00183 -0.17591 32 1PZ -0.00071 -0.05927 33 1D 0 -0.18591 0.44133 34 1D+1 0.21613 0.24643 35 1D-1 -0.34669 0.66030 36 1D+2 0.23724 0.36310 37 1D-2 0.83559 0.20512 38 12 O 1S -0.00018 0.08784 39 1PX -0.13787 -0.04770 40 1PY 0.01249 -0.17794 41 1PZ 0.05266 -0.08507 42 13 O 1S 0.00000 -0.08885 43 1PX 0.13882 -0.02983 44 1PY -0.00970 -0.19835 45 1PZ -0.05203 -0.04187 46 14 C 1S 0.00016 -0.00001 47 1PX 0.00094 -0.00010 48 1PY 0.00077 0.00009 49 1PZ -0.00087 -0.00021 50 15 H 1S 0.00064 0.00060 51 16 H 1S 0.00000 -0.00003 52 17 C 1S 0.00169 -0.00228 53 1PX 0.00029 -0.00093 54 1PY 0.00072 -0.00069 55 1PZ 0.00159 -0.00179 56 18 H 1S -0.00389 0.00580 57 19 H 1S -0.00089 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09163 2 1PX -0.01169 0.92990 3 1PY 0.00826 0.00228 0.94513 4 1PZ -0.01167 0.01476 -0.00331 0.93484 5 2 C 1S 0.27467 -0.12808 0.42823 -0.15191 1.08975 6 1PX 0.12890 0.08587 0.17791 -0.13409 -0.00523 7 1PY -0.42839 0.16440 -0.52326 0.23760 -0.01501 8 1PZ 0.15429 -0.14415 0.24155 0.11435 0.00164 9 3 H 1S -0.01566 0.02126 0.01125 0.00939 0.03941 10 4 C 1S 0.26911 -0.24891 -0.36089 -0.15756 -0.01182 11 1PX 0.24468 -0.05783 -0.31508 -0.21833 -0.00971 12 1PY 0.38629 -0.32575 -0.37191 -0.19561 -0.02673 13 1PZ 0.15301 -0.22350 -0.17634 0.12091 -0.00508 14 5 C 1S -0.01174 0.00399 -0.01376 0.00648 0.26931 15 1PX -0.02250 0.00469 -0.03027 0.01321 0.40884 16 1PY 0.00986 0.00904 0.01531 0.00040 -0.04659 17 1PZ -0.01398 0.00196 -0.01861 0.00734 0.25096 18 6 C 1S -0.02471 0.01437 0.00363 0.01228 -0.00158 19 1PX -0.01070 -0.01379 0.00796 0.02998 -0.01470 20 1PY 0.01049 -0.01015 -0.02572 -0.00718 -0.00815 21 1PZ -0.01289 0.03763 -0.00867 -0.03465 -0.00938 22 7 C 1S -0.00151 0.00086 0.00298 0.00170 -0.02473 23 1PX -0.01465 0.01638 0.01805 -0.00139 -0.00510 24 1PY -0.00764 -0.00531 0.01233 -0.00305 -0.01856 25 1PZ -0.00958 -0.01004 0.01533 0.01838 0.00294 26 8 H 1S 0.03968 -0.01242 0.05514 -0.02079 -0.01630 27 9 H 1S 0.00574 -0.00534 -0.00310 -0.00285 0.05086 28 10 H 1S 0.05116 -0.04015 -0.05750 -0.02696 0.00571 29 11 S 1S -0.00056 -0.01417 0.00243 0.01824 0.00008 30 1PX -0.00955 -0.04042 0.00419 0.03866 -0.00181 31 1PY 0.00082 0.00491 0.00112 -0.00434 0.00016 32 1PZ 0.00222 0.01256 -0.00102 -0.01128 0.00075 33 1D 0 -0.00040 0.00077 0.00001 -0.00143 0.00005 34 1D+1 -0.00141 -0.00728 0.00090 0.00625 -0.00001 35 1D-1 0.00044 0.00358 -0.00025 -0.00383 0.00001 36 1D+2 0.00041 -0.00391 0.00086 0.00567 0.00017 37 1D-2 0.00027 0.00457 -0.00108 -0.00513 0.00006 38 12 O 1S 0.00009 0.00116 -0.00047 -0.00162 0.00007 39 1PX 0.00625 0.02638 -0.00395 -0.02616 0.00176 40 1PY -0.00039 -0.01003 0.00221 0.01161 0.00058 41 1PZ -0.00149 -0.01732 0.00248 0.01935 -0.00020 42 13 O 1S -0.00021 0.00217 -0.00005 -0.00253 0.00004 43 1PX 0.00611 0.02842 -0.00291 -0.02828 0.00116 44 1PY -0.00084 0.00883 -0.00129 -0.01128 -0.00017 45 1PZ -0.00215 -0.00680 0.00095 0.00657 -0.00024 46 14 C 1S 0.32829 0.38855 -0.06644 0.30661 -0.01331 47 1PX -0.39334 0.02030 0.02773 -0.74204 0.01093 48 1PY 0.07638 0.03793 0.12264 0.11729 -0.02337 49 1PZ -0.32772 -0.73381 0.11771 0.30222 0.01347 50 15 H 1S -0.00571 -0.00997 0.01651 