Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,1)) pm6 geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=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=1,101=4,102=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=1,101=4,102=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 -1.73375 -0.44892 0. C -1.73361 0.95904 0.00021 C -2.12354 1.61195 -1.16134 C -2.12415 -1.10142 -1.16155 H -1.27202 -0.99448 0.81768 H -1.27194 1.50431 0.81811 H -1.96917 2.68538 -1.26311 H -1.9697 -2.17475 -1.26395 C -3.2146 -0.51574 -2.02656 H -3.15251 -0.90161 -3.06086 H -4.18816 -0.88095 -1.63442 C -3.2141 1.02683 -2.02668 H -4.1876 1.39277 -1.63507 H -3.15133 1.41247 -3.06103 C 1.2705 0.25483 -1.12407 H 1.10381 0.25432 -0.03894 H 2.31616 0.25477 -1.45622 O 0.61614 1.41945 -1.69575 O 0.61568 -0.90904 -1.69686 C -0.51072 0.95542 -2.40794 H -0.83725 1.67034 -3.13882 C -0.51085 -0.44391 -2.40866 H -0.83847 -1.15825 -3.13954 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 -1.733746 -0.448916 0.000000 2 6 0 -1.733611 0.959043 0.000207 3 6 0 -2.123543 1.611948 -1.161342 4 6 0 -2.124153 -1.101417 -1.161548 5 1 0 -1.272016 -0.994482 0.817680 6 1 0 -1.271940 1.504309 0.818110 7 1 0 -1.969166 2.685377 -1.263113 8 1 0 -1.969703 -2.174747 -1.263948 9 6 0 -3.214596 -0.515738 -2.026562 10 1 0 -3.152509 -0.901607 -3.060864 11 1 0 -4.188162 -0.880954 -1.634424 12 6 0 -3.214102 1.026831 -2.026680 13 1 0 -4.187596 1.392771 -1.635071 14 1 0 -3.151330 1.412470 -3.061026 15 6 0 1.270499 0.254830 -1.124072 16 1 0 1.103808 0.254318 -0.038941 17 1 0 2.316163 0.254770 -1.456223 18 8 0 0.616141 1.419452 -1.695745 19 8 0 0.615678 -0.909040 -1.696855 20 6 0 -0.510721 0.955421 -2.407942 21 1 0 -0.837252 1.670336 -3.138822 22 6 0 -0.510851 -0.443912 -2.408658 23 1 0 -0.838469 -1.158246 -3.139540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407959 0.000000 3 C 2.397461 1.388354 0.000000 4 C 1.388297 2.397435 2.713365 0.000000 5 H 1.086019 2.167393 3.381583 2.157525 0.000000 6 H 2.167408 1.086011 2.157555 3.381586 2.498791 7 H 3.387428 2.152137 1.089238 3.791325 4.284516 8 H 2.152146 3.387398 3.791207 1.089210 2.492583 9 C 2.510844 2.911372 2.542843 1.510078 3.477431 10 H 3.403925 3.852979 3.314350 2.169065 4.311378 11 H 2.980295 3.475979 3.271241 2.128931 3.811773 12 C 2.911480 2.510920 1.510129 2.542810 3.993468 13 H 3.476586 2.980654 2.129031 3.271543 4.496173 14 H 3.852815 3.403920 2.169087 3.314021 4.936557 15 C 3.283943 3.283991 3.655500 3.655745 3.434467 16 H 2.923656 2.923887 3.676784 3.676683 2.817417 17 H 4.360908 4.360947 4.651868 4.652148 4.427899 18 O 3.447944 2.934206 2.797947 3.761563 3.963524 19 O 2.934421 3.448030 3.761049 2.798256 3.145405 20 C 3.044033 2.700862 2.141549 2.896074 3.845300 21 H 3.891932 3.341093 2.359742 3.639827 4.790009 22 C 2.701320 3.044020 2.895364 2.142508 3.360321 23 H 3.340865 3.891298 3.638497 2.359802 3.984266 6 7 8 9 10 6 H 0.000000 7 H 2.492496 0.000000 8 H 4.284541 4.860124 0.000000 9 C 3.993327 3.518677 2.209898 0.000000 10 H 4.936741 4.183140 2.499765 1.105681 0.000000 11 H 4.495415 4.216697 2.594747 1.111299 1.762877 12 C 3.477472 2.209904 3.518578 1.542569 2.189110 13 H 3.812032 2.594343 4.217104 2.177705 2.892829 14 H 4.311408 2.500059 4.182566 2.189088 2.314077 15 C 3.434715 4.052446 4.052323 4.639433 4.965029 16 H 2.818012 4.105096 4.104567 4.815832 5.346440 17 H 4.428140 4.930435 4.930332 5.613222 5.815364 18 O 3.145078 2.910936 4.448742 4.304526 4.631802 19 O 3.963887 4.448526 2.910948 3.864504 4.007469 20 C 3.359783 2.535832 3.638036 3.101725 3.294526 21 H 3.984197 2.414502 4.425185 3.415817 3.461413 22 C 3.845368 3.637500 2.536612 2.731555 2.759205 23 H 4.789581 4.424126 2.414707 2.701392 2.329557 11 12 13 14 15 11 H 0.000000 12 C 2.177683 0.000000 13 H 2.273725 1.111288 0.000000 14 H 2.893097 1.105681 1.762834 0.000000 15 C 5.598879 4.639217 5.598824 4.964322 0.000000 16 H 5.642637 4.815831 5.642930 5.346075 1.097859 17 H 6.605140 5.612961 6.604992 5.814563 1.097150 18 O 5.327002 3.864509 4.804194 4.007228 1.453045 19 O 4.804328 4.303905 5.326687 4.630413 1.453088 20 C 4.182604 2.731067 3.782594 2.758302 2.304755 21 H 4.472236 2.701921 3.682813 2.329700 3.241217 22 C 3.783261 3.101058 4.182140 3.293003 2.304693 23 H 3.682758 3.414184 4.470768 3.458912 3.241395 16 17 18 19 20 16 H 0.000000 17 H 1.865072 0.000000 18 O 2.083352 2.074591 0.000000 19 O 2.083351 2.074610 2.328492 0.000000 20 C 2.951341 3.063977 1.411512 2.291426 0.000000 21 H 3.922000 3.844346 2.063435 3.292940 1.073271 22 C 2.951306 3.063870 2.291393 1.411409 1.399333 23 H 3.921924 3.844720 3.293169 2.063489 2.260585 21 22 23 21 H 0.000000 22 C 2.260469 0.000000 23 H 2.828582 1.073217 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533290 1.0814514 0.9943156 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.276305350753 -0.848329052561 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.276050237725 1.812327863771 0.000391173310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.012914928174 3.046139504562 -2.194618326618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.014067661115 -2.081377243995 -2.195007610201 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 H5 Shell 5 S 6 bf 17 - 17 -2.403762103416 -1.879299379975 1.545191264338 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 H6 Shell 6 S 6 bf 18 - 18 -2.403618484230 2.842731273345 1.546003846575 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 H7 Shell 7 S 6 bf 19 - 19 -3.721184676957 5.074626337660 -2.386937644888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.722199459890 -4.109676994205 -2.388515566209 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 C9 Shell 9 SP 6 bf 21 - 24 -6.074706294637 -0.974604332213 -3.829647171313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.957378868224 -1.703791065383 -5.784194690009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -7.914479406926 -1.664762551561 -3.088613745015 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 C12 Shell 12 SP 6 bf 27 - 30 -6.073772769927 1.940428618867 -3.829870158997 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 H13 Shell 13 S 6 bf 31 - 31 -7.913409821935 2.631954999935 -3.089836397823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.955150881114 2.669180715027 -5.784500825642 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 C15 Shell 15 SP 6 bf 33 - 36 2.400894935338 0.481558154553 -2.124188233645 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 H16 Shell 16 S 6 bf 37 - 37 2.085894596521 0.480590614773 -0.073587825341 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 H17 Shell 17 S 6 bf 38 - 38 4.376913522356 0.481444770985 -2.751862658409 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 O18 Shell 18 SP 6 bf 39 - 42 1.164337522475 2.682374782886 -3.204493641210 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 O19 Shell 19 SP 6 bf 43 - 46 1.163462579276 -1.717837399729 -3.206591237218 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 C20 Shell 20 SP 6 bf 47 - 50 -0.965123047081 1.805483275717 -4.550350923873 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 H21 Shell 21 S 6 bf 51 - 51 -1.582177210978 3.156476834009 -5.931513959876 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 C22 Shell 22 SP 6 bf 52 - 55 -0.965368711478 -0.838872862992 -4.551703967784 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 H23 Shell 23 S 6 bf 56 - 56 -1.584477007682 -2.188768490401 -5.932870783240 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 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1423557388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373942969E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48622 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 1 1 C 1S 0.07833 0.31893 -0.02260 0.34741 -0.26084 2 1PX 0.00693 -0.04183 -0.00275 0.00622 -0.03275 3 1PY 0.01519 0.05630 0.01636 0.08226 -0.06054 4 1PZ -0.03269 -0.10649 0.01278 0.00619 -0.00125 5 2 C 1S 0.07834 0.31892 0.02252 0.34696 -0.26137 6 1PX 0.00693 -0.04181 0.00278 0.00627 -0.03267 7 1PY -0.01518 -0.05625 0.01638 -0.08258 0.06016 8 1PZ -0.03270 -0.10652 -0.01275 0.00635 -0.00099 9 3 C 1S 0.07849 0.34279 0.04734 0.07147 -0.02364 10 1PX 0.01942 -0.03426 0.01571 0.03914 -0.12762 11 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01321 12 1PZ -0.00058 0.01494 -0.00396 0.14884 -0.11345 13 4 C 1S 0.07846 0.34275 -0.04743 0.07236 -0.02250 14 1PX 0.01941 -0.03423 -0.01566 0.03918 -0.12767 15 1PY 0.02806 0.10656 0.00217 0.03776 -0.01318 16 1PZ -0.00057 0.01499 0.00397 0.14886 -0.11344 17 5 H 1S 0.02534 0.09112 -0.01100 0.14484 -0.11107 18 6 H 1S 0.02534 0.09112 0.01098 0.14464 -0.11130 19 7 H 1S 0.02764 0.10994 0.02648 0.00879 -0.00959 20 8 H 1S 0.02763 0.10991 -0.02650 0.00920 -0.00904 21 9 C 1S 0.05196 0.35852 -0.01644 -0.16195 0.36172 22 1PX 0.01963 0.06178 -0.00807 0.01093 -0.05255 23 1PY 0.00818 0.05600 0.01024 -0.02758 0.06870 24 1PZ 0.00953 0.05335 -0.00313 0.05531 -0.03075 25 10 H 1S 0.02105 0.13598 -0.00920 -0.09967 0.16277 26 11 H 1S 0.01688 0.13861 -0.00631 -0.06348 0.16950 27 12 C 1S 0.05197 0.35854 0.01628 -0.16243 0.36110 28 1PX 0.01963 0.06174 0.00806 0.01081 -0.05277 29 1PY -0.00819 -0.05602 0.01027 0.02729 -0.06904 30 1PZ 0.00953 0.05336 0.00311 0.05521 -0.03087 31 13 H 1S 0.01688 0.13861 0.00625 -0.06371 0.16922 32 14 H 1S 0.02106 0.13601 0.00913 -0.09991 0.16246 33 15 C 1S 0.32743 -0.12252 0.00014 0.32592 0.30484 34 1PX -0.15185 0.02440 0.00001 0.02603 0.03261 35 1PY 0.00006 0.00002 0.24857 0.00002 0.00008 36 1PZ -0.11813 0.03800 0.00009 0.03215 0.00047 37 16 H 1S 0.10656 -0.03308 0.00005 0.16316 0.12528 38 17 H 1S 0.09840 -0.04772 0.00005 0.15057 0.14905 39 18 O 1S 0.46968 -0.14643 0.62351 0.04743 0.07266 40 1PX -0.06627 -0.03276 -0.06257 0.16032 0.15761 41 1PY -0.21018 0.05235 -0.08804 -0.04674 -0.05151 42 1PZ -0.02421 -0.00928 -0.02665 0.13815 0.10537 43 19 O 1S 0.46989 -0.14667 -0.62335 0.04734 0.07242 44 1PX -0.06623 -0.03274 0.06258 0.16028 0.15749 45 1PY 0.21026 -0.05236 -0.08795 0.04652 0.05129 46 1PZ -0.02404 -0.00931 0.02662 0.13817 0.10536 47 20 C 1S 0.29770 0.08229 0.15949 -0.34027 -0.26040 48 1PX 0.13704 -0.09792 0.12182 0.00286 -0.00093 49 1PY -0.07184 -0.01737 0.11257 0.07170 0.05833 50 1PZ 0.09568 -0.00355 0.07643 0.05888 0.00783 51 21 H 1S 0.07466 0.05558 0.06661 -0.15773 -0.09798 52 22 C 1S 0.29777 0.08218 -0.15942 -0.34015 -0.26018 53 1PX 0.13712 -0.09795 -0.12174 0.00281 -0.00105 54 1PY 0.07166 0.01747 0.11277 -0.07184 -0.05850 55 1PZ 0.09581 -0.00358 -0.07634 0.05879 0.00778 56 23 H 1S 0.07466 0.05558 -0.06660 -0.15760 -0.09778 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22651 -0.04012 -0.13041 0.27369 -0.19909 2 1PX 0.03162 0.01985 0.01667 0.02372 -0.07302 3 1PY 0.16124 -0.00346 0.08829 -0.18276 -0.22223 4 1PZ 0.09488 -0.00559 0.01038 -0.01479 -0.21609 5 2 C 1S 0.22647 -0.04030 0.13062 -0.27360 -0.19912 6 1PX -0.03160 0.01986 -0.01660 -0.02373 -0.07296 7 1PY 0.16129 0.00333 0.08809 -0.18282 0.22228 8 1PZ -0.09483 -0.00555 -0.01021 0.01483 -0.21602 9 3 C 1S 0.45044 -0.01743 0.08659 -0.05588 0.36695 10 1PX -0.02357 0.03108 -0.02986 -0.18347 0.01675 11 1PY 0.01793 -0.00427 -0.00691 0.00340 0.13521 12 1PZ 0.01945 -0.02978 0.10400 -0.23222 -0.02721 13 4 C 1S -0.45036 -0.01724 -0.08690 0.05574 0.36694 14 1PX 0.02333 0.03107 0.02978 0.18352 0.01684 15 1PY 0.01793 0.00423 -0.00673 0.00333 -0.13521 16 1PZ -0.01947 -0.02966 -0.10394 0.23221 -0.02725 17 5 H 1S -0.10205 -0.01390 -0.07691 0.17636 -0.13886 18 6 H 1S 0.10204 -0.01400 