0.00151 -0.01706 51 16 H 1S -0.00701 -0.01420 -0.01375 0.00084 0.05320 52 17 C 1S -0.01258 0.00205 -0.01574 0.00316 0.32904 53 1PX -0.00321 0.01002 0.00558 -0.00849 -0.28821 54 1PY 0.02682 -0.02431 0.02832 -0.00924 -0.42505 55 1PZ -0.00903 -0.01655 -0.00175 0.02190 -0.07396 56 18 H 1S -0.01744 0.00571 -0.02142 0.00825 -0.00808 57 19 H 1S 0.05402 -0.01859 0.07024 -0.02347 -0.00949 6 7 8 9 10 6 1PX 0.96374 7 1PY 0.00056 0.95570 8 1PZ -0.01479 0.00346 0.97490 9 3 H 1S 0.01671 -0.05321 0.02299 0.84396 10 4 C 1S -0.00340 0.01579 -0.00525 0.56846 1.11371 11 1PX 0.00442 0.01634 -0.00767 0.26370 0.02958 12 1PY -0.01658 0.03062 -0.02067 -0.72321 -0.05665 13 1PZ -0.00298 0.01260 0.00696 0.20923 0.02253 14 5 C 1S -0.39964 0.02432 -0.23820 0.00779 -0.02013 15 1PX -0.41704 0.01739 -0.40700 0.00116 -0.00514 16 1PY 0.04147 0.08757 0.04253 -0.00223 0.01168 17 1PZ -0.41692 0.04238 0.01653 0.00169 -0.00516 18 6 C 1S 0.00419 -0.00055 0.00160 0.04859 0.00167 19 1PX 0.01541 -0.01300 0.01002 0.02742 -0.00758 20 1PY 0.01582 0.00404 0.00603 -0.06760 0.00146 21 1PZ 0.01332 -0.00545 0.00237 0.01906 -0.00461 22 7 C 1S 0.01476 0.01159 0.00554 -0.01593 0.31768 23 1PX -0.02736 0.01670 0.01933 -0.01181 0.41983 24 1PY 0.02243 -0.00084 0.01123 -0.00413 -0.04728 25 1PZ 0.02102 -0.00743 -0.04595 -0.00711 0.28507 26 8 H 1S 0.02060 0.00859 0.01482 0.01166 0.00765 27 9 H 1S -0.06544 0.00282 -0.03720 -0.01280 0.03880 28 10 H 1S -0.00537 -0.00192 -0.00352 -0.01484 -0.01919 29 11 S 1S -0.00116 0.00005 0.00291 0.00098 -0.00002 30 1PX 0.00054 0.00098 -0.00513 -0.00085 -0.00075 31 1PY 0.00414 -0.00155 -0.00554 -0.00101 -0.00013 32 1PZ -0.00425 0.00119 0.00853 0.00010 -0.00015 33 1D 0 -0.00116 0.00049 0.00173 -0.00010 0.00019 34 1D+1 0.00011 0.00000 -0.00033 -0.00001 -0.00009 35 1D-1 0.00041 0.00001 -0.00068 -0.00022 0.00013 36 1D+2 -0.00002 0.00012 0.00049 0.00019 -0.00013 37 1D-2 0.00129 -0.00060 -0.00245 -0.00002 -0.00022 38 12 O 1S -0.00189 0.00107 0.00306 0.00012 0.00014 39 1PX 0.00372 -0.00262 -0.00596 -0.00013 -0.00004 40 1PY -0.00036 0.00049 0.00104 0.00012 -0.00035 41 1PZ -0.00033 0.00057 0.00017 0.00022 0.00002 42 13 O 1S 0.00027 -0.00008 -0.00038 0.00002 -0.00040 43 1PX 0.00044 -0.00036 0.00084 -0.00164 0.00120 44 1PY -0.00095 0.00058 0.00124 -0.00092 -0.00015 45 1PZ 0.00238 -0.00082 -0.00431 0.00055 -0.00111 46 14 C 1S -0.00757 0.01430 -0.00805 -0.01065 -0.02003 47 1PX 0.00080 -0.02194 0.00501 0.00087 0.01565 48 1PY 0.00218 0.02435 -0.00323 -0.00513 0.02374 49 1PZ 0.01169 -0.02230 0.00022 0.01235 0.01349 50 15 H 1S -0.00599 0.02118 -0.00880 0.00438 0.05461 51 16 H 1S 0.02274 -0.06749 0.02594 0.01899 -0.01950 52 17 C 1S 0.27679 0.40615 0.08623 -0.00712 0.02002 53 1PX 0.08870 -0.39617 -0.38941 0.00495 -0.01862 54 1PY -0.40211 -0.33413 0.01851 0.00885 -0.02356 55 1PZ -0.40056 0.02587 0.70180 -0.00216 0.00565 56 18 H 1S 0.00534 -0.02002 -0.00010 -0.00330 0.00404 57 19 H 1S -0.01587 -0.00178 -0.01268 0.00983 -0.00768 11 12 13 14 15 11 1PX 1.00642 12 1PY -0.03013 1.05581 13 1PZ -0.01232 -0.02362 1.01899 14 5 C 1S 0.00288 -0.01332 0.00305 1.11323 15 1PX -0.09021 -0.00580 0.10618 -0.01395 0.98569 16 1PY 0.00361 0.00239 -0.01855 0.06495 -0.02520 17 1PZ 0.12706 -0.01322 -0.19369 -0.01049 -0.00178 18 6 C 1S 0.00706 -0.01133 0.00423 0.31775 -0.25126 19 1PX 0.00939 0.00506 0.01227 0.26960 0.14871 20 1PY -0.02061 0.01487 -0.01382 0.40729 -0.32890 21 1PZ 0.01104 0.00456 0.00147 0.14532 -0.45596 22 7 C 1S -0.41186 0.07430 -0.28278 0.00182 -0.00279 23 1PX -0.12041 0.06121 -0.70926 -0.00391 0.00868 24 1PY 0.05651 0.11320 0.07096 -0.00677 0.01455 25 1PZ -0.70670 0.07161 0.43806 -0.00329 -0.00229 26 8 H 1S -0.00010 0.00251 -0.00059 0.56861 -0.24209 27 9 H 1S -0.04104 0.00791 -0.03357 -0.01842 0.00467 28 10 H 1S 0.01368 -0.00750 0.00903 0.03887 -0.02855 29 11 S 1S -0.00098 0.00097 0.00232 -0.00020 -0.00236 30 1PX 0.00019 -0.00170 -0.00260 -0.00043 -0.00299 31 1PY -0.00053 0.00015 -0.00025 0.00069 0.00112 32 1PZ -0.00381 0.00198 0.00604 -0.00045 0.00047 33 1D 0 -0.00076 0.00019 0.00123 -0.00008 -0.00006 34 1D+1 0.00003 0.00010 -0.00017 -0.00014 -0.00045 35 1D-1 0.00018 -0.00019 -0.00035 -0.00002 0.00039 36 1D+2 -0.00011 0.00006 0.00021 -0.00018 -0.00101 37 1D-2 0.00027 0.00002 -0.00055 0.00022 0.00095 38 12 O 1S 0.00002 -0.00007 0.00026 -0.00039 -0.00034 39 1PX 0.00115 -0.00047 -0.00186 0.00026 0.00321 40 1PY -0.00070 0.00018 0.00061 -0.00034 -0.00178 41 1PZ 0.00064 -0.00069 -0.00099 -0.00056 -0.00258 42 13 O 1S -0.00056 0.00039 0.00032 0.00005 0.00043 43 1PX -0.00095 -0.00025 0.00162 0.00025 0.00251 44 1PY -0.00100 0.00010 0.00094 -0.00003 0.00126 45 1PZ 0.00102 0.00022 -0.00240 0.00025 0.00034 46 14 C 1S -0.01383 0.00047 -0.00897 0.02015 0.02873 47 1PX 0.00553 0.02520 0.00978 -0.01563 0.00190 48 1PY 0.00554 0.00508 -0.00145 0.00616 0.00532 49 1PZ 0.01846 0.01792 -0.00181 -0.02538 -0.06129 50 15 H 1S 0.04345 0.05374 0.02492 0.00417 0.00617 51 16 H 1S -0.01120 -0.01884 -0.00549 -0.00724 -0.01228 52 17 C 1S 0.01551 0.02782 0.00963 -0.01897 -0.00729 53 1PX 0.00143 -0.02608 -0.03310 0.02826 0.02312 54 1PY -0.02457 -0.02866 -0.00316 -0.00256 0.01315 55 1PZ -0.02798 0.00851 0.05034 0.01233 -0.00254 56 18 H 1S 0.00190 0.00603 0.00268 0.05509 0.06193 57 19 H 1S -0.00521 -0.01268 -0.00498 -0.01989 -0.01796 16 17 18 19 20 16 1PY 1.05544 17 1PZ -0.01977 0.99379 18 6 C 1S -0.41906 -0.12829 1.10741 19 1PX -0.33050 -0.45777 -0.05963 1.04903 20 1PY -0.36446 -0.12356 -0.00275 -0.00385 0.97610 21 1PZ -0.12756 0.64796 -0.03596 0.02621 -0.00021 22 7 C 1S 0.01267 -0.00172 0.26315 0.16038 -0.42982 23 1PX -0.01332 -0.00075 -0.14307 0.07178 0.21427 24 1PY 0.02280 0.00617 0.43840 0.21890 -0.54937 25 1PZ -0.00653 0.00731 -0.11528 -0.16100 0.18243 26 8 H 1S 0.73484 -0.19761 -0.01706 -0.01034 -0.01028 27 9 H 1S 0.01610 0.00049 0.57146 -0.67476 0.04884 28 10 H 1S -0.04414 -0.00964 -0.01960 -0.00852 0.02191 29 11 S 1S 0.00030 0.00340 -0.00003 0.00102 0.00001 30 1PX 0.00050 0.00348 -0.00015 -0.00170 -0.00011 31 1PY 0.00008 -0.00017 -0.00013 -0.00109 -0.00005 32 1PZ -0.00028 -0.00175 0.00007 0.00225 0.00025 33 1D 0 -0.00002 -0.00003 0.00003 0.00045 0.00001 34 1D+1 0.00006 0.00035 -0.00004 -0.00010 0.00002 35 1D-1 -0.00005 -0.00069 0.00003 -0.00018 0.00001 36 1D+2 0.00014 0.00111 0.00002 0.00023 0.00001 37 1D-2 -0.00007 -0.00106 -0.00006 -0.00066 0.00000 38 12 O 1S -0.00007 -0.00031 0.00012 0.00065 0.00006 39 1PX -0.00034 -0.00512 -0.00005 -0.00164 -0.00001 40 1PY 0.00032 0.00195 0.00000 0.00046 0.00002 41 1PZ 0.00034 0.00277 0.00009 0.00011 -0.00004 42 13 O 1S -0.00003 -0.00058 -0.00005 -0.00010 0.00006 43 1PX -0.00036 -0.00349 0.00017 0.00034 -0.00001 44 1PY -0.00022 -0.00198 0.00004 0.00020 0.00006 45 1PZ 0.00010 -0.00005 -0.00019 -0.00131 0.00005 46 14 C 1S -0.00537 0.01656 0.00393 0.00043 0.00065 47 1PX 0.00007 -0.04965 -0.00579 -0.00313 0.00202 48 1PY 0.00038 0.00713 0.00208 0.00038 -0.00053 49 1PZ 0.00761 0.02196 -0.00532 -0.00086 0.00142 50 15 H 1S -0.00176 0.00285 -0.00204 -0.00191 0.00276 51 16 H 1S 0.00318 -0.00536 -0.00142 0.00002 -0.00191 52 17 C 1S -0.01229 -0.00427 0.02278 0.01502 0.02602 53 1PX -0.00435 0.01131 -0.02139 -0.06810 -0.01944 54 1PY -0.00622 0.01152 -0.01707 0.00952 -0.02362 55 1PZ -0.00564 0.01660 -0.00145 0.10701 -0.01055 56 18 H 1S 0.00079 0.04025 -0.00734 -0.00660 -0.00871 57 19 H 1S 0.00336 -0.01345 0.00473 0.00336 0.00337 21 22 23 24 25 21 1PZ 1.02345 22 7 C 1S 0.12595 1.10805 23 1PX -0.16361 -0.04192 0.99950 24 1PY 0.18383 -0.04949 0.03816 1.02352 25 1PZ 0.19108 -0.02599 0.01575 0.02353 0.97917 26 8 H 1S -0.00834 0.04876 -0.02272 0.07026 -0.01574 27 9 H 1S -0.42235 -0.01898 0.00494 -0.02170 0.00539 28 10 H 1S -0.00835 0.57117 -0.42447 -0.62323 -0.26153 29 11 S 1S -0.00166 0.00004 0.00529 -0.00028 -0.00787 30 1PX 0.00237 -0.00068 0.00694 -0.00045 -0.01206 31 1PY 0.00146 0.00000 -0.00122 0.00005 0.00202 32 1PZ -0.00344 0.00036 -0.00275 0.00016 0.00493 33 1D 0 -0.00069 -0.00001 -0.00031 0.00002 0.00045 34 1D+1 0.00011 -0.00007 0.00099 -0.00008 -0.00165 35 1D-1 0.00033 0.00000 -0.00102 0.00005 0.00155 36 1D+2 -0.00032 0.00001 0.00180 -0.00007 -0.00270 37 1D-2 0.00094 0.00008 -0.00158 0.00008 0.00258 38 12 O 1S -0.00083 0.00001 -0.00031 0.00003 0.00041 39 1PX 0.00260 0.00035 -0.00615 0.00039 0.01002 40 1PY -0.00076 0.00001 0.00301 -0.00013 -0.00452 41 1PZ -0.00005 -0.00019 0.00494 -0.00026 -0.00797 42 13 O 1S 0.00008 0.00008 -0.00097 0.00005 0.00169 43 1PX -0.00031 0.00007 -0.00610 0.00033 0.00921 44 1PY -0.00028 0.00006 -0.00348 0.00015 0.00548 45 1PZ 0.00178 0.00015 0.00050 -0.00003 -0.00033 46 14 C 1S 0.00198 0.02288 0.02822 -0.00245 0.01687 47 1PX -0.00044 -0.01761 -0.10469 0.00891 0.11174 48 1PY 0.00208 -0.00231 0.00978 0.00080 -0.01454 49 1PZ -0.00222 -0.02064 0.07033 -0.00198 -0.15869 50 15 H 1S 0.00014 -0.00693 -0.00968 -0.00062 -0.00620 51 16 H 1S -0.00161 0.00473 0.00696 0.00154 0.00047 52 17 C 1S 0.01373 0.00390 0.00172 0.00062 0.00005 53 1PX 0.07910 -0.00400 -0.00533 -0.00162 0.00846 54 1PY -0.04426 -0.00703 0.00107 -0.00406 -0.00322 55 1PZ -0.16933 -0.00045 0.01110 -0.00088 -0.01749 56 18 H 1S -0.00569 -0.00212 0.00141 -0.00306 -0.00026 57 19 H 1S 0.00458 -0.00150 -0.00243 0.00068 0.00015 26 27 28 29 30 26 8 H 1S 0.84957 27 9 H 1S -0.01477 0.85089 28 10 H 1S -0.01354 -0.01080 0.85363 29 11 S 1S 0.00010 0.00001 0.00015 1.90056 30 1PX 0.00010 -0.00005 -0.00001 0.08577 0.77066 31 1PY 0.00016 0.00016 -0.00004 -0.09064 -0.01311 32 1PZ -0.00020 -0.00008 