0.07703 -0.17630 -0.13888 19 7 H 1S 0.21565 -0.00753 0.02295 -0.02657 0.25165 20 8 H 1S -0.21564 -0.00742 -0.02317 0.02647 0.25166 21 9 C 1S -0.24911 -0.05796 -0.00987 -0.35331 -0.14476 22 1PX -0.06398 0.03200 0.00614 0.02919 0.16661 23 1PY 0.14721 -0.00952 0.00655 0.19066 -0.15115 24 1PZ -0.05246 -0.01770 -0.03335 0.03591 0.11403 25 10 H 1S -0.11784 -0.01046 0.01818 -0.21517 -0.09229 26 11 H 1S -0.11711 -0.04283 -0.01534 -0.19978 -0.09841 27 12 C 1S 0.24965 -0.05800 0.00994 0.35338 -0.14465 28 1PX 0.06394 0.03202 -0.00623 -0.02912 0.16665 29 1PY 0.14708 0.00948 0.00641 0.19063 0.15112 30 1PZ 0.05249 -0.01774 0.03328 -0.03601 0.11408 31 13 H 1S 0.11740 -0.04286 0.01536 0.19984 -0.09834 32 14 H 1S 0.11803 -0.01044 -0.01814 0.21522 -0.09224 33 15 C 1S 0.00077 0.44580 0.00006 -0.00004 0.03931 34 1PX 0.00008 0.09701 0.00007 0.00000 0.02292 35 1PY -0.06679 -0.00012 0.28199 0.06822 0.00013 36 1PZ 0.00002 0.08249 0.00016 0.00002 0.01774 37 16 H 1S 0.00035 0.23522 0.00004 -0.00002 0.01921 38 17 H 1S 0.00037 0.23735 0.00003 -0.00002 0.02863 39 18 O 1S -0.09221 -0.37010 0.11788 0.03483 0.03690 40 1PX -0.05331 0.09850 0.30251 0.08125 0.01451 41 1PY 0.02186 -0.16922 -0.06461 -0.01492 0.03681 42 1PZ -0.02360 0.07991 0.23238 0.04219 0.03687 43 19 O 1S 0.09234 -0.36998 -0.11802 -0.03472 0.03681 44 1PX 0.05407 0.09858 -0.30256 -0.08123 0.01420 45 1PY 0.02207 0.16914 -0.06424 -0.01489 -0.03692 46 1PZ 0.02421 0.08012 -0.23244 -0.04222 0.03661 47 20 C 1S 0.08261 0.24790 -0.34471 -0.06171 -0.04223 48 1PX -0.05080 -0.12913 -0.02478 -0.01351 -0.06125 49 1PY 0.05964 -0.21357 -0.23464 -0.04147 0.08066 50 1PZ 0.00342 -0.09971 0.04231 -0.01752 0.03669 51 21 H 1S 0.07454 0.10066 -0.25989 -0.02606 0.01389 52 22 C 1S -0.08381 0.24790 0.34479 0.06166 -0.04199 53 1PX 0.05068 -0.12910 0.02460 0.01349 -0.06117 54 1PY 0.05939 0.21371 -0.23459 -0.04152 -0.08085 55 1PZ -0.00323 -0.09948 -0.04251 0.01742 0.03657 56 23 H 1S -0.07508 0.10067 0.25994 0.02606 0.01412 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05637 -0.00350 -0.03815 -0.21858 -0.01564 2 1PX 0.08934 0.15546 -0.01918 -0.04430 -0.08026 3 1PY -0.03119 -0.11687 0.17269 0.12286 -0.05485 4 1PZ 0.16898 0.13713 -0.17099 -0.14091 -0.04047 5 2 C 1S 0.05638 -0.00350 -0.03821 0.21863 -0.01536 6 1PX 0.08933 0.15545 -0.01921 0.04437 -0.08016 7 1PY 0.03113 0.11679 -0.17268 0.12276 0.05504 8 1PZ 0.16901 0.13715 -0.17109 0.14093 -0.04019 9 3 C 1S -0.01956 0.00391 -0.05527 -0.21927 -0.01743 10 1PX 0.04721 0.08966 0.03974 -0.04690 -0.05529 11 1PY 0.14475 0.18801 -0.24653 -0.16947 -0.00426 12 1PZ -0.05181 -0.04188 -0.07118 0.13960 0.12719 13 4 C 1S -0.01956 0.00393 -0.05533 0.21933 -0.01709 14 1PX 0.04712 0.08960 0.03972 0.04697 -0.05515 15 1PY -0.14471 -0.18811 0.24653 -0.16945 0.00417 16 1PZ -0.05187 -0.04199 -0.07107 -0.13980 0.12703 17 5 H 1S 0.14206 0.14872 -0.16085 -0.23335 -0.03060 18 6 H 1S 0.14207 0.14868 -0.16092 0.23336 -0.03023 19 7 H 1S 0.09551 0.13324 -0.17539 -0.23891 -0.02360 20 8 H 1S 0.09549 0.13332 -0.17539 0.23899 -0.02339 21 9 C 1S -0.00587 0.01753 -0.00520 -0.17286 0.00349 22 1PX -0.00583 -0.06968 0.17208 0.17860 -0.25735 23 1PY -0.06734 -0.07303 0.13833 0.06648 0.01854 24 1PZ -0.14637 -0.15191 -0.00253 0.06915 0.26334 25 10 H 1S 0.11124 0.11459 -0.02556 -0.13279 -0.18427 26 11 H 1S -0.01655 0.03088 -0.13465 -0.18378 0.21538 27 12 C 1S -0.00593 0.01755 -0.00521 0.17284 0.00375 28 1PX -0.00578 -0.06966 0.17206 -0.17808 -0.25776 29 1PY 0.06729 0.07306 -0.13844 0.06656 -0.01822 30 1PZ -0.14636 -0.15188 -0.00253 -0.06970 0.26320 31 13 H 1S -0.01654 0.03097 -0.13473 0.18340 0.21569 32 14 H 1S 0.11120 0.11454 -0.02551 0.13308 -0.18411 33 15 C 1S 0.09629 0.00951 0.03689 -0.00008 0.12410 34 1PX 0.26680 -0.28869 -0.05813 -0.00011 0.19082 35 1PY -0.00010 -0.00012 -0.00026 -0.16695 -0.00035 36 1PZ 0.09169 0.34002 0.35279 -0.00032 0.27742 37 16 H 1S 0.09465 0.25507 0.25139 -0.00020 0.23559 38 17 H 1S 0.19934 -0.24030 -0.08233 -0.00004 0.13925 39 18 O 1S 0.14879 -0.07000 0.10819 0.02492 -0.07296 40 1PX 0.08791 -0.24904 -0.10166 -0.14120 -0.24230 41 1PY 0.26454 -0.04488 0.20136 0.04046 0.08595 42 1PZ -0.05526 0.19868 0.18912 -0.12612 -0.14528 43 19 O 1S 0.14881 -0.07001 0.10818 -0.02483 -0.07307 44 1PX 0.08784 -0.24899 -0.10152 0.14154 -0.24206 45 1PY -0.26457 0.04480 -0.20150 0.04044 -0.08558 46 1PZ -0.05547 0.19874 0.18912 0.12625 -0.14513 47 20 C 1S 0.06105 -0.01201 0.03058 -0.04217 0.04320 48 1PX -0.09775 -0.01022 -0.16196 0.12383 0.17903 49 1PY 0.25571 0.00597 0.10674 -0.03096 0.14725 50 1PZ -0.21777 0.18951 0.04920 0.05829 0.02766 51 21 H 1S 0.25943 -0.07179 0.07362 -0.09669 0.02680 52 22 C 1S 0.06103 -0.01202 0.03057 0.04208 0.04333 53 1PX -0.09793 -0.01023 -0.16218 -0.12397 0.17870 54 1PY -0.25548 -0.00615 -0.10679 -0.03061 -0.14740 55 1PZ -0.21798 0.18945 0.04896 -0.05839 0.02744 56 23 H 1S 0.25944 -0.07168 0.07385 0.09667 0.02693 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 1 1 C 1S -0.09952 0.00563 0.00213 0.02657 -0.04417 2 1PX -0.06427 0.04413 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1PZ 0.00117 0.00287 0.10537 -0.01006 0.01044 9 3 C 1S -0.00290 -0.06883 -0.19566 -0.00444 -0.01118 10 1PX -0.01971 0.16021 0.31250 0.01182 0.02184 11 1PY 0.00411 0.10728 0.13344 0.00307 -0.00102 12 1PZ 0.01186 0.00110 0.28444 -0.01120 0.01316 13 4 C 1S -0.00287 0.06861 -0.19562 0.00439 0.01125 14 1PX -0.01964 -0.15998 0.31245 -0.01174 -0.02189 15 1PY -0.00407 0.10709 -0.13366 0.00300 -0.00098 16 1PZ 0.01178 -0.00078 0.28423 0.01133 -0.01324 17 5 H 1S -0.00127 0.05623 -0.13477 0.00527 0.00581 18 6 H 1S -0.00127 -0.05633 -0.13473 -0.00533 -0.00577 19 7 H 1S -0.00528 -0.12650 0.01242 -0.01494 -0.00490 20 8 H 1S -0.00525 0.12649 0.01226 0.01490 0.00486 21 9 C 1S 0.00675 0.15986 0.13412 0.01482 -0.02473 22 1PX -0.00129 -0.07166 0.34731 -0.00041 -0.02180 23 1PY 0.00126 0.61702 -0.09979 0.01539 -0.02444 24 1PZ 0.00747 -0.04876 0.24837 -0.00685 -0.02776 25 10 H 1S 0.00999 0.07483 0.10064 0.00045 -0.01314 26 11 H 1S -0.01711 0.04137 0.12130 -0.00682 0.00116 27 12 C 1S 0.00676 -0.15970 0.13442 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0.00442 -0.00669 -0.43642 -0.25765 48 1PX 0.26679 0.02134 -0.01274 -0.26824 0.21906 49 1PY 0.10647 0.00401 -0.00603 0.17607 0.46370 50 1PZ 0.23303 -0.00682 0.00834 -0.09594 0.19897 51 21 H 1S 0.13540 -0.00393 0.00855 0.12053 0.13275 52 22 C 1S 0.12628 -0.00445 -0.00677 0.43661 0.25768 53 1PX 0.26702 -0.02138 -0.01279 0.26814 -0.21908 54 1PY -0.10683 0.00404 0.00606 0.17569 0.46388 55 1PZ 0.23278 0.00681 0.00827 0.09615 -0.19850 56 23 H 1S 0.13536 0.00393 0.00856 -0.12073 -0.13285 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 1 1 C 1S -0.05768 -0.02085 0.11077 -0.09947 -0.01122 2 1PX -0.01515 -0.01318 0.01750 0.05072 -0.01334 3 1PY -0.09001 0.01019 0.54197 0.06062 0.00706 4 1PZ 0.09898 0.00531 0.14903 0.15255 -0.01465 5 2 C 1S 0.05770 -0.02080 -0.11067 -0.09950 -0.01116 6 1PX 0.01522 -0.01317 -0.01743 0.05062 -0.01332 7 1PY -0.08998 -0.01026 0.54208 -0.06065 -0.00712 8 1PZ -0.09888 0.00532 -0.14906 0.15253 -0.01464 9 3 C 1S 0.19496 0.00225 -0.02286 0.12240 -0.00885 10 1PX -0.27205 0.01108 -0.07996 0.05299 0.00595 11 1PY -0.12811 -0.01268 0.18374 -0.13439 -0.00359 12 1PZ -0.23921 0.00706 -0.21849 0.07449 -0.00234 13 4 C 1S -0.19500 0.00221 0.02270 0.12222 -0.00886 14 1PX 0.27214 0.01112 0.08004 0.05311 0.00597 15 1PY -0.12832 0.01264 0.18345 0.13435 0.00356 16 1PZ 0.23932 0.00709 0.21845 0.07466 -0.00233 17 5 H 1S -0.09753 0.01101 0.07508 -0.03028 0.02026 18 6 H 1S 0.09737 0.01102 -0.07504 -0.03023 0.02025 19 7 H 1S -0.02407 0.00796 -0.19556 0.03508 0.00921 20 8 H 1S 0.02403 0.00794 0.19550 0.03523 0.00917 21 9 C 1S 0.26439 -0.00533 -0.05440 -0.06034 -0.00126 22 1PX 0.36350 -0.01974 0.01181 -0.24648 -0.00218 23 1PY 0.11452 0.00247 -0.13146 0.03107 -0.00035 24 1PZ 0.23748 0.03909 0.08909 0.30910 0.01229 25 10 H 1S 0.03517 0.04554 0.08718 0.38969 0.01292 26 11 H 1S 0.08205 -0.03096 -0.03113 -0.31000 -0.00605 27 12 C 1S -0.26436 -0.00537 0.05446 -0.06050 -0.00128 28 1PX -0.36300 -0.01983 -0.01182 -0.24686 -0.00221 29 1PY 0.11474 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0.00141 -0.00077 49 1PY 0.03480 -0.00076 0.02681 -0.02706 -0.00130 50 1PZ -0.00110 0.04676 -0.00868 -0.00787 -0.01519 51 21 H 1S 0.00718 0.05449 -0.03297 0.02268 -0.00869 52 22 C 1S 0.02085 -0.00670 -0.01453 -0.02865 -0.00122 53 1PX -0.03498 0.05096 -0.00066 0.00134 -0.00075 54 1PY 0.03483 0.00065 0.02675 0.02708 0.00125 55 1PZ 0.00117 0.04672 0.00869 -0.00784 -0.01518 56 23 H 1S -0.00714 0.05444 0.03288 0.02264 -0.00870 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14053 -0.05430 -0.02004 -0.25237 -0.14989 2 1PX 0.15558 0.01394 -0.01500 0.00730 -0.04160 3 1PY 0.09686 0.02500 -0.07268 -0.08701 0.08162 4 1PZ 0.34748 0.05021 -0.00734 0.10953 -0.09654 5 2 C 1S -0.14083 -0.05450 0.01935 0.25209 -0.15058 6 1PX 0.15545 0.01373 0.01512 -0.00736 -0.04153 7 1PY -0.09668 -0.02400 -0.07299 -0.08713 -0.08112 8 1PZ 0.34762 0.05012 0.00780 -0.10972 -0.09624 9 3 C 1S 0.31190 0.02387 0.00994 -0.18457 -0.16739 10 1PX 0.00161 -0.01487 -0.00145 -0.07851 -0.06432 11 1PY -0.18278 -0.11980 -0.00067 0.00049 -0.27515 12 1PZ 0.23137 0.02642 0.04128 -0.06892 0.05522 13 4 C 1S 0.31182 0.02412 -0.00976 0.18418 -0.16773 14 1PX 0.00162 -0.01485 0.00118 0.07845 -0.06443 15 1PY 0.18280 0.11979 0.00088 0.00107 0.27487 16 1PZ 0.23126 0.02697 -0.04099 0.06902 0.05524 17 5 H 1S -0.18090 0.01244 -0.00925 0.08172 0.23761 18 6 H 1S -0.18090 0.01223 0.00955 -0.08129 0.23770 19 7 H 1S -0.04466 0.08728 0.01037 0.14812 0.38150 20 8 H 1S -0.04448 0.08732 -0.00916 -0.14726 0.38161 21 9 C 1S -0.06473 -0.10247 -0.05728 -0.07720 -0.17664 22 1PX 0.03212 0.05447 -0.05742 -0.19817 0.10724 23 1PY 0.03038 0.04874 0.01445 0.02289 0.07123 24 1PZ -0.19367 -0.05664 0.12580 0.30440 0.01466 25 10 H 1S -0.11459 0.00065 0.14014 0.35373 0.13510 26 11 H 1S 0.15579 0.14850 -0.05027 -0.21461 0.20198 27 12 C 1S -0.06470 -0.10303 0.05584 0.07707 -0.17702 28 1PX 0.03239 0.05412 0.05816 0.19833 0.10678 29 1PY -0.03041 -0.04893 0.01370 0.02269 -0.07127 30 1PZ -0.19372 -0.05555 -0.12635 -0.30425 0.01541 31 13 H 1S 0.15598 0.14826 0.05218 0.21468 0.20165 32 14 H 1S -0.11471 0.00180 -0.13992 -0.35352 0.13597 33 15 C 1S -0.03178 0.07610 0.00044 -0.00005 -0.01210 34 1PX 0.00821 -0.01279 -0.00010 0.00001 0.00095 35 1PY 0.00000 0.00042 -0.06356 0.01200 -0.00002 36 1PZ -0.01521 -0.03005 -0.00022 0.00007 0.02885 37 16 H 1S 0.03520 -0.02374 -0.00013 -0.00003 -0.02318 38 17 H 1S 0.00812 -0.04010 -0.00023 0.00004 0.01183 39 18 O 1S -0.00106 -0.00336 0.02484 -0.00693 -0.00071 40 1PX 0.01359 -0.06043 -0.00422 0.00713 0.02362 41 1PY -0.00961 0.04971 -0.05615 0.01271 -0.01500 42 1PZ 0.02199 -0.05405 0.02751 -0.00861 0.01385 43 19 O 1S -0.00106 -0.00306 -0.02490 0.00694 -0.00071 44 1PX 0.01359 -0.06048 0.00349 -0.00700 0.02363 45 1PY 0.00959 -0.04898 -0.05676 0.01281 0.01498 46 1PZ 0.02196 -0.05367 -0.02818 0.00870 0.01384 47 20 C 1S 0.06863 -0.28832 0.10485 -0.02780 0.08285 48 1PX 0.00147 0.06329 -0.11869 0.01795 -0.01276 49 1PY 0.06521 -0.26595 0.33856 -0.07789 0.08401 50 1PZ -0.05055 0.17510 -0.28392 0.09600 -0.04701 51 21 H 1S -0.11091 0.48172 -0.46416 0.12988 -0.14701 52 22 C 1S 0.06856 -0.28683 -0.10830 0.02834 0.08284 53 1PX 0.00133 0.06231 0.11977 -0.01816 -0.01290 54 1PY -0.06518 0.26175 0.34145 -0.07831 -0.08396 55 1PZ -0.05046 0.17147 0.28617 -0.09633 -0.04699 56 23 H 1S -0.11082 0.47583 0.46990 -0.13075 -0.14697 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.30083 0.02713 -0.21100 -0.27941 -0.31000 2 1PX 0.02921 0.02406 -0.00491 -0.08609 -0.08655 3 1PY 0.04573 -0.04478 -0.02859 -0.18276 0.25141 4 1PZ 0.12403 0.06973 0.07196 -0.17048 -0.10098 5 2 C 1S 0.30066 0.02641 0.21106 0.27839 -0.31091 6 1PX -0.02909 0.02396 0.00499 0.08579 -0.08575 7 1PY 0.04566 0.04508 -0.02848 -0.18360 -0.24953 8 1PZ -0.12381 0.06975 -0.07179 0.17016 -0.09956 9 3 C 1S -0.28299 -0.16816 -0.06249 0.20143 0.11934 10 1PX -0.03026 0.03768 -0.07962 0.03126 0.11770 11 1PY -0.01518 -0.23380 0.07714 0.28167 0.07591 12 1PZ -0.17184 0.07488 -0.13971 -0.02004 0.18177 13 4 C 1S 0.28322 -0.16816 0.06228 -0.20131 0.11957 14 1PX 0.03037 0.03759 0.07973 -0.03089 0.11813 15 1PY -0.01502 0.23332 0.07744 0.28179 -0.07831 16 1PZ 0.17195 0.07476 0.13984 0.02088 0.18129 17 5 H 1S 0.16392 -0.10120 0.09610 0.25960 0.41165 18 6 H 1S -0.16396 -0.10078 -0.09635 -0.25832 0.41028 19 7 H 1S 0.21888 0.32335 -0.02728 -0.35923 -0.13953 20 8 H 1S -0.21886 0.32301 0.02774 0.35931 -0.14158 21 9 C 1S -0.14402 0.28990 0.35755 -0.10989 0.16101 22 1PX 0.17270 -0.11033 -0.17356 0.06849 -0.01498 23 1PY 0.01882 -0.18682 -0.07781 -0.07547 -0.09197 24 1PZ -0.20609 -0.07614 -0.12900 0.01661 -0.03422 25 10 H 1S -0.08186 -0.27154 -0.32689 0.05084 -0.13129 26 11 H 1S 0.31054 -0.27252 -0.32978 0.08892 -0.11009 27 12 C 1S 0.14392 0.29029 -0.35712 0.11060 0.16009 28 1PX -0.17273 -0.11050 0.17331 -0.06859 -0.01487 29 1PY 0.01892 0.18706 -0.07763 -0.07498 0.09241 30 1PZ 0.20590 -0.07630 0.12894 -0.01686 -0.03463 31 13 H 1S -0.31039 -0.27303 0.32940 -0.08939 -0.10951 32 14 H 1S 0.08184 -0.27185 0.32645 -0.05151 -0.13114 33 15 C 1S 0.00002 -0.00031 0.00000 0.00003 0.01391 34 1PX -0.00001 0.00088 -0.00001 0.00000 -0.00217 35 1PY -0.00870 0.00000 -0.00803 0.00699 -0.00002 36 1PZ 0.00000 -0.00204 -0.00001 0.00004 0.01400 37 16 H 1S -0.00002 0.00439 0.00000 -0.00006 -0.02796 38 17 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 39 18 O 1S 0.00404 0.00142 0.00121 -0.00009 0.00159 40 1PX 0.00106 -0.00411 0.00378 -0.00610 -0.00542 41 1PY -0.00841 -0.00190 -0.00329 0.00526 0.00098 42 1PZ 0.00067 -0.00573 0.00625 0.00133 -0.00656 43 19 O 1S -0.00404 0.00141 -0.00121 0.00010 0.00158 44 1PX -0.00108 -0.00410 -0.00379 0.00608 -0.00542 45 1PY -0.00843 0.00188 -0.00330 0.00526 -0.00100 46 1PZ -0.00069 -0.00572 -0.00626 -0.00136 -0.00657 47 20 C 1S 0.02085 -0.01837 0.02268 -0.00309 -0.01986 48 1PX -0.02968 -0.00662 -0.00783 0.01241 -0.00025 49 1PY 0.04296 -0.01624 0.03870 -0.02335 -0.01856 50 1PZ -0.03071 0.00896 -0.02839 0.00086 0.00404 51 21 H 1S -0.07037 0.03480 -0.07015 0.02594 0.03596 52 22 C 1S -0.02094 -0.01837 -0.02277 0.00302 -0.01987 53 1PX 0.02974 -0.00653 0.00790 -0.01244 -0.00020 54 1PY 0.04301 0.01634 0.03875 -0.02328 0.01869 55 1PZ 0.03078 0.00903 0.02848 -0.00086 0.00413 56 23 H 1S 0.07052 0.03491 0.07031 -0.02583 0.03612 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00586 2 1PX 0.19472 3 1PY -0.22530 4 1PZ 0.36310 5 2 C 1S 0.00401 6 1PX -0.19517 7 1PY -0.22661 8 1PZ -0.36375 9 3 C 1S -0.06522 10 1PX 0.04438 11 1PY 0.25877 12 1PZ -0.06569 13 4 C 1S 0.06584 14 1PX -0.04371 15 1PY 0.25854 16 1PZ 0.06685 17 5 H 1S -0.39124 18 6 H 1S 0.39364 19 7 H 1S -0.17132 20 8 H 1S 0.17077 21 9 C 1S -0.09192 22 1PX -0.03126 23 1PY -0.03893 24 1PZ -0.07055 25 10 H 1S -0.00376 26 11 H 1S 0.04382 27 12 C 1S 0.09271 28 1PX 0.03118 29 1PY -0.03846 30 1PZ 0.07031 31 13 H 1S -0.04430 32 14 H 1S 0.00304 33 15 C 1S 0.00003 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00003 37 16 H 1S -0.00007 38 17 H 1S 0.00000 39 18 O 1S 0.00029 40 1PX 0.00080 41 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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 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.71414 47 20 C 1S 0.00000 1.12967 48 1PX 0.00000 0.00000 0.88915 49 1PY 0.00000 0.00000 0.00000 0.97605 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99897 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 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 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.82535 52 22 C 1S 0.00000 1.12964 53 1PX 0.00000 0.00000 0.88922 54 1PY 0.00000 0.00000 0.00000 0.97594 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99908 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82532 Gross orbital populations: 1 1 1 C 1S 1.10351 2 1PX 1.05075 3 1PY 1.00040 4 1PZ 1.01972 5 2 C 1S 1.10352 6 1PX 1.05090 7 1PY 1.00039 8 1PZ 1.01977 9 3 C 1S 1.12079 10 1PX 0.95940 11 1PY 1.04872 12 1PZ 0.96762 13 4 C 1S 1.12078 14 1PX 0.95955 15 1PY 1.04873 16 1PZ 0.96771 17 5 H 1S 0.85670 18 6 H 1S 0.85668 19 7 H 1S 0.86795 20 8 H 1S 0.86793 21 9 C 1S 1.08631 22 1PX 1.07749 23 1PY 1.00091 24 1PZ 1.09982 25 10 H 1S 0.87074 26 11 H 1S 0.85782 27 12 C 1S 1.08632 28 1PX 1.07750 29 1PY 1.00096 30 1PZ 1.09980 31 13 H 1S 0.85783 32 14 H 1S 0.87073 33 15 C 1S 1.12671 34 1PX 0.96826 35 1PY 0.68783 36 1PZ 1.00376 37 16 H 1S 0.87367 38 17 H 1S 0.87190 39 18 O 1S 1.85725 40 1PX 1.45285 41 1PY 1.40144 42 1PZ 1.71439 43 19 O 1S 1.85724 44 1PX 1.45285 45 1PY 1.40160 46 1PZ 1.71414 47 20 C 1S 1.12967 48 1PX 0.88915 49 1PY 0.97605 50 1PZ 0.99897 51 21 H 1S 0.82535 52 22 C 1S 1.12964 53 1PX 0.88922 54 1PY 0.97594 55 1PZ 0.99908 56 23 H 1S 0.82532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096768 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856698 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867927 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264524 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857822 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264579 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870732 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786561 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873675 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871897 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425935 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425826 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993842 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825353 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993876 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825321 Mulliken charges: 1 1 C -0.174378 2 C -0.174576 3 C -0.096519 4 C -0.096768 5 H 0.143302 6 H 0.143321 7 H 0.132051 8 H 0.132073 9 C -0.264524 10 H 0.129263 11 H 0.142178 12 C -0.264579 13 H 0.142173 14 H 0.129268 15 C 0.213439 16 H 0.126325 17 H 0.128103 18 O -0.425935 19 O -0.425826 20 C 0.006158 21 H 0.174647 22 C 0.006124 23 H 0.174679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031076 2 C -0.031255 3 C 0.035532 4 C 0.035305 9 C 0.006917 12 C 0.006862 15 C 0.467868 18 O -0.425935 19 O -0.425826 20 C 0.180805 22 C 0.180803 APT charges: 1 1 C -0.174378 2 C -0.174576 3 C -0.096519 4 C -0.096768 5 H 0.143302 6 H 0.143321 7 H 0.132051 8 H 0.132073 9 C -0.264524 10 H 0.129263 11 H 0.142178 12 C -0.264579 13 H 0.142173 14 H 0.129268 15 C 0.213439 16 H 0.126325 17 H 0.128103 18 O -0.425935 19 O -0.425826 20 C 0.006158 21 H 0.174647 22 C 0.006124 23 H 0.174679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031076 2 C -0.031255 3 C 0.035532 4 C 0.035305 9 C 0.006917 12 C 0.006862 15 C 0.467868 18 O -0.425935 19 O -0.425826 20 C 0.180805 22 C 0.180803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0001 Z= -0.8201 Tot= 1.4154 N-N= 3.821423557388D+02 E-N=-6.880773013676D+02 KE=-3.752893960346D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023691 2 O -1.086771 -1.118409 3 O -1.057411 -0.868339 4 O -0.964280 -0.969581 5 O -0.953674 -0.967511 6 O -0.944925 -0.984038 7 O -0.867809 -0.803182 8 O -0.801060 -0.735987 9 O -0.787716 -0.817658 10 O -0.765503 -0.794924 11 O -0.658263 -0.633342 12 O -0.634246 -0.606784 13 O -0.621550 -0.602744 14 O -0.602478 -0.640980 15 O -0.583671 -0.555607 16 O -0.567796 -0.543439 17 O -0.552634 -0.507325 18 O -0.528805 -0.499505 19 O -0.502938 -0.527598 20 O -0.499281 -0.493965 21 O -0.493852 -0.487844 22 O -0.486216 -0.342760 23 O -0.463790 -0.415833 24 O -0.461717 -0.470797 25 O -0.443936 -0.403913 26 O -0.429388 -0.448082 27 O -0.423915 -0.445382 28 O -0.388795 -0.382058 29 O -0.308451 -0.370854 30 O -0.298957 -0.302334 31 V 0.016330 -0.300406 32 V 0.017870 -0.285209 33 V 0.061146 -0.190742 34 V 0.083466 -0.151132 35 V 0.089343 -0.257396 36 V 0.113459 -0.133737 37 V 0.143965 -0.214547 38 V 0.148815 -0.227470 39 V 0.162433 -0.159711 40 V 0.168111 -0.154229 41 V 0.173744 -0.219010 42 V 0.184890 -0.270752 43 V 0.185579 -0.196647 44 V 0.188632 -0.267240 45 V 0.192296 -0.245693 46 V 0.199765 -0.226002 47 V 0.207496 -0.259820 48 V 0.208363 -0.240242 49 V 0.212164 -0.257046 50 V 0.217984 -0.270276 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261828 54 V 0.236027 -0.243500 55 V 0.239531 -0.246720 56 V 0.241070 -0.215528 Total kinetic energy from orbitals=-3.752893960346D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.001 83.072 -0.866 0.015 68.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014218 0.000032951 0.000030378 2 6 0.000012001 -0.000028701 0.000023909 3 6 -0.000004743 0.000011852 -0.000037273 4 6 0.000003321 -0.000011973 -0.000044403 5 1 0.000001477 0.000000586 0.000000301 6 1 0.000001839 -0.000001105 0.000000143 7 1 -0.000000470 -0.000001917 -0.000003963 8 1 -0.000003416 -0.000002405 0.000000280 9 6 -0.000006550 0.000004690 0.000003097 10 1 0.000004534 0.000002942 -0.000001100 11 1 -0.000001947 -0.000002814 -0.000005687 12 6 0.000003800 0.000000334 0.000002495 13 1 0.000000986 0.000000613 0.000001023 14 1 0.000004398 -0.000000237 -0.000003021 15 6 0.000000919 -0.000001925 0.000000259 16 1 0.000001548 -0.000000010 -0.000000204 17 1 -0.000000661 0.000000172 -0.000001579 18 8 -0.000005291 -0.000000504 0.000005291 19 8 0.000006583 0.000001375 0.000006889 20 6 0.000008959 0.000040932 -0.000011097 21 1 -0.000021114 0.000001469 0.000018333 22 6 -0.000013428 -0.000041903 0.000012676 23 1 -0.000006961 -0.000004421 0.000003252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044403 RMS 0.000013551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 1 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2580 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 -0.636887 -0.698607 1.451400 2 6 0 -0.636752 0.698101 1.451606 3 6 0 -1.015654 1.352708 0.274232 4 6 0 -1.016281 -1.352807 0.274038 5 1 0 -0.187212 -1.252356 2.270331 6 1 0 -0.187131 1.251552 2.270756 7 1 0 -0.872166 2.428997 0.185155 8 1 0 -0.872690 -2.428995 0.184312 9 6 0 -2.119841 -0.771164 -0.578258 10 1 0 -2.060862 -1.156518 -1.613251 11 1 0 -3.091117 -1.137127 -0.182960 12 6 0 -2.119348 0.771627 -0.578377 13 1 0 -3.090549 1.138313 -0.183602 14 1 0 -2.059690 1.156750 -1.613416 15 6 0 2.365121 -0.000484 0.323765 16 1 0 2.199120 -0.001000 1.409026 17 1 0 3.410798 -0.000543 -0.008541 18 8 0 1.711548 1.163726 -0.248120 19 8 0 1.711086 -1.163945 -0.249232 20 6 0 0.572014 0.707138 -0.948172 21 1 0 0.272885 1.408220 -1.706285 22 6 0 0.571899 -0.706263 -0.948898 23 1 0 0.271660 -1.406778 -1.707007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.395220 1.399388 0.000000 4 C 1.399321 2.395189 2.705515 0.000000 5 H 1.086045 2.162563 3.384831 2.163939 0.000000 6 H 2.162578 1.086036 2.163975 3.384828 2.503908 7 H 3.382401 2.157618 1.089459 3.785592 4.285962 8 H 2.157628 3.382370 3.785472 1.089426 2.491152 9 C 2.514742 2.911811 2.541024 1.510815 3.475782 10 H 3.410201 3.855003 3.309270 2.165996 4.312999 11 H 2.981052 3.473294 3.273507 2.135488 3.803232 12 C 2.911918 2.514821 1.510873 2.540981 3.993093 13 H 3.473897 2.981411 