0.00008 0.21782 0.04236 33 1D 0 -0.00005 -0.00002 0.00002 0.07889 0.02705 34 1D+1 0.00004 -0.00001 0.00005 -0.02081 -0.05681 35 1D-1 -0.00002 -0.00002 -0.00003 -0.11371 -0.03491 36 1D+2 0.00004 -0.00003 0.00001 0.16279 0.02662 37 1D-2 0.00002 0.00005 -0.00003 -0.07052 -0.00177 38 12 O 1S -0.00011 -0.00011 0.00000 0.06071 0.01637 39 1PX 0.00009 0.00001 -0.00021 -0.04788 0.65929 40 1PY 0.00010 -0.00005 0.00003 -0.15721 -0.03591 41 1PZ 0.00005 -0.00013 -0.00001 -0.07727 -0.03933 42 13 O 1S 0.00000 0.00003 0.00000 0.06083 -0.11031 43 1PX -0.00011 -0.00007 -0.00018 0.02041 0.55482 44 1PY -0.00012 -0.00001 -0.00002 0.17777 -0.29935 45 1PZ 0.00011 0.00013 -0.00001 0.03479 -0.27491 46 14 C 1S -0.00747 0.00536 -0.00701 -0.00529 -0.01801 47 1PX 0.00528 -0.00408 0.00741 0.00877 -0.04307 48 1PY -0.00367 0.00039 0.00144 -0.00100 0.00390 49 1PZ 0.00903 -0.00525 0.00921 -0.01748 0.05604 50 15 H 1S -0.00333 0.00068 0.01157 0.00230 -0.00892 51 16 H 1S 0.00973 -0.00052 -0.00423 0.00167 -0.00736 52 17 C 1S -0.01069 -0.00653 0.00534 -0.00073 0.00410 53 1PX 0.00616 0.00910 -0.00463 0.00623 0.01189 54 1PY 0.00892 0.00661 -0.00478 -0.00342 -0.00234 55 1PZ -0.00840 0.00076 0.00025 -0.01292 -0.00978 56 18 H 1S 0.00436 0.01168 0.00062 0.00382 -0.00018 57 19 H 1S 0.01921 -0.00422 -0.00063 0.00048 -0.00228 31 32 33 34 35 31 1PY 0.78983 32 1PZ -0.03744 0.86041 33 1D 0 -0.04846 -0.00473 0.07218 34 1D+1 -0.00131 -0.03369 -0.00231 0.01806 35 1D-1 -0.03655 -0.07023 -0.02117 0.02721 0.14865 36 1D+2 -0.07889 0.11318 0.09923 -0.00695 -0.09971 37 1D-2 -0.00077 -0.05266 -0.04042 0.03100 0.04167 38 12 O 1S 0.36384 -0.03293 -0.06873 0.00582 0.03084 39 1PX -0.09955 -0.02829 -0.01115 0.04925 0.01628 40 1PY -0.66259 0.17729 0.20082 -0.00903 -0.08116 41 1PZ 0.02375 0.56771 0.00898 0.05561 0.35431 42 13 O 1S -0.25368 -0.23965 -0.01992 0.03256 0.10353 43 1PX -0.23578 -0.28385 0.00476 -0.08822 0.16886 44 1PY -0.04333 -0.63701 0.11461 0.11490 0.23555 45 1PZ -0.48174 0.05966 -0.24288 0.03560 0.11749 46 14 C 1S 0.00083 0.01514 0.00205 -0.00354 0.00095 47 1PX -0.00135 0.04469 0.00667 -0.00830 -0.00025 48 1PY 0.00800 -0.00406 0.00039 0.00053 0.00196 49 1PZ 0.00200 -0.04483 -0.00474 0.01042 0.00136 50 15 H 1S 0.00532 0.01570 0.00264 -0.00164 0.00240 51 16 H 1S -0.00538 0.01125 0.00085 -0.00110 -0.00080 52 17 C 1S 0.00366 -0.00483 -0.00104 0.00016 -0.00087 53 1PX 0.00701 -0.00964 -0.00139 0.00105 -0.00194 54 1PY -0.00220 0.00158 0.00014 -0.00042 0.00042 55 1PZ 0.00097 0.00154 -0.00039 -0.00208 0.00124 56 18 H 1S 0.00616 0.00114 0.00030 -0.00010 0.00091 57 19 H 1S -0.00081 0.00188 0.00024 -0.00004 0.00016 36 37 38 39 40 36 1D+2 0.19319 37 1D-2 -0.04739 0.10155 38 12 O 1S -0.12402 0.03216 1.86997 39 1PX 0.05629 0.29157 0.02399 1.58909 40 1PY 0.33512 -0.11108 0.25771 -0.03573 1.46520 41 1PZ -0.09042 0.04024 0.00588 0.02276 -0.05950 42 13 O 1S -0.08437 0.05338 0.05529 0.02938 -0.06424 43 1PX -0.20352 -0.16576 0.03919 -0.28738 -0.02989 44 1PY 0.01913 0.10942 -0.01701 0.13337 0.10690 45 1PZ -0.30440 0.18990 0.10775 0.08702 -0.16470 46 14 C 1S -0.00169 0.00202 0.00010 0.01138 -0.00314 47 1PX 0.00139 0.00079 0.00093 0.01810 0.00045 48 1PY 0.00084 -0.00051 -0.00303 -0.00038 0.00397 49 1PZ -0.00538 0.00054 -0.00136 -0.02064 -0.00314 50 15 H 1S -0.00069 0.00052 -0.00010 0.00329 0.00039 51 16 H 1S -0.00167 0.00101 0.00192 0.00133 -0.00386 52 17 C 1S -0.00049 0.00198 -0.00416 0.00430 -0.00044 53 1PX 0.00224 0.00045 -0.00506 -0.00693 0.00852 54 1PY -0.00139 0.00079 0.00052 0.00531 -0.00386 55 1PZ -0.00524 0.00453 -0.00173 0.01915 -0.01270 56 18 H 1S 0.00082 -0.00032 0.00259 -0.00918 0.01007 57 19 H 1S -0.00015 -0.00066 0.00115 -0.00231 -0.00008 41 42 43 44 45 41 1PZ 1.65801 42 13 O 1S 0.09142 1.86967 43 1PX 0.11813 -0.07026 1.58443 44 1PY 0.25624 -0.20137 -0.03594 1.48209 45 1PZ -0.06730 -0.14814 0.01701 -0.08429 1.63558 46 14 C 1S -0.01239 0.00203 0.01270 0.00561 -0.00508 47 1PX -0.01411 0.00269 0.02322 0.00248 -0.01334 48 1PY -0.00175 0.00168 -0.00050 0.00028 0.00546 49 1PZ 0.00663 -0.00043 -0.02451 0.00540 0.01580 50 15 H 1S -0.00182 0.00274 0.00631 0.00428 -0.00044 51 16 H 1S -0.00276 0.00036 0.00302 0.00270 -0.00291 52 17 C 1S -0.00384 0.00048 -0.00138 -0.00133 0.00313 53 1PX 0.00347 -0.00006 -0.00778 -0.00598 0.00544 54 1PY -0.00343 0.00014 0.00251 0.00211 -0.00100 55 1PZ -0.01414 0.00161 0.01039 0.00674 0.00006 56 18 H 1S 0.01079 0.00064 0.00022 -0.00021 0.00056 57 19 H 1S 0.00061 -0.00015 0.00063 0.00038 -0.00112 46 47 48 49 50 46 14 C 1S 1.12429 47 1PX 0.05320 1.07145 48 1PY -0.00862 0.01684 1.15834 49 1PZ 0.03230 -0.02240 0.00888 1.07424 50 15 H 1S 0.55464 0.42249 0.62106 0.29737 0.83448 51 16 H 1S 0.55616 0.19523 -0.74088 0.25813 0.00666 52 17 C 1S -0.01994 -0.00988 -0.01656 0.00269 0.00133 53 1PX -0.01163 -0.09679 -0.00401 0.08249 0.00446 54 1PY 0.00629 0.03606 -0.00520 -0.04348 -0.01077 55 1PZ -0.01267 0.15401 -0.03011 -0.18297 0.00613 56 18 H 1S 0.00109 -0.00149 0.01171 -0.00517 0.03984 57 19 H 1S 0.00703 0.00458 0.00513 0.00139 -0.00137 51 52 53 54 55 51 16 H 1S 0.83912 52 17 C 1S 0.00727 1.12737 53 1PX 0.00576 0.03466 1.08529 54 1PY -0.00065 0.05210 -0.04136 1.06745 55 1PZ 0.00304 0.01704 0.05766 -0.03709 1.03720 56 18 H 1S -0.00122 0.55485 0.70586 -0.03603 0.39098 57 19 H 1S 0.00580 0.55597 -0.23642 0.72305 -0.27690 56 57 56 18 H 1S 0.83480 57 19 H 1S 0.00498 0.84392 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09163 2 1PX 0.00000 0.92990 3 1PY 0.00000 0.00000 0.94513 4 1PZ 0.00000 0.00000 0.00000 0.93484 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08975 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96374 7 1PY 0.00000 0.95570 8 1PZ 0.00000 0.00000 0.97490 9 3 H 1S 0.00000 0.00000 0.00000 0.84396 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11371 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.00642 12 1PY 0.00000 1.05581 13 1PZ 0.00000 0.00000 1.01899 14 5 C 1S 0.00000 0.00000 0.00000 1.11323 15 1PX 0.00000 0.00000 0.00000 0.00000 0.98569 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.05544 17 1PZ 0.00000 0.99379 18 6 C 1S 0.00000 0.00000 1.10741 19 1PX 0.00000 0.00000 0.00000 1.04903 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97610 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02345 22 7 C 1S 0.00000 1.10805 23 1PX 0.00000 