2.135595 3.273790 4.490707 14 H 3.854843 3.410201 2.166016 3.308937 4.938973 15 C 3.281919 3.281964 3.641870 3.642133 3.445389 16 H 2.920854 2.921083 3.668113 3.668022 2.828837 17 H 4.359184 4.359220 4.637319 4.637618 4.439141 18 O 3.445548 2.936049 2.783198 3.747885 3.973076 19 O 2.936268 3.445636 3.747354 2.783525 3.155876 20 C 3.032409 2.687030 2.105165 2.873995 3.843800 21 H 3.903509 3.362140 2.363443 3.634130 4.806644 22 C 2.687500 3.032408 2.873279 2.106160 3.352299 23 H 3.361919 3.902891 3.632801 2.363524 4.006698 6 7 8 9 10 6 H 0.000000 7 H 2.491059 0.000000 8 H 4.285985 4.857992 0.000000 9 C 3.992948 3.518597 2.210272 0.000000 10 H 4.939148 4.183680 2.502435 1.105977 0.000000 11 H 4.489949 4.216217 2.593304 1.110660 1.762820 12 C 3.475823 2.210276 3.518498 1.542791 2.189093 13 H 3.803489 2.592888 4.216627 2.178102 2.893164 14 H 4.313033 2.502735 4.183104 2.189069 2.313268 15 C 3.445629 4.049891 4.049757 4.639233 4.967673 16 H 2.829428 4.103114 4.102572 4.816210 5.349470 17 H 4.439373 4.927877 4.927762 5.613057 5.818113 18 O 3.155539 2.909332 4.446676 4.304920 4.634458 19 O 3.973436 4.446472 2.909332 3.865040 4.011009 20 C 3.351743 2.516920 3.633870 3.093266 3.293566 21 H 4.006621 2.435298 4.428422 3.427434 3.468849 22 C 3.843870 3.633353 2.517699 2.717914 2.752368 23 H 4.806226 4.427390 2.435477 2.719808 2.347782 11 12 13 14 15 11 H 0.000000 12 C 2.178080 0.000000 13 H 2.275440 1.110648 0.000000 14 H 2.893427 1.105977 1.762776 0.000000 15 C 5.596361 4.639016 5.596304 4.966972 0.000000 16 H 5.640196 4.816211 5.640487 5.349113 1.097883 17 H 6.602813 5.612795 6.602663 5.817318 1.097209 18 O 5.325764 3.865045 4.802597 4.010775 1.452445 19 O 4.802735 4.304299 5.325448 4.633074 1.452491 20 C 4.171976 2.717413 3.766277 2.751466 2.309499 21 H 4.485067 2.720332 3.701906 2.347929 3.237746 22 C 3.766961 3.092613 4.171530 3.292061 2.309424 23 H 3.701851 3.425809 4.483604 3.466357 3.237943 16 17 18 19 20 16 H 0.000000 17 H 1.864849 0.000000 18 O 2.083374 2.073734 0.000000 19 O 2.083372 2.073755 2.327672 0.000000 20 C 2.950477 3.072851 1.413182 2.299337 0.000000 21 H 3.924468 3.835811 2.062953 3.287470 1.075049 22 C 2.950432 3.072728 2.299293 1.413064 1.413401 23 H 3.924407 3.836205 3.287723 2.063012 2.265984 21 22 23 21 H 0.000000 22 C 2.265851 0.000000 23 H 2.814998 1.074985 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574658 1.0844402 0.9968194 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3011707564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= 2.069941 -0.482476 2.736874 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736959344101E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-08 NDo= 72 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 0.001382695 0.005128631 0.003369780 2 6 0.001380467 -0.005125755 0.003361666 3 6 0.010143072 -0.002740520 -0.011347527 4 6 0.010137576 0.002742225 -0.011346407 5 1 -0.000798333 -0.000160147 0.000281098 6 1 -0.000797550 0.000159767 0.000280544 7 1 0.000010870 -0.000077248 0.000061712 8 1 0.000008906 0.000072928 0.000065285 9 6 -0.000698917 -0.000104736 0.000142075 10 1 -0.000221322 0.000032694 -0.000025494 11 1 0.000086194 -0.000052914 0.000171597 12 6 -0.000688706 0.000110322 0.000140869 13 1 0.000089294 0.000050741 0.000178633 14 1 -0.000221885 -0.000029982 -0.000027587 15 6 -0.000657917 -0.000000722 -0.000319791 16 1 -0.000006222 -0.000000185 -0.000017704 17 1 -0.000063608 0.000000362 -0.000046906 18 8 0.000018348 -0.000485018 -0.000685386 19 8 0.000031947 0.000487052 -0.000686696 20 6 -0.010701161 0.007335117 0.009114443 21 1 0.001132707 -0.000728239 -0.000889109 22 6 -0.010713425 -0.007338481 0.009130047 23 1 0.001146970 0.000724105 -0.000905141 ------------------------------------------------------------------- Cartesian Forces: Max 0.011347527 RMS 0.003938939 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 = 0.000015340 at pt 45 Maximum DWI gradient std dev = 0.025355772 at pt 33 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 0.25790 # 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 -0.635334 -0.692726 1.455185 2 6 0 -0.635199 0.692223 1.455385 3 6 0 -1.003704 1.349409 0.261128 4 6 0 -1.004335 -1.349504 0.260932 5 1 0 -0.198283 -1.255064 2.274876 6 1 0 -0.198189 1.254262 2.275291 7 1 0 -0.872345 2.428512 0.186225 8 1 0 -0.872891 -2.428524 0.185411 9 6 0 -2.120714 -0.771289 -0.578077 10 1 0 -2.063949 -1.155964 -1.613796 11 1 0 -3.090111 -1.137889 -0.180699 12 6 0 -2.120213 0.771758 -0.578193 13 1 0 -3.089518 1.139055 -0.181265 14 1 0 -2.062800 1.156224 -1.613957 15 6 0 2.364322 -0.000485 0.323381 16 1 0 2.199038 -0.001000 1.408784 17 1 0 3.409975 -0.000537 -0.009196 18 8 0 1.711609 1.163314 -0.248716 19 8 0 1.711161 -1.163531 -0.249829 20 6 0 0.559571 0.715310 -0.937336 21 1 0 0.288102 1.400527 -1.721674 22 6 0 0.559441 -0.714450 -0.938048 23 1 0 0.287052 -1.399074 -1.722527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384949 0.000000 3 C 2.394115 1.412069 0.000000 4 C 1.412004 2.394081 2.698913 0.000000 5 H 1.085878 2.157403 3.389272 2.171315 0.000000 6 H 2.157414 1.085869 2.171350 3.389263 2.509326 7 H 3.377657 2.163725 1.089647 3.781059 4.287838 8 H 2.163736 3.377631 3.780956 1.089618 2.489572 9 C 2.519262 2.912660 2.539554 1.511480 3.474064 10 H 3.416749 3.857071 3.303991 2.162140 4.314198 11 H 2.983323 3.471696 3.276424 2.142494 3.795557 12 C 2.912766 2.519332 1.511534 2.539501 3.992722 13 H 3.472234 2.983616 2.142564 3.276653 4.485942 14 H 3.856930 3.416753 2.162163 3.303669 4.941028 15 C 3.279956 3.280000 3.629006 3.629270 3.456768 16 H 2.917928 2.918155 3.660366 3.660277 2.840764 17 H 4.357529 4.357562 4.623418 4.623723 4.450882 18 O 3.443299 2.938264 2.769025 3.735016 3.983059 19 O 2.938497 3.443396 3.734493 2.769364 3.166778 20 C 3.022337 2.674532 2.069355 2.853963 3.843829 21 H 3.914955 3.383472 2.367040 3.628193 4.822981 22 C 2.674980 3.022319 2.853237 2.070324 3.345039 23 H 3.383426 3.914485 3.626995 2.367329 4.029332 6 7 8 9 10 6 H 0.000000 7 H 2.489488 0.000000 8 H 4.287859 4.857037 0.000000 9 C 3.992577 3.518709 2.210522 0.000000 10 H 4.941179 4.184312 2.505030 1.106306 0.000000 11 H 4.485252 4.215725 2.591494 1.109970 1.762697 12 C 3.474099 2.210508 3.518623 1.543047 2.189007 13 H 3.795751 2.591062 4.216102 2.178407 2.893277 14 H 4.314237 2.505306 4.183782 2.188997 2.312189 15 C 3.456993 4.049056 4.048945 4.639215 4.969645 16 H 2.841340 4.102508 4.101983 4.816765 5.351916 17 H 4.451095 4.927143 4.927062 5.613040 5.820104 18 O 3.166420 2.909763 4.446280 4.305563 4.636522 19 O 3.983411 4.446056 2.909805 3.865859 4.013966 20 C 3.344494 2.499567 3.632658 3.085932 3.292738 21 H 4.029094 2.458347 4.432438 3.439040 3.475547 22 C 3.843875 3.632109 2.500357 2.704818 2.744767 23 H 4.822675 4.431473 2.458752 2.738835 2.366037 11 12 13 14 15 11 H 0.000000 12 C 2.178406 0.000000 13 H 2.276944 1.109960 0.000000 14 H 2.893536 1.106308 1.762683 0.000000 15 C 5.594517 4.638993 5.594425 4.968970 0.000000 16 H 5.638624 4.816759 5.638866 5.351579 1.097916 17 H 6.601069 5.612770 6.600886 5.819332 1.097269 18 O 5.325099 3.865842 4.801662 4.013738 1.451812 19 O 4.801838 4.304950 5.324765 4.635179 1.451849 20 C 4.162574 2.704333 3.750608 2.743912 2.314929 21 H 4.497830 2.739139 3.721498 2.366015 3.233539 22 C 3.751280 3.085264 4.162103 3.291265 2.314853 23 H 3.721650 3.437577 4.496534 3.473203 3.233704 16 17 18 19 20 16 H 0.000000 17 H 1.864681 0.000000 18 O 2.083392 2.072768 0.000000 19 O 2.083387 2.072783 2.326845 0.000000 20 C 2.950463 3.081993 1.414954 2.308434 0.000000 21 H 3.926286 3.826441 2.062097 3.281130 1.076292 22 C 2.950409 3.081880 2.308391 1.414842 1.429760 23 H 3.926247 3.826756 3.281358 2.062136 2.271874 21 22 23 21 H 0.000000 22 C 2.271744 0.000000 23 H 2.799601 1.076249 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604593 1.0870623 0.9990100 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4163057204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= 0.000034 0.000000 -0.000186 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112067080009E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 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 0.002613291 0.008980837 0.006247649 2 6 0.002613962 -0.008981199 0.006242608 3 6 0.021218926 -0.005907984 -0.022610541 4 6 0.021202929 0.005915534 -0.022605253 5 1 -0.001691620 -0.000392512 0.000634605 6 1 -0.001690208 0.000392855 0.000633705 7 1 -0.000003478 -0.000134802 0.000149468 8 1 -0.000002527 0.000135035 0.000149004 9 6 -0.001433221 -0.000195915 0.000261536 10 1 -0.000488836 0.000088477 -0.000079681 11 1 0.000188550 -0.000131066 0.000377000 12 6 -0.001432100 0.000199950 0.000264484 13 1 0.000189420 0.000130470 0.000380038 14 1 -0.000490769 -0.000087299 -0.000079376 15 6 -0.001486507 0.000000981 -0.000691535 16 1 -0.000017346 -0.000000048 -0.000032477 17 1 -0.000130656 0.000000600 -0.000098307 18 8 0.000046614 -0.000991354 -0.001415529 19 8 0.000060109 0.000993813 -0.001417146 20 6 -0.021915133 0.014010628 0.018834500 21 1 0.002277388 -0.001349394 -0.001986434 22 6 -0.021912849 -0.014028562 0.018830561 23 1 0.002284062 0.001350953 -0.001988878 ------------------------------------------------------------------- Cartesian Forces: Max 0.022610541 RMS 0.007940525 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 = 0.000013101 at pt 13 Maximum DWI gradient std dev = 0.010883252 at pt 25 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.51575 # 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 -0.633851 -0.687702 1.458730 2 6 0 -0.633716 0.687197 1.458928 3 6 0 -0.991386 1.346001 0.248103 4 6 0 -0.992025 -1.346091 0.247910 5 1 0 -0.210025 -1.258001 2.279502 6 1 0 -0.209922 1.257200 2.279910 7 1 0 -0.872397 2.427816 0.187192 8 1 0 -0.872934 -2.427826 0.186372 9 6 0 -2.121513 -0.771391 -0.577922 10 1 0 -2.067368 -1.155325 -1.614374 11 1 0 -3.088734 -1.138866 -0.178004 12 6 0 -2.121012 0.771862 -0.578037 13 1 0 -3.088137 1.140029 -0.178552 14 1 0 -2.066230 1.155592 -1.614533 15 6 0 2.363428 -0.000484 0.322981 16 1 0 2.198910 -0.001000 1.408557 17 1 0 3.409055 -0.000533 -0.009894 18 8 0 1.711615 1.162875 -0.249325 19 8 0 1.711172 -1.163091 -0.250438 20 6 0 0.546941 0.723269 -0.926406 21 1 0 0.303250 1.391928 -1.735992 22 6 0 0.546812 -0.722418 -0.927119 23 1 0 0.302232 -1.390474 -1.736867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374899 0.000000 3 C 2.393616 1.424095 0.000000 4 C 1.424026 2.393577 2.692093 0.000000 5 H 1.085604 2.153289 3.393808 2.178680 0.000000 6 H 2.153299 1.085595 2.178718 3.393794 2.515201 7 H 3.373450 2.168878 1.090042 3.776291 4.289725 8 H 2.168891 3.373425 3.776191 1.090009 2.487796 9 C 2.523509 2.913723 2.538278 1.512621 3.472095 10 H 3.423100 3.859460 3.298968 2.158901 4.315383 11 H 2.984778 3.470039 3.279482 2.149543 3.786884 12 C 2.913828 2.523578 1.512679 2.538213 3.992210 13 H 3.470564 2.985060 2.149610 3.279687 4.480637 14 H 3.859325 3.423106 2.158925 3.298640 4.943120 15 C 3.278090 3.278132 3.615717 3.615987 3.468715 16 H 2.915237 2.915462 3.652267 3.652183 2.853343 17 H 4.355932 4.355962 4.609078 4.609393 4.463217 18 O 3.441409 2.940233 2.754485 3.721804 3.993534 19 O 2.940473 3.441511 3.721278 2.754835 3.178144 20 C 3.012305 2.661779 2.033155 2.833670 3.843991 21 H 3.925464 3.403243 2.369562 3.620823 4.838364 22 C 2.662226 3.012288 2.832942 2.034129 3.337974 23 H 3.403231 3.925025 3.619648 2.369897 4.051071 6 7 8 9 10 6 H 0.000000 7 H 2.487707 0.000000 8 H 4.289745 4.855642 0.000000 9 C 3.992063 3.518610 2.210627 0.000000 10 H 4.943261 4.184793 2.507712 1.106603 0.000000 11 H 4.479959 4.215061 2.589201 1.109274 1.762560 12 C 3.472129 2.210611 3.518526 1.543253 2.188817 13 H 3.787069 2.588758 4.215434 2.178849 2.893476 14 H 4.315425 2.507988 4.184268 2.188809 2.310917 15 C 3.468930 4.047918 4.047801 4.639032 4.971816 16 H 2.853909 4.101683 4.101151 4.817225 5.354596 17 H 4.463417 4.926109 4.926023 5.612848 5.822294 18 O 3.177772 2.909938 4.445544 4.306070 4.638763 19 O 3.993880 4.445330 2.909976 3.866543 4.017181 20 C 3.337422 2.481955 3.630939 3.078327 3.291963 21 H 4.050798 2.480694 4.435022 3.449718 3.481827 22 C 3.844031 3.630402 2.482732 2.691523 2.737455 23 H 4.838076 4.434084 2.481121 2.756984 2.384388 11 12 13 14 15 11 H 0.000000 12 C 2.178851 0.000000 13 H 2.278895 1.109263 0.000000 14 H 2.893729 1.106605 1.762549 0.000000 15 C 5.592224 4.638810 5.592125 4.971151 0.000000 16 H 5.636585 4.817218 5.636819 5.354268 1.097972 17 H 6.598889 5.612577 6.598699 5.821532 1.097334 18 O 5.324138 3.866519 4.800328 4.016958 1.451138 19 O 4.800514 4.305462 5.323805 4.637436 1.451173 20 C 4.152804 2.691040 3.734537 2.736619 2.320433 21 H 4.509745 2.757243 3.740398 2.384333 3.228392 22 C 3.735210 3.077664 4.152338 3.290509 2.320352 23 H 3.740590 3.448289 4.508480 3.479516 3.228556 16 17 18 19 20 16 H 0.000000 17 H 1.864525 0.000000 18 O 2.083419 2.071750 0.000000 19 O 2.083413 2.071765 2.325967 0.000000 20 C 2.950528 3.091210 1.417095 2.317481 0.000000 21 H 3.927080 3.816332 2.060615 3.273719 1.077924 22 C 2.950467 3.091093 2.317435 1.416977 1.445687 23 H 3.927049 3.816637 3.273948 2.060651 2.276980 21 22 23 21 H 0.000000 22 C 2.276853 0.000000 23 H 2.782403 1.077873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634862 1.0897820 1.0012319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5426727515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= 0.000017 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173339852795E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.71D-09 NDo= 72 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 0.003409308 0.010451757 0.007912784 2 6 0.003411504 -0.010452470 0.007906339 3 6 0.030342809 -0.008574013 -0.031005269 4 6 0.030323755 0.008586355 -0.030999992 5 1 -0.002462827 -0.000604864 0.000907288 6 1 -0.002460898 0.000605305 0.000905981 7 1 0.000029566 -0.000206490 0.000164662 8 1 0.000031727 0.000206705 0.000163212 9 6 -0.001778348 -0.000211950 0.000289389 10 1 -0.000746050 0.000142217 -0.000125507 11 1 0.000339601 -0.000228333 0.000610336 12 6 -0.001778095 0.000216402 0.000292714 13 1 0.000340252 0.000227852 0.000613089 14 1 -0.000748213 -0.000141105 -0.000125327 15 6 -0.002320429 0.000001721 -0.001009913 16 1 -0.000029789 -0.000000090 -0.000045105 17 1 -0.000198589 0.000000751 -0.000148385 18 8 -0.000155988 -0.001448465 -0.001979653 19 8 -0.000139848 0.001451378 -0.001981994 20 6 -0.030741399 0.018557208 0.026407626 21 1 0.003031714 -0.001938622 -0.002575980 22 6 -0.030736792 -0.018579374 0.026403723 23 1 0.003037027 0.001938126 -0.002580017 ------------------------------------------------------------------- Cartesian Forces: Max 0.031005269 RMS 0.010988668 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006640196 at pt 24 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.77361 # 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 -0.632477 -0.683650 1.461871 2 6 0 -0.632340 0.683146 1.462066 3 6 0 -0.978556 1.342352 0.235234 4 6 0 -0.979202 -1.342436 0.235042 5 1 0 -0.222482 -1.261188 2.284130 6 1 0 -0.222369 1.260389 2.284532 7 1 0 -0.872058 2.426802 0.187795 8 1 0 -0.872584 -2.426810 0.186967 9 6 0 -2.122184 -0.771463 -0.577819 10 1 0 -2.071254 -1.154599 -1.615008 11 1 0 -3.086808 -1.140123 -0.174686 12 6 0 -2.121683 0.771935 -0.577933 13 1 0 -3.086208 1.141285 -0.175222 14 1 0 -2.070126 1.154871 -1.615167 15 6 0 2.362403 -0.000484 0.322549 16 1 0 2.198743 -0.001000 1.408327 17 1 0 3.408010 -0.000529 -0.010662 18 8 0 1.711515 1.162407 -0.249946 19 8 0 1.711077 -1.162622 -0.251059 20 6 0 0.534070 0.730781 -0.915291 21 1 0 0.317700 1.382516 -1.748683 22 6 0 0.533942 -0.729940 -0.916006 23 1 0 0.316706 -1.381065 -1.749578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366796 0.000000 3 C 2.393552 1.435107 0.000000 4 C 1.435035 2.393508 2.684788 0.000000 5 H 1.085244 2.150397 3.398241 2.185860 0.000000 6 H 2.150407 1.085236 2.185900 3.398221 2.521577 7 H 3.369804 2.172916 1.090699 3.771056 4.291601 8 H 2.172933 3.369781 3.770960 1.090663 2.485840 9 C 2.527306 2.914902 2.537155 1.514319 3.469791 10 H 3.429148 3.862145 3.294260 2.156513 4.316549 11 H 2.985034 3.468094 3.282597 2.156574 3.776876 12 C 2.915007 2.527374 1.514383 2.537077 3.991486 13 H 3.468610 2.985309 2.156641 3.282782 4.474507 14 H 3.862015 3.429156 2.156539 3.293924 4.945265 15 C 3.276290 3.276329 3.601782 3.602057 3.481207 16 H 2.912848 2.913070 3.643620 3.643539 2.866607 17 H 4.354370 4.354396 4.594099 4.594422 4.476137 18 O 3.439846 2.941824 2.739390 3.708020 4.004460 19 O 2.942072 3.439950 3.707492 2.739750 3.189914 20 C 3.002057 2.648511 1.996438 2.812737 3.844036 21 H 3.934404 3.420614 2.370194 3.611438 4.852272 22 C 2.648957 3.002041 2.812010 1.997416 3.330957 23 H 3.420634 3.933994 3.610288 2.370567 4.071350 6 7 8 9 10 6 H 0.000000 7 H 2.485744 0.000000 8 H 4.291619 4.853612 0.000000 9 C 3.991337 3.518221 2.210560 0.000000 10 H 4.945398 4.185045 2.510467 1.106864 0.000000 11 H 4.473838 4.214198 2.586338 1.108569 1.762409 12 C 3.469825 2.210539 3.518138 1.543399 2.188517 13 H 3.777056 2.585884 4.214572 2.179456 2.893821 14 H 4.316595 2.510746 4.184524 2.188507 2.309471 15 C 3.481411 4.046184 4.046057 4.638598 4.974276 16 H 2.867163 4.100456 4.099917 4.817551 5.357632 17 H 4.476325 4.924459 4.924366 5.612401 5.824786 18 O 3.189528 2.909494 4.444203 4.306344 4.641255 19 O 4.004800 4.444000 2.909526 3.866997 4.020752 20 C 3.330399 2.463835 3.628227 3.070230 3.291196 21 H 4.071046 2.501201 4.435593 3.458841 3.487395 22 C 3.844068 3.627703 2.464596 2.677891 2.730565 23 H 4.852002 4.434684 2.501640 2.773593 2.402447 11 12 13 14 15 11 H 0.000000 12 C 2.179459 0.000000 13 H 2.281408 1.108559 0.000000 14 H 2.894067 1.106866 1.762398 0.000000 15 C 5.589268 4.638375 5.589165 4.973620 0.000000 16 H 5.633878 4.817544 5.634105 5.357312 1.098043 17 H 6.596077 5.612129 6.595883 5.824032 1.097417 18 O 5.322707 3.866969 4.798351 4.020534 1.450421 19 O 4.798545 4.305741 5.322375 4.639942 1.450454 20 C 4.142407 2.677411 3.717879 2.729746 2.325897 21 H 4.520160 2.773816 3.757734 2.402366 3.222344 22 C 3.718553 3.069572 4.141948 3.289759 2.325810 23 H 3.757958 3.457442 4.518923 3.485112 3.222513 16 17 18 19 20 16 H 0.000000 17 H 1.864365 0.000000 18 O 2.083453 2.070694 0.000000 19 O 2.083445 2.070708 2.325029 0.000000 20 C 2.950566 3.100435 1.419634 2.326268 0.000000 21 H 3.926722 3.805725 2.058489 3.265287 1.079868 22 C 2.950498 3.100315 2.326218 1.419512 1.460721 23 H 3.926703 3.806030 3.265522 2.058530 2.281046 21 22 23 21 H 0.000000 22 C 2.280917 0.000000 23 H 2.763581 1.079813 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668001 1.0926993 1.0035585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6923908606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250535012247E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003725979 0.009908156 0.008214134 2 6 0.003729950 -0.009908389 0.008206146 3 6 0.037049942 -0.010706411 -0.036084554 4 6 0.037033972 0.010723151 -0.036083467 5 1 -0.003055699 -0.000770691 0.001065755 6 1 -0.003053324 0.000771243 0.001064194 7 1 0.000137759 -0.000308589 0.000092276 8 1 0.000140582 0.000308889 0.000090327 9 6 -0.001671719 -0.000164210 0.000200865 10 1 -0.000988318 0.000180698 -0.000156481 11 1 0.000536656 -0.000332318 0.000872904 12 6 -0.001671593 0.000169193 0.000204261 13 1 0.000537224 0.000331835 0.000875599 14 1 -0.000990614 -0.000179558 -0.000156435 15 6 -0.003109166 0.000002064 -0.001271584 16 1 -0.000044299 -0.000000081 -0.000055273 17 1 -0.000263900 0.000000872 -0.000191390 18 8 -0.000633134 -0.001817987 -0.002361704 19 8 -0.000614292 0.001821427 -0.002364296 20 6 -0.036742286 0.020572051 0.031586395 21 1 0.003341216 -0.002414917 -0.002664685 22 6 -0.036741716 -0.020600618 0.031585829 23 1 0.003346781 0.002414188 -0.002668815 ------------------------------------------------------------------- Cartesian Forces: Max 0.037049942 RMS 0.012960644 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 = 0.000015456 at pt 45 Maximum DWI gradient std dev = 0.004609404 at pt 35 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.03146 # 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 -0.631214 -0.680473 1.464574 2 6 0 -0.631076 0.679968 1.464766 3 6 0 -0.965239 1.338460 0.222550 4 6 0 -0.965890 -1.338538 0.222357 5 1 0 -0.235616 -1.264590 2.288668 6 1 0 -0.235493 1.263794 2.289063 7 1 0 -0.871191 2.425435 0.187904 8 1 0 -0.871704 -2.425442 0.187068 9 6 0 -2.122681 -0.771504 -0.577773 10 1 0 -2.075650 -1.153837 -1.615672 11 1 0 -3.084242 -1.141653 -0.170643 12 6 0 -2.122180 0.771979 -0.577885 13 1 0 -3.083640 1.142812 -0.171168 14 1 0 -2.074532 1.154114 -1.615831 15 6 0 2.361234 -0.000483 0.322085 16 1 0 2.198532 -0.001001 1.408088 17 1 0 3.406825 -0.000525 -0.011504 18 8 0 1.711275 1.161909 -0.250574 19 8 0 1.710842 -1.162122 -0.251688 20 6 0 0.521008 0.737788 -0.904005 21 1 0 0.331066 1.372437 -1.759500 22 6 0 0.520879 -0.736958 -0.904719 23 1 0 0.330094 -1.370989 -1.760412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360441 0.000000 3 C 2.393802 1.445122 0.000000 4 C 1.445047 2.393752 2.676999 0.000000 5 H 1.084814 2.148607 3.402509 2.192808 0.000000 6 H 2.148616 1.084806 2.192848 3.402482 2.528384 7 H 3.366621 2.175933 1.091586 3.765322 4.293419 8 H 2.175954 3.366599 3.765231 1.091547 2.483729 9 C 2.530601 2.916097 2.536166 1.516542 3.467078 10 H 3.434878 3.865066 3.289927 2.155002 4.317622 11 H 2.983952 3.465673 3.285686 2.163476 3.765368 12 C 2.916202 2.530668 1.516611 2.536075 3.990471 13 H 3.466181 2.984221 2.163542 3.285853 4.467395 14 H 3.864941 3.434888 2.155031 3.289580 4.947408 15 C 3.274510 3.274546 3.587214 3.587491 3.494144 16 H 2.910728 2.910947 3.634433 3.634354 2.880478 17 H 4.352803 4.352825 4.578495 4.578822 4.489546 18 O 3.438511 2.943003 2.723738 3.693658 4.015723 19 O 2.943259 3.438618 3.693133 2.724103 3.201970 20 C 2.991529 2.634714 1.959302 2.791181 3.843847 21 H 3.941456 3.435276 2.368561 3.599894 4.864432 22 C 2.635158 2.991511 2.790456 1.960276 3.323913 23 H 3.435325 3.941072 3.598769 2.368966 4.089791 6 7 8 9 10 6 H 0.000000 7 H 2.483625 0.000000 8 H 4.293438 4.850876 0.000000 9 C 3.990322 3.517514 2.210301 0.000000 10 H 4.947532 4.185068 2.513232 1.107080 0.000000 11 H 4.466733 4.213106 2.582904 1.107865 1.762247 12 C 3.467112 2.210277 3.517433 1.543483 2.188135 13 H 3.765544 2.582438 4.213481 2.180224 2.894345 14 H 4.317672 2.513513 4.184550 2.188125 2.307951 15 C 3.494337 4.043718 4.043581 4.637857 4.977055 16 H 2.881024 4.098736 4.098189 4.817697 5.361044 17 H 4.489720 4.922039 4.921937 5.611640 5.827609 18 O 3.201569 2.908246 4.442116 4.306317 4.644026 19 O 4.016056 4.441926 2.908269 3.867145 4.024680 20 C 3.323351 2.445125 3.624377 3.061614 3.290494 21 H 4.089456 2.519247 4.433922 3.466098 3.492138 22 C 3.843872 3.623867 2.445867 2.663925 2.724190 23 H 4.864177 4.433041 2.519696 2.788211 2.419858 11 12 13 14 15 11 H 0.000000 12 C 2.180228 0.000000 13 H 2.284465 1.107855 0.000000 14 H 2.894586 1.107081 1.762237 0.000000 15 C 5.585540 4.637633 5.585435 4.976408 0.000000 16 H 5.630380 4.817690 5.630604 