0.00000 0.99950 24 1PY 0.00000 0.00000 0.00000 1.02352 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.97917 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84957 27 9 H 1S 0.00000 0.85089 28 10 H 1S 0.00000 0.00000 0.85363 29 11 S 1S 0.00000 0.00000 0.00000 1.90056 30 1PX 0.00000 0.00000 0.00000 0.00000 0.77066 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.78983 32 1PZ 0.00000 0.86041 33 1D 0 0.00000 0.00000 0.07218 34 1D+1 0.00000 0.00000 0.00000 0.01806 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.14865 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.19319 37 1D-2 0.00000 0.10155 38 12 O 1S 0.00000 0.00000 1.86997 39 1PX 0.00000 0.00000 0.00000 1.58909 40 1PY 0.00000 0.00000 0.00000 0.00000 1.46520 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.65801 42 13 O 1S 0.00000 1.86967 43 1PX 0.00000 0.00000 1.58443 44 1PY 0.00000 0.00000 0.00000 1.48209 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63558 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12429 47 1PX 0.00000 1.07145 48 1PY 0.00000 0.00000 1.15834 49 1PZ 0.00000 0.00000 0.00000 1.07424 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83448 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83912 52 17 C 1S 0.00000 1.12737 53 1PX 0.00000 0.00000 1.08529 54 1PY 0.00000 0.00000 0.00000 1.06745 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.03720 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83480 57 19 H 1S 0.00000 0.84392 Gross orbital populations: 1 1 1 C 1S 1.09163 2 1PX 0.92990 3 1PY 0.94513 4 1PZ 0.93484 5 2 C 1S 1.08975 6 1PX 0.96374 7 1PY 0.95570 8 1PZ 0.97490 9 3 H 1S 0.84396 10 4 C 1S 1.11371 11 1PX 1.00642 12 1PY 1.05581 13 1PZ 1.01899 14 5 C 1S 1.11323 15 1PX 0.98569 16 1PY 1.05544 17 1PZ 0.99379 18 6 C 1S 1.10741 19 1PX 1.04903 20 1PY 0.97610 21 1PZ 1.02345 22 7 C 1S 1.10805 23 1PX 0.99950 24 1PY 1.02352 25 1PZ 0.97917 26 8 H 1S 0.84957 27 9 H 1S 0.85089 28 10 H 1S 0.85363 29 11 S 1S 1.90056 30 1PX 0.77066 31 1PY 0.78983 32 1PZ 0.86041 33 1D 0 0.07218 34 1D+1 0.01806 35 1D-1 0.14865 36 1D+2 0.19319 37 1D-2 0.10155 38 12 O 1S 1.86997 39 1PX 1.58909 40 1PY 1.46520 41 1PZ 1.65801 42 13 O 1S 1.86967 43 1PX 1.58443 44 1PY 1.48209 45 1PZ 1.63558 46 14 C 1S 1.12429 47 1PX 1.07145 48 1PY 1.15834 49 1PZ 1.07424 50 15 H 1S 0.83448 51 16 H 1S 0.83912 52 17 C 1S 1.12737 53 1PX 1.08529 54 1PY 1.06745 55 1PZ 1.03720 56 18 H 1S 0.83480 57 19 H 1S 0.84392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.901496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.984091 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.843955 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194928 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155987 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.110238 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853630 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855099 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582258 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571766 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428324 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834480 