5.360732 1.098123 17 H 6.592530 5.611368 6.592333 5.826863 1.097516 18 O 5.320693 3.867112 4.795611 4.024465 1.449669 19 O 4.795813 4.305718 5.320364 4.642725 1.449701 20 C 4.131337 2.663450 3.700619 2.723390 2.331260 21 H 4.528735 2.788400 3.773028 2.419753 3.215508 22 C 3.701290 3.060959 4.130883 3.289072 2.331169 23 H 3.773282 3.464726 4.527524 3.489882 3.215682 16 17 18 19 20 16 H 0.000000 17 H 1.864192 0.000000 18 O 2.083492 2.069613 0.000000 19 O 2.083483 2.069627 2.324031 0.000000 20 C 2.950537 3.109599 1.422528 2.334713 0.000000 21 H 3.925223 3.794840 2.055762 3.255959 1.082002 22 C 2.950462 3.109477 2.334661 1.422401 1.474746 23 H 3.925215 3.795145 3.256200 2.055805 2.284036 21 22 23 21 H 0.000000 22 C 2.283906 0.000000 23 H 2.743427 1.081945 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704841 1.0958451 1.0060167 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8701542698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337484146532E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003719137 0.008407285 0.007611847 2 6 0.003724911 -0.008406681 0.007602915 3 6 0.041702973 -0.012335682 -0.038687940 4 6 0.041694686 0.012356987 -0.038693777 5 1 -0.003493206 -0.000890281 0.001128017 6 1 -0.003490460 0.000890943 0.001126318 7 1 0.000300697 -0.000422432 -0.000041113 8 1 0.000303873 0.000422846 -0.000043336 9 6 -0.001219439 -0.000084745 0.000051980 10 1 -0.001207633 0.000198775 -0.000171302 11 1 0.000757869 -0.000428625 0.001146500 12 6 -0.001219436 0.000090294 0.000055451 13 1 0.000758308 0.000428085 0.001149143 14 1 -0.001209964 -0.000197540 -0.000171364 15 6 -0.003833014 0.000002204 -0.001480048 16 1 -0.000060821 -0.000000036 -0.000063568 17 1 -0.000324494 0.000000945 -0.000227188 18 8 -0.001323935 -0.002104496 -0.002595373 19 8 -0.001302661 0.002108360 -0.002597764 20 6 -0.040441265 0.020794803 0.034874563 21 1 0.003303050 -0.002754198 -0.002425195 22 6 -0.040448237 -0.020830248 0.034880346 23 1 0.003309061 0.002753438 -0.002429113 ------------------------------------------------------------------- Cartesian Forces: Max 0.041702973 RMS 0.014123113 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 = 0.000011428 at pt 45 Maximum DWI gradient std dev = 0.003373302 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28931 # 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 -0.630061 -0.678026 1.466837 2 6 0 -0.629921 0.677522 1.467026 3 6 0 -0.951486 1.334349 0.210065 4 6 0 -0.952137 -1.334420 0.209870 5 1 0 -0.249404 -1.268169 2.293032 6 1 0 -0.249270 1.267376 2.293421 7 1 0 -0.869694 2.423711 0.187439 8 1 0 -0.870195 -2.423716 0.186594 9 6 0 -2.122965 -0.771517 -0.577780 10 1 0 -2.080571 -1.153090 -1.616329 11 1 0 -3.080975 -1.143429 -0.165802 12 6 0 -2.122464 0.771992 -0.577891 13 1 0 -3.080372 1.144586 -0.166318 14 1 0 -2.079461 1.153371 -1.616488 15 6 0 2.359914 -0.000482 0.321589 16 1 0 2.198267 -0.001001 1.407835 17 1 0 3.405490 -0.000522 -0.012420 18 8 0 1.710866 1.161380 -0.251208 19 8 0 1.710439 -1.161593 -0.252322 20 6 0 0.507818 0.744270 -0.892569 21 1 0 0.343050 1.361862 -1.768351 22 6 0 0.507686 -0.743453 -0.893279 23 1 0 0.342102 -1.360417 -1.769277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355548 0.000000 3 C 2.394252 1.454227 0.000000 4 C 1.454150 2.394196 2.668769 0.000000 5 H 1.084328 2.147742 3.406578 2.199498 0.000000 6 H 2.147750 1.084321 2.199537 3.406545 2.535545 7 H 3.363786 2.178075 1.092662 3.759102 4.295144 8 H 2.178100 3.363765 3.759017 1.092622 2.481482 9 C 2.533370 2.917212 2.535298 1.519240 3.463879 10 H 3.440288 3.868153 3.286016 2.154355 4.318509 11 H 2.981458 3.462609 3.288676 2.170152 3.752229 12 C 2.917316 2.533435 1.519312 2.535193 3.989087 13 H 3.463111 2.981723 2.170214 3.288825 4.459167 14 H 3.868032 3.440299 2.154386 3.285658 4.949477 15 C 3.272707 3.272740 3.572056 3.572332 3.507444 16 H 2.908829 2.909045 3.624742 3.624662 2.894890 17 H 4.351193 4.351212 4.562304 4.562632 4.503365 18 O 3.437300 2.943761 2.707547 3.678749 4.027224 19 O 2.944025 3.437410 3.678230 2.707915 3.214215 20 C 2.980686 2.620418 1.921865 2.769078 3.843352 21 H 3.946458 3.447123 2.364468 3.586196 4.874720 22 C 2.620858 2.980664 2.768359 1.922827 3.316790 23 H 3.447201 3.946097 3.585098 2.364900 4.106184 6 7 8 9 10 6 H 0.000000 7 H 2.481371 0.000000 8 H 4.295163 4.847427 0.000000 9 C 3.988936 3.516493 2.209856 0.000000 10 H 4.949592 4.184890 2.515955 1.107240 0.000000 11 H 4.458510 4.211773 2.578927 1.107171 1.762081 12 C 3.463913 2.209827 3.516414 1.543509 2.187704 13 H 3.752403 2.578449 4.212150 2.181142 2.895073 14 H 4.318563 2.516237 4.184373 2.187693 2.306461 15 C 3.507624 4.040431 4.040284 4.636763 4.980155 16 H 2.895424 4.096460 4.095905 4.817615 5.364824 17 H 4.503525 4.918745 4.918634 5.610515 5.830764 18 O 3.213799 2.906060 4.439196 4.305926 4.647077 19 O 4.027550 4.439018 2.906075 3.866920 4.028938 20 C 3.316226 2.425794 3.619343 3.052494 3.289918 21 H 4.105820 2.534440 4.429940 3.471310 3.496003 22 C 3.843367 3.618847 2.426513 2.649651 2.718396 23 H 4.874478 4.429087 2.534896 2.800540 2.436334 11 12 13 14 15 11 H 0.000000 12 C 2.181147 0.000000 13 H 2.288015 1.107161 0.000000 14 H 2.895309 1.107241 1.762071 0.000000 15 C 5.580964 4.636539 5.580856 4.979516 0.000000 16 H 5.626000 4.817608 5.626221 5.364519 1.098208 17 H 6.588171 5.610242 6.587971 5.830026 1.097630 18 O 5.318006 3.866880 4.792020 4.028726 1.448891 19 O 4.792229 4.305333 5.317681 4.645788 1.448921 20 C 4.119592 2.649184 3.682771 2.717616 2.336471 21 H 4.535261 2.800697 3.785966 2.436205 3.208048 22 C 3.683435 3.051841 4.119141 3.288511 2.336378 23 H 3.786248 3.469965 4.534076 3.493772 3.208226 16 17 18 19 20 16 H 0.000000 17 H 1.864004 0.000000 18 O 2.083534 2.068523 0.000000 19 O 2.083525 2.068536 2.322973 0.000000 20 C 2.950408 3.118634 1.425710 2.342760 0.000000 21 H 3.922675 3.783903 2.052519 3.245908 1.084233 22 C 2.950327 3.118514 2.342709 1.425581 1.487723 23 H 3.922678 3.784205 3.246153 2.052566 2.285998 21 22 23 21 H 0.000000 22 C 2.285870 0.000000 23 H 2.722279 1.084175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745819 1.0992370 1.0086243 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0788279398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000064 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429799060827E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003529614 0.006707519 0.006542617 2 6 0.003536928 -0.006705935 0.006533477 3 6 0.044685399 -0.013473329 -0.039611431 4 6 0.044688284 0.013499518 -0.039626194 5 1 -0.003808611 -0.000969158 0.001118433 6 1 -0.003805555 0.000969910 0.001116703 7 1 0.000492670 -0.000529511 -0.000205127 8 1 0.000496026 0.000530109 -0.000207510 9 6 -0.000533285 0.000003036 -0.000104450 10 1 -0.001396404 0.000195906 -0.000169575 11 1 0.000984451 -0.000507886 0.001413578 12 6 -0.000533720 0.000003110 -0.000100832 13 1 0.000984671 0.000507241 0.001416111 14 1 -0.001398667 -0.000194527 -0.000169709 15 6 -0.004482314 0.000002249 -0.001638934 16 1 -0.000079346 0.000000036 -0.000070284 17 1 -0.000380000 0.000000981 -0.000256930 18 8 -0.002158416 -0.002320354 -0.002716533 19 8 -0.002135376 0.002324474 -0.002718488 20 6 -0.042367158 0.019955415 0.036737100 21 1 0.003029133 -0.002960448 -0.002014944 22 6 -0.042383734 -0.019998006 0.036751198 23 1 0.003035408 0.002959648 -0.002018277 ------------------------------------------------------------------- Cartesian Forces: Max 0.044688284 RMS 0.014711963 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542213 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54716 # 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 -0.629011 -0.676159 1.468675 2 6 0 -0.628869 0.675656 1.468861 3 6 0 -0.937353 1.330055 0.197786 4 6 0 -0.938002 -1.330117 0.197585 5 1 0 -0.263846 -1.271891 2.297158 6 1 0 -0.263700 1.271100 2.297540 7 1 0 -0.867503 2.421654 0.186363 8 1 0 -0.867992 -2.421656 0.185509 9 6 0 -2.123005 -0.771502 -0.577832 10 1 0 -2.086010 -1.152406 -1.616939 11 1 0 -3.076964 -1.145419 -0.160120 12 6 0 -2.122504 0.771980 -0.577942 13 1 0 -3.076360 1.146573 -0.160626 14 1 0 -2.084909 1.152693 -1.617099 15 6 0 2.358436 -0.000482 0.321063 16 1 0 2.197937 -0.001000 1.407567 17 1 0 3.403992 -0.000518 -0.013415 18 8 0 1.710262 1.160821 -0.251844 19 8 0 1.709840 -1.161033 -0.252959 20 6 0 0.494567 0.750237 -0.881010 21 1 0 0.353463 1.350956 -1.775278 22 6 0 0.494428 -0.749433 -0.881715 23 1 0 0.352537 -1.349514 -1.776216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351815 0.000000 3 C 2.394813 1.462543 0.000000 4 C 1.462466 2.394751 2.660172 0.000000 5 H 1.083801 2.147617 3.410439 2.205920 0.000000 6 H 2.147624 1.083795 2.205958 3.410400 2.542991 7 H 3.361198 2.179509 1.093892 3.752450 4.296759 8 H 2.179538 3.361178 3.752373 1.093849 2.479116 9 C 2.535606 2.918160 2.534540 1.522351 3.460119 10 H 3.445384 3.871335 3.282568 2.154531 4.319111 11 H 2.977524 3.458766 3.291504 2.176517 3.737358 12 C 2.918264 2.535671 1.522427 2.534422 3.987256 13 H 3.459262 2.977786 2.176575 3.291639 4.449709 14 H 3.871220 3.445398 2.154565 3.282197 4.951392 15 C 3.270840 3.270871 3.556368 3.556639 3.521051 16 H 2.907096 2.907310 3.614598 3.614515 2.909795 17 H 4.349505 4.349519 4.545581 4.545906 4.517540 18 O 3.436115 2.944103 2.690850 3.663340 4.038886 19 O 2.944376 3.436226 3.662830 2.691216 3.226581 20 C 2.969521 2.605679 1.884247 2.746541 3.842518 21 H 3.949390 3.456218 2.357886 3.570464 4.883148 22 C 2.606111 2.969492 2.745832 1.885188 3.309558 23 H 3.456322 3.949050 3.569397 2.358338 4.120477 6 7 8 9 10 6 H 0.000000 7 H 2.478997 0.000000 8 H 4.296777 4.843311 0.000000 9 C 3.987104 3.515184 2.209244 0.000000 10 H 4.951500 4.184563 2.518608 1.107340 0.000000 11 H 4.449057 4.210199 2.574451 1.106497 1.761919 12 C 3.460155 2.209211 3.515106 1.543481 2.187260 13 H 3.737533 2.573962 4.210577 2.182191 2.896022 14 H 4.319169 2.518891 4.184048 2.187248 2.305099 15 C 3.521219 4.036282 4.036125 4.635278 4.983562 16 H 2.910317 4.093595 4.093033 4.817262 5.368946 17 H 4.517687 4.914520 4.914400 5.608982 5.834232 18 O 3.226151 2.902861 4.435405 4.305122 4.650397 19 O 4.039206 4.435240 2.902868 3.866261 4.033485 20 C 3.308995 2.405859 3.613161 3.042907 3.289532 21 H 4.120087 2.546604 4.423713 3.474420 3.498988 22 C 3.842522 3.612678 2.406550 2.635106 2.713228 23 H 4.882915 4.422887 2.547066 2.810433 2.451680 11 12 13 14 15 11 H 0.000000 12 C 2.182197 0.000000 13 H 2.291992 1.106487 0.000000 14 H 2.896252 1.107341 1.761910 0.000000 15 C 5.575481 4.635055 5.575372 4.982931 0.000000 16 H 5.620668 4.817255 5.620886 5.368648 1.098295 17 H 6.582941 5.608707 6.582739 5.833501 1.097753 18 O 5.314573 3.866217 4.787513 4.033275 1.448094 19 O 4.787730 4.304534 5.314253 4.649121 1.448123 20 C 4.107191 2.634650 3.664363 2.712470 2.341488 21 H 4.539653 2.810558 3.796388 2.451527 3.200148 22 C 3.665016 3.042254 4.106743 3.288138 2.341395 23 H 3.796696 3.473100 4.538493 3.496784 3.200328 16 17 18 19 20 16 H 0.000000 17 H 1.863802 0.000000 18 O 2.083579 2.067433 0.000000 19 O 2.083570 2.067445 2.321855 0.000000 20 C 2.950154 3.127476 1.429106 2.350381 0.000000 21 H 3.919231 3.773112 2.048880 3.235321 1.086503 22 C 2.950069 3.127360 2.350333 1.428977 1.499670 23 H 3.919243 3.773412 3.235570 2.048929 2.287033 21 22 23 21 H 0.000000 22 C 2.286911 0.000000 23 H 2.700470 1.086445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791036 1.1028834 1.0113925 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3197146544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524352885391E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003241168 