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839116 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.317303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834801 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843923 Mulliken charges: 1 1 C 0.098504 2 C 0.015909 3 H 0.156045 4 C -0.194928 5 C -0.148150 6 C -0.155987 7 C -0.110238 8 H 0.150431 9 H 0.149115 10 H 0.146370 11 S 1.144901 12 O -0.582258 13 O -0.571766 14 C -0.428324 15 H 0.165520 16 H 0.160884 17 C -0.317303 18 H 0.165199 19 H 0.156077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098504 2 C 0.015909 4 C -0.038884 5 C 0.002281 6 C -0.006873 7 C 0.036132 11 S 1.144901 12 O -0.582258 13 O -0.571766 14 C -0.101920 17 C 0.003973 APT charges: 1 1 C 0.098504 2 C 0.015909 3 H 0.156045 4 C -0.194928 5 C -0.148150 6 C -0.155987 7 C -0.110238 8 H 0.150431 9 H 0.149115 10 H 0.146370 11 S 1.144901 12 O -0.582258 13 O -0.571766 14 C -0.428324 15 H 0.165520 16 H 0.160884 17 C -0.317303 18 H 0.165199 19 H 0.156077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098504 2 C 0.015909 4 C -0.038884 5 C 0.002281 6 C -0.006873 7 C 0.036132 11 S 1.144901 12 O -0.582258 13 O -0.571766 14 C -0.101920 17 C 0.003973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= 0.2627 Z= 1.4867 Tot= 1.5151 N-N= 3.286097966741D+02 E-N=-5.858599325801D+02 KE=-3.419239885406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186587 -0.900257 2 O -1.118436 -0.876745 3 O -1.090177 -1.102915 4 O -1.012781 -1.021409 5 O -0.990304 -1.004769 6 O -0.903025 -0.910481 7 O -0.835891 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591686 10 O -0.719907 -0.730434 11 O -0.628087 -0.624170 12 O -0.605574 -0.577668 13 O -0.592985 -0.610865 14 O -0.561120 -0.389386 15 O -0.545104 -0.375463 16 O -0.541246 -0.364179 17 O -0.527349 -0.524741 18 O -0.523642 -0.498034 19 O -0.508405 -0.528913 20 O -0.490999 -0.489701 21 O -0.486547 -0.488189 22 O -0.448596 -0.439940 23 O -0.440321 -0.277723 24 O -0.439986 -0.267629 25 O -0.426814 -0.437825 26 O -0.400575 -0.415477 27 O -0.396966 -0.417467 28 O -0.352038 -0.246081 29 O -0.319188 -0.357139 30 V -0.029760 -0.303922 31 V -0.012899 -0.125652 32 V 0.015311 -0.084244 33 V 0.037179 -0.269290 34 V 0.039725 -0.271062 35 V 0.093522 -0.238246 36 V 0.112247 -0.001170 37 V 0.139543 -0.219980 38 V 0.143172 -0.214107 39 V 0.153849 -0.228985 40 V 0.167958 -0.197116 41 V 0.189378 -0.200893 42 V 0.195735 -0.207101 43 V 0.199063 -0.219264 44 V 0.211060 -0.213866 45 V 0.214469 -0.225747 46 V 0.217047 -0.239016 47 V 0.220455 -0.235871 48 V 0.222880 -0.244158 49 V 0.224876 -0.204107 50 V 0.226676 -0.227196 51 V 0.227915 -0.236945 52 V 0.238845 -0.245343 53 V 0.305159 -0.043511 54 V 0.313301 -0.115902 55 V 0.316778 -0.086958 56 V 0.328117 -0.093470 57 V 0.354039 -0.040205 Total kinetic energy from orbitals=-3.419239885406D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 17.863 120.030 35.000 10.037 44.932 This type of calculation cannot be archived. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 4 minutes 42.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 12:13:09 2018.