0.005164203 0.005280419 2 6 0.003249574 -0.005161605 0.005271830 3 6 0.046259659 -0.014130214 -0.039348940 4 6 0.046276395 0.014161671 -0.039374143 5 1 -0.004027166 -0.001013258 0.001056969 6 1 -0.004023852 0.001014070 0.001055320 7 1 0.000693070 -0.000617341 -0.000375613 8 1 0.000696519 0.000618206 -0.000378107 9 6 0.000298700 0.000085782 -0.000236000 10 1 -0.001549614 0.000174389 -0.000152009 11 1 0.001203243 -0.000565306 0.001661063 12 6 0.000297332 -0.000079005 -0.000232139 13 1 0.001203130 0.000564513 0.001663395 14 1 -0.001551706 -0.000172827 -0.000152179 15 6 -0.005053737 0.000002221 -0.001752736 16 1 -0.000099794 0.000000127 -0.000075712 17 1 -0.000430446 0.000000977 -0.000281751 18 8 -0.003075785 -0.002473790 -0.002751835 19 8 -0.003051678 0.002477920 -0.002753170 20 6 -0.042878984 0.018519694 0.037469294 21 1 0.002612104 -0.003049787 -0.001542264 22 6 -0.042906439 -0.018569472 0.037492973 23 1 0.002618309 0.003048833 -0.001544665 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276395 RMS 0.014867793 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002016575 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80501 # 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 -0.628059 -0.674736 1.470113 2 6 0 -0.627914 0.674234 1.470296 3 6 0 -0.922899 1.325620 0.185714 4 6 0 -0.923540 -1.325671 0.185503 5 1 0 -0.278970 -1.275730 2.300995 6 1 0 -0.278812 1.274942 2.301372 7 1 0 -0.864577 2.419308 0.184672 8 1 0 -0.865052 -2.419306 0.183808 9 6 0 -2.122772 -0.771463 -0.577919 10 1 0 -2.091958 -1.151831 -1.617464 11 1 0 -3.072170 -1.147582 -0.153560 12 6 0 -2.122271 0.771943 -0.578027 13 1 0 -3.071568 1.148733 -0.154058 14 1 0 -2.090863 1.152124 -1.617624 15 6 0 2.356790 -0.000481 0.320507 16 1 0 2.197526 -0.001000 1.407281 17 1 0 3.402314 -0.000515 -0.014496 18 8 0 1.709438 1.160233 -0.252481 19 8 0 1.709022 -1.160444 -0.253597 20 6 0 0.481318 0.755713 -0.869357 21 1 0 0.362208 1.339851 -1.780417 22 6 0 0.481169 -0.754926 -0.870053 23 1 0 0.361304 -1.338413 -1.781363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348970 0.000000 3 C 2.395419 1.470194 0.000000 4 C 1.470118 2.395351 2.651291 0.000000 5 H 1.083247 2.148065 3.414100 2.212074 0.000000 6 H 2.148071 1.083240 2.212108 3.414054 2.550672 7 H 3.358780 2.180395 1.095242 3.745443 4.298263 8 H 2.180428 3.358761 3.745373 1.095199 2.476639 9 C 2.537312 2.918873 2.533887 1.525817 3.455725 10 H 3.450180 3.874557 3.279621 2.155484 4.319328 11 H 2.972133 3.454028 3.294116 2.182497 3.720649 12 C 2.918977 2.537377 1.525895 2.533756 3.984908 13 H 3.454519 2.972393 2.182547 3.294238 4.438909 14 H 3.874446 3.450196 2.155521 3.279234 4.953081 15 C 3.268874 3.268901 3.540208 3.540469 3.534944 16 H 2.905478 2.905689 3.604053 3.603963 2.925184 17 H 4.347706 4.347716 4.528376 4.528692 4.532056 18 O 3.434871 2.944040 2.673680 3.647482 4.050670 19 O 2.944322 3.434985 3.646987 2.674040 3.239035 20 C 2.958043 2.590562 1.846563 2.723695 3.841345 21 H 3.950333 3.462734 2.348909 3.552886 4.889816 22 C 2.590983 2.958006 2.722999 1.847472 3.302211 23 H 3.462860 3.950011 3.551851 2.349371 4.132739 6 7 8 9 10 6 H 0.000000 7 H 2.476512 0.000000 8 H 4.298281 4.838614 0.000000 9 C 3.984755 3.513632 2.208500 0.000000 10 H 4.953180 4.184159 2.521184 1.107377 0.000000 11 H 4.438261 4.208393 2.569526 1.105849 1.761774 12 C 3.455762 2.208465 3.513554 1.543406 2.186836 13 H 3.720827 2.569028 4.208773 2.183352 2.897203 14 H 4.319392 2.521468 4.183644 2.186822 2.303955 15 C 3.535099 4.031257 4.031088 4.633363 4.987253 16 H 2.925692 4.090127 4.089557 4.816597 5.373376 17 H 4.532187 4.909335 4.909205 5.606994 5.837984 18 O 3.238590 2.898608 4.430739 4.303858 4.653969 19 O 4.050982 4.430589 2.898606 3.865118 4.038274 20 C 3.301654 2.385363 3.605914 3.032900 3.289397 21 H 4.132327 2.555739 4.415383 3.475452 3.501137 22 C 3.841337 3.605445 2.386021 2.620329 2.708715 23 H 4.889591 4.414583 2.556203 2.817861 2.465800 11 12 13 14 15 11 H 0.000000 12 C 2.183359 0.000000 13 H 2.296316 1.105841 0.000000 14 H 2.897429 1.107378 1.761765 0.000000 15 C 5.569038 4.633141 5.568929 4.986629 0.000000 16 H 5.614319 4.816590 5.614536 5.373084 1.098382 17 H 6.576781 5.606720 6.576579 5.837259 1.097883 18 O 5.310327 3.865068 4.782033 4.038065 1.447286 19 O 4.782255 4.303276 5.310014 4.652706 1.447313 20 C 4.094163 2.619888 3.645424 2.707981 2.346274 21 H 4.541909 2.817960 3.804258 2.465623 3.191979 22 C 3.646060 3.032245 4.093715 3.288016 2.346183 23 H 3.804589 3.474157 4.540774 3.498958 3.192160 16 17 18 19 20 16 H 0.000000 17 H 1.863589 0.000000 18 O 2.083627 2.066350 0.000000 19 O 2.083618 2.066360 2.320678 0.000000 20 C 2.949757 3.136062 1.432638 2.357557 0.000000 21 H 3.915060 3.762620 2.044965 3.224371 1.088777 22 C 2.949667 3.135953 2.357515 1.432510 1.510639 23 H 3.915078 3.762916 3.224621 2.045015 2.287252 21 22 23 21 H 0.000000 22 C 2.287139 0.000000 23 H 2.678265 1.088720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840356 1.1067887 1.0143287 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5931746943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618717821426E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002895789 0.003889024 0.003978785 2 6 0.002904728 -0.003885415 0.003971518 3 6 0.046576423 -0.014313215 -0.038161552 4 6 0.046608957 0.014350253 -0.038198218 5 1 -0.004164637 -0.001027645 0.000958896 6 1 -0.004161111 0.001028475 0.000957440 7 1 0.000886159 -0.000677891 -0.000535109 8 1 0.000889674 0.000679102 -0.000537707 9 6 0.001209532 0.000156516 -0.000324913 10 1 -0.001663950 0.000137628 -0.000120025 11 1 0.001404773 -0.000598784 0.001879317 12 6 0.001206626 -0.000149057 -0.000320681 13 1 0.001404198 0.000597801 0.001881342 14 1 -0.001665779 -0.000135859 -0.000120202 15 6 -0.005546013 0.000002117 -0.001825856 16 1 -0.000121947 0.000000228 -0.000080056 17 1 -0.000475756 0.000000938 -0.000302377 18 8 -0.004023249 -0.002568086 -0.002718970 19 8 -0.003998796 0.002571927 -0.002719523 20 6 -0.042188971 0.016744662 0.037228590 21 1 0.002122778 -0.003041313 -0.001076056 22 6 -0.042227973 -0.016801437 0.037262618 23 1 0.002128546 0.003040032 -0.001077262 ------------------------------------------------------------------- Cartesian Forces: Max 0.046608957 RMS 0.014662145 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= -0.0010583598 Current lowest Hessian eigenvalue = 0.0005783007 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685238 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06288 # 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 -0.627201 -0.673646 1.471174 2 6 0 -0.627053 0.673145 1.471356 3 6 0 -0.908173 1.321091 0.173852 4 6 0 -0.908801 -1.321129 0.173627 5 1 0 -0.294849 -1.279672 2.304512 6 1 0 -0.294677 1.278887 2.304883 7 1 0 -0.860880 2.416725 0.182376 8 1 0 -0.861342 -2.416717 0.181502 9 6 0 -2.122237 -0.771403 -0.578028 10 1 0 -2.098409 -1.151405 -1.617860 11 1 0 -3.066545 -1.149881 -0.146076 12 6 0 -2.121738 0.771885 -0.578135 13 1 0 -3.065946 1.151028 -0.146567 14 1 0 -2.097320 1.151705 -1.618021 15 6 0 2.354959 -0.000480 0.319920 16 1 0 2.197019 -0.000999 1.406973 17 1 0 3.400434 -0.000511 -0.015674 18 8 0 1.708369 1.159615 -0.253120 19 8 0 1.707958 -1.159826 -0.254235 20 6 0 0.468134 0.760725 -0.857640 21 1 0 0.369267 1.328634 -1.783955 22 6 0 0.467971 -0.759958 -0.858323 23 1 0 0.368384 -1.327202 -1.784904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.396031 1.477288 0.000000 4 C 1.477215 2.395957 2.642220 0.000000 5 H 1.082671 2.148954 3.417579 2.217956 0.000000 6 H 2.148960 1.082666 2.217984 3.417527 2.558559 7 H 3.356486 2.180875 1.096687 3.738171 4.299674 8 H 2.180912 3.356466 3.738110 1.096644 2.474057 9 C 2.538487 2.919292 2.533338 1.529578 3.450611 10 H 3.454684 3.877773 3.277213 2.157174 4.319060 11 H 2.965248 3.448279 3.296457 2.188012 3.701962 12 C 2.919395 2.538552 1.529657 2.533194 3.981967 13 H 3.448768 2.965510 2.188053 3.296569 4.426632 14 H 3.877665 3.454701 2.157214 3.276811 4.954469 15 C 3.266775 3.266799 3.523623 3.523868 3.549144 16 H 2.903928 2.904135 3.593150 3.593050 2.941086 17 H 4.345765 4.345771 4.510726 4.511028 4.546937 18 O 3.433500 2.943580 2.656063 3.631224 4.062571 19 O 2.943871 3.433616 3.630750 2.656410 3.251582 20 C 2.946278 2.575137 1.808924 2.700663 3.839866 21 H 3.949423 3.466897 2.337717 3.533671 4.894882 22 C 2.575541 2.946229 2.699985 1.809789 3.294772 23 H 3.467041 3.949115 3.532673 2.338179 4.143121 6 7 8 9 10 6 H 0.000000 7 H 2.473924 0.000000 8 H 4.299692 4.833442 0.000000 9 C 3.981814 3.511892 2.207669 0.000000 10 H 4.954562 4.183763 2.523699 1.107348 0.000000 11 H 4.425988 4.206366 2.564196 1.105237 1.761659 12 C 3.450652 2.207631 3.511813 1.543288 2.186462 13 H 3.702147 2.563690 4.206747 2.184603 2.898626 14 H 4.319130 2.523983 4.183248 2.186447 2.303110 15 C 3.549286 4.025348 4.025166 4.630973 4.991203 16 H 2.941581 4.086046 4.085468 4.815571 5.378081 17 H 4.547053 4.903168 4.903027 5.604499 5.841988 18 O 3.251122 2.893272 4.425208 4.302085 4.657776 19 O 4.062875 4.425073 2.893259 3.863432 4.043263 20 C 3.294226 2.364370 3.597703 3.022519 3.289577 21 H 4.142692 2.561965 4.405120 3.474479 3.502513 22 C 3.839843 3.597251 2.364987 2.605354 2.704890 23 H 4.894661 4.404346 2.562425 2.822880 2.478684 11 12 13 14 15 11 H 0.000000 12 C 2.184611 0.000000 13 H 2.300910 1.105229 0.000000 14 H 2.898848 1.107349 1.761651 0.000000 15 C 5.561563 4.630752 5.561457 4.990585 0.000000 16 H 5.606871 4.815565 5.607090 5.377794 1.098468 17 H 6.569618 5.604225 6.569418 5.841269 1.098017 18 O 5.305190 3.863377 4.775512 4.043054 1.446470 19 O 4.775739 4.301510 5.304885 4.656526 1.446494 20 C 4.080527 2.604935 3.625974 2.704182 2.350785 21 H 4.542080 2.822955 3.809629 2.478486 3.183679 22 C 3.626588 3.021860 4.080078 3.288208 2.350699 23 H 3.809979 3.473206 4.540969 3.500361 3.183859 16 17 18 19 20 16 H 0.000000 17 H 1.863367 0.000000 18 O 2.083678 2.065275 0.000000 19 O 2.083668 2.065284 2.319441 0.000000 20 C 2.949193 3.144323 1.436224 2.364271 0.000000 21 H 3.910323 3.752522 2.040887 3.213187 1.091034 22 C 2.949101 3.144226 2.364238 1.436101 1.520683 23 H 3.910346 3.752814 3.213438 2.040936 2.286747 21 22 23 21 H 0.000000 22 C 2.286646 0.000000 23 H 2.655836 1.090979 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893507 1.1109592 1.0174409 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8992439559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710795537047E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002510776 0.002881377 0.002722908 2 6 0.002519630 -0.002876772 0.002717723 3 6 0.045701897 -0.014019763 -0.036166517 4 6 0.045751344 0.014062494 -0.036215064 5 1 -0.004229167 -0.001015955 0.000835960 6 1 -0.004225483 0.001016747 0.000834817 7 1 0.001059590 -0.000705719 -0.000671208 8 1 0.001063177 0.000707342 -0.000673918 9 6 0.002146501 0.000211391 -0.000360823 10 1 -0.001736772 0.000089217 -0.000075361 11 1 0.001581086 -0.000607372 0.002060400 12 6 0.002141391 -0.000203185 -0.000356075 13 1 0.001579904 0.000606158 0.002062001 14 1 -0.001738259 -0.000087231 -0.000075520 15 6 -0.005956509 0.000001922 -0.001861463 16 1 -0.000145534 0.000000338 -0.000083426 17 1 -0.000515528 0.000000861 -0.000319019 18 8 -0.004952244 -0.002602600 -0.002628790 19 8 -0.004928139 0.002605805 -0.002628411 20 6 -0.040404962 0.014759059 0.036076952 21 1 0.001613902 -0.002952888 -0.000658432 22 6 -0.040455507 -0.014822313 0.036121546 23 1 0.001618905 0.002951084 -0.000658281 ------------------------------------------------------------------- Cartesian Forces: Max 0.045751344 RMS 0.014124207 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001486975 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32074 # 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 -0.626436 -0.672803 1.471881 2 6 0 -0.626285 0.672304 1.472062 3 6 0 -0.893217 1.316519 0.162207 4 6 0 -0.893826 -1.316543 0.161964 5 1 0 -0.311612 -1.283718 2.307686 6 1 0 -0.311425 1.282935 2.308054 7 1 0 -0.856372 2.413968 0.179490 8 1 0 -0.856819 -2.413954 0.178606 9 6 0 -2.121364 -0.771324 -0.578144 10 1 0 -2.105375 -1.151169 -1.618082 11 1 0 -3.060019 -1.152278 -0.137590 12 6 0 -2.120867 0.771810 -0.578250 13 1 0 -3.059426 1.153420 -0.138076 14 1 0 -2.104292 1.151478 -1.618243 15 6 0 2.352917 -0.000480 0.319299 16 1 0 2.196391 -0.000997 1.406640 17 1 0 3.398318 -0.000508 -0.016968 18 8 0 1.707021 1.158967 -0.253760 19 8 0 1.706617 -1.159177 -0.254875 20 6 0 0.455078 0.765295 -0.845890 21 1 0 0.374677 1.317336 -1.786109 22 6 0 0.454896 -0.764549 -0.846557 23 1 0 0.373811 -1.315913 -1.787055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.396628 1.483909 0.000000 4 C 1.483841 2.396549 2.633062 0.000000 5 H 1.082082 2.150188 3.420903 2.223551 0.000000 6 H 2.150193 1.082077 2.223572 3.420845 2.566653 7 H 3.354296 2.181072 1.098203 3.730740 4.301030 8 H 2.181111 3.354275 3.730687 1.098161 2.471370 9 C 2.539118 2.919360 2.532894 1.533581 3.444672 10 H 3.458897 3.880947 3.275399 2.159574 4.318195 11 H 2.956792 3.441386 3.298464 2.192967 3.681086 12 C 2.919463 2.539183 1.533658 2.532738 3.978344 13 H 3.441873 2.957058 2.192996 3.298570 4.412695 14 H 3.880841 3.458916 2.159616 3.274980 4.955482 15 C 3.264508 3.264529 3.506644 3.506867 3.563720 16 H 2.902401 2.902605 3.581919 3.581804 2.957589 17 H 4.343650 4.343652 4.492654 4.492935 4.562261 18 O 3.431945 2.942724 2.638009 3.614607 4.074628 19 O 2.943023 3.432064 3.614162 2.638337 3.264273 20 C 2.934257 2.559472 1.771443 2.677566 3.838139 21 H 3.946819 3.468958 2.324541 3.513033 4.898534 22 C 2.559854 2.934193 2.676912 1.772248 3.287297 23 H 3.469114 3.946522 3.512077 2.324990 4.151836 6 7 8 9 10 6 H 0.000000 7 H 2.471232 0.000000 8 H 4.301046 4.827922 0.000000 9 C 3.978191 3.510029 2.206801 0.000000 10 H 4.955569 4.183477 2.526183 1.107253 0.000000 11 H 4.412052 4.204130 2.558494 1.104666 1.761590 12 C 3.444717 2.206763 3.509948 1.543135 2.186170 13 H 3.681282 2.557983 4.204511 2.185923 2.900303 14 H 4.318271 2.526467 4.182960 2.186153 2.302647 15 C 3.563849 4.018537 4.018340 4.628044 4.995388 16 H 2.958068 4.081337 4.080750 4.814122 5.383032 17 H 4.562362 4.895985 4.895831 5.601425 5.846215 18 O 3.263799 2.886818 4.418821 4.299742 4.661810 19 O 4.074924 4.418704 2.886793 3.861135 4.048417 20 C 3.286768 2.342954 3.588633 3.011800 3.290142 21 H 4.151396 2.565475 4.393086 3.471584 3.503200 22 C 3.838100 3.588198 2.343521 2.590214 2.701799 23 H 4.898314 4.392341 2.565924 2.825586 2.490393 11 12 13 14 15 11 H 0.000000 12 C 2.185933 0.000000 13 H 2.305698 1.104659 0.000000 14 H 2.900524 1.107253 1.761584 0.000000 15 C 5.552950 4.627825 5.552849 4.994776 0.000000 16 H 5.598208 4.814118 5.598431 5.382749 1.098550 17 H 6.561344 5.601153 6.561148 5.845500 1.098152 18 O 5.299058 3.861077 4.767854 4.048207 1.445646 19 O 4.768083 4.299176 5.298765 4.660572 1.445668 20 C 4.066286 2.589820 3.606020 2.701119 2.354966 21 H 4.540235 2.825643 3.812603 2.490176 3.175345 22 C 3.606604 3.011136 4.065834 3.288785 2.354889 23 H 3.812964 3.470333 4.539146 3.501073 3.175524 16 17 18 19 20 16 H 0.000000 17 H 1.863140 0.000000 18 O 2.083729 2.064203 0.000000 19 O 2.083720 2.064210 2.318144 0.000000 20 C 2.948434 3.152178 1.439777 2.370493 0.000000 21 H 3.905162 3.742857 2.036742 3.201852 1.093264 22 C 2.948340 3.152095 2.370472 1.439661 1.529844 23 H 3.905187 3.743146 3.202105 2.036790 2.285568 21 22 23 21 H 0.000000 22 C 2.285484 0.000000 23 H 2.633249 1.093213 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950152 1.1154073 1.0207407 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2381055047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798591363277E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002088999 0.002099907 0.001563316 2 6 0.002097109 -0.002094321 0.001560930 3 6 0.043640989 -0.013236192 -0.033397392 4 6 0.043707288 0.013284331 -0.033457338 5 1 -0.004222854 -0.000979889 0.000697506 6 1 -0.004219082 0.000980580 0.000696806 7 1 0.001202986 -0.000696927 -0.000774813 8 1 0.001206660 0.000698995 -0.000777649 9 6 0.003064594 0.000247518 -0.000335621 10 1 -0.001765107 0.000032640 -0.000019688 11 1 0.001724308 -0.000590223 0.002196428 12 6 0.003056605 -0.000238484 -0.000330191 13 1 0.001722373 0.000588741 0.002197492 14 1 -0.001766194 -0.000030436 -0.000019808 15 6 -0.006278402 0.000001607 -0.001860572 16 1 -0.000170317 0.000000452 -0.000085802 17 1 -0.000548847 0.000000750 -0.000331294 18 8 -0.005814420 -0.002573196 -0.002487124 19 8 -0.005791299 0.002575375 -0.002485654 20 6 -0.037563485 0.012618542 0.034011546 21 1 0.001124351 -0.002798867 -0.000314382 22 6 -0.037624604 -0.012687261 0.034066130 23 1 0.001128350 0.002796359 -0.000312828 ------------------------------------------------------------------- Cartesian Forces: Max 0.043707288 RMS 0.013257618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005382 at pt 29 Maximum DWI gradient std dev = 0.001401390 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57861 # 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 -0.625772 -0.672145 1.472246 2 6 0 -0.625619 0.671648 1.472426 3 6 0 -0.878063 1.311967 0.150798 4 6 0 -0.878645 -1.311972 0.150531 5 1 0 -0.329480 -1.287878 2.310510 6 1 0 -0.329276 1.287099 2.310876 7 1 0 -0.850983 2.411112 0.176022 8 1 0 -0.851414 -2.411087 0.175125 9 6 0 -2.120101 -0.771231 -0.578247 10 1 0 -2.112899 -1.151172 -1.618069 11 1 0 -3.052475 -1.154732 -0.127975 12 6 0 -2.119608 0.771720 -0.578351 13 1 0 -3.051893 1.155867 -0.128458 14 1 0 -2.111819 1.151491 -1.618231 15 6 0 2.350620 -0.000479 0.318637 16 1 0 2.195605 -0.000995 1.406274 17 1 0 3.395913 -0.000505 -0.018403 18 8 0 1.705352 1.158286 -0.254404 19 8 0 1.704954 -1.158496 -0.255518 20 6 0 0.442224 0.769424 -0.834148 21 1 0 0.378502 1.305932 -1.787110 22 6 0 0.442018 -0.768704 -0.834793 23 1 0 0.377651 -1.304522 -1.788046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343794 0.000000 3 C 2.397202 1.490114 0.000000 4 C 1.490052 2.397119 2.623939 0.000000 5 H 1.081482 2.151704 3.424105 2.228828 0.000000 6 H 2.151708 1.081478 2.228839 3.424042 2.574977 7 H 3.352222 2.181097 1.099768 3.723274 4.302387 8 H 2.181137 3.352198 3.723229 1.099728 2.468579 9 C 2.539166 2.919014 2.532564 1.537769 3.437757 10 H 3.462811 3.884049 3.274257 2.162680 4.316596 11 H 2.946606 3.433159 3.300059 2.197232 3.657683 12 C 2.919117 2.539233 1.537842 2.532396 3.973918 13 H 3.433649 2.946880 2.197245 3.300162 4.396816 14 H 3.883945 3.462832 2.162722 3.273818 4.956033 15 C 3.262033 3.262052 3.489280 3.489473 3.578811 16 H 2.900856 2.901056 3.570367 3.570233 2.974855 17 H 4.341323 4.341322 4.474157 4.474408 4.578178 18 O 3.430152 2.941460 2.619512 3.597665 4.086936 19 O 2.941767 3.430275 3.597257 2.619812 3.277219 20 C 2.922019 2.543646 1.734251 2.654524 3.836260 21 H 3.942684 3.469171 2.309649 3.491173 4.900977 22 C 2.543999 2.921939 2.653902 1.734980 3.279891 23 H 3.469332 3.942395 3.490264 2.310069 4.159144 6 7 8 9 10 6 H 0.000000 7 H 2.468437 0.000000 8 H 4.302399 4.822199 0.000000 9 C 3.973765 3.508117 2.205961 0.000000 10 H 4.956115 4.183427 2.528690 1.107084 0.000000 11 H 4.396174 4.201693 2.552443 1.104147 1.761589 12 C 3.437810 2.205922 3.508034 1.542951 2.185994 13 H 3.657897 2.551931 4.202075 2.187293 2.902254 14 H 4.316680 2.528971 4.182906 2.185976 2.302663 15 C 3.578927 4.010781 4.010567 4.624479 4.999792 16 H 2.975318 4.075963 4.075365 4.812162 5.388205 17 H 4.578263 4.887721 4.887550 5.597665 5.850638 18 O 3.276731 2.879182 4.411573 4.296744 4.666071 19 O 4.087225 4.411478 2.879142 3.858131 4.053714 20 C 3.279386 2.321199 3.578796 3.000769 3.291181 21 H 4.158701 2.566504 4.379416 3.466839 3.503286 22 C 3.836203 3.578383 2.321707 2.574933 2.699519 23 H 4.900756 4.378702 2.566930 2.826089 2.501049 11 12 13 14 15 11 H 0.000000 12 C 2.187304 0.000000 13 H 2.310600 1.104141 0.000000 14 H 2.902475 1.107085 1.761585 0.000000 15 C 5.543031 4.624264 5.542939 4.999185 0.000000 16 H 5.588146 4.812160 5.588377 5.387926 1.098628 17 H 6.551790 5.597396 6.551603 5.849928 1.098286 18 O 5.291783 3.858069 4.758913 4.053501 1.444812 19 O 4.759140 4.296188 5.291503 4.664845 1.444832 20 C 4.051417 2.574572 3.585553 2.698870 2.358736 21 H 4.536430 2.826134 3.813299 2.500814 3.167037 22 C 3.586097 3.000100 4.050963 3.289834 2.358671 23 H 3.813665 3.465609 4.535363 3.501185 3.167214 16 17 18 19 20 16 H 0.000000 17 H 1.862912 0.000000 18 O 2.083778 2.063126 0.000000 19 O 2.083771 2.063130 2.316782 0.000000 20 C 2.947436 3.159511 1.443194 2.376168 0.000000 21 H 3.899695 3.733614 2.032614 3.190400 1.095462 22 C 2.947342 3.159449 2.376164 1.443088 1.538129 23 H 3.899720 3.733899 3.190654 2.032658 2.283713 21 22 23 21 H 0.000000 22 C 2.283650 0.000000 23 H 2.610454 1.095416 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009912 1.1201575 1.0242484 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6105340752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880081863483E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.92D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001623703 0.001495060 0.000535422 2 6 0.001630379 -0.001488506 0.000536454 3 6 0.040356818 -0.011940268 -0.029842306 4 6 0.040438156 0.011992853 -0.029911816 5 1 -0.004142183 -0.000918911 0.000551329 6 1 -0.004138418 0.000919437 0.000551208 7 1 0.001306724 -0.000648459 -0.000838532 8 1 0.001310494 0.000650950 -0.000841494 9 6 0.003920915 0.000261556 -0.000239873 10 1 -0.001744831 -0.000028701 0.000045413 11 1 0.001824888 -0.000545972 0.002278021 12 6 0.003909407 -0.000251600 -0.000233578 13 1 0.001822054 0.000544195 0.002278456 14 1 -0.001745482 0.000031110 0.000045338 15 6 -0.006497574 0.000001131 -0.001821061 16 1 -0.000196143 0.000000564 -0.000086977 17 1 -0.000574035 0.000000609 -0.000338068 18 8 -0.006556308 -0.002471626 -0.002295667 19 8 -0.006534707 0.002472356 -0.002292933 20 6 -0.033656491 0.010340998 0.030985789 21 1 0.000682750 -0.002588736 -0.000058284 22 6 -0.033725743 -0.010413436 0.031048574 23 1 0.000685627 0.002585397 -0.000055416 ------------------------------------------------------------------- Cartesian Forces: Max 0.040438156 RMS 0.012051390 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440354 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83647 # 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 -0.625231 -0.671628 1.472270 2 6 0 -0.625075 0.671134 1.472451 3 6 0 -0.862733 1.307515 0.139661 4 6 0 -0.863279 -1.307499 0.139365 5 1 0 -0.348813 -1.292179 2.312985 6 1 0 -0.348593 1.291401 2.313352 7 1 0 -0.844594 2.408248 0.171961 8 1 0 -0.845007 -2.408211 0.171049 9 6 0 -2.118369 -0.771126 -0.578307 10 1 0 -2.121061 -1.151477 -1.617736 11 1 0 -3.043731 -1.157193 -0.117010 12 6 0 -2.117881 0.771619 -0.578408 13 1 0 -3.043164 1.158319 -0.117493 14 1 0 -2.119984 1.151807 -1.617898 15 6 0 2.347995 -0.000479 0.317924 16 1 0 2.194602 -0.000992 1.405864 17 1 0 3.393136 -0.000502 -0.020017 18 8 0 1.703294 1.157571 -0.255057 19 8 0 1.702902 -1.157780 -0.256170 20 6 0 0.429671 0.773093 -0.822472 21 1 0 0.380817 1.294334 -1.787203 22 6 0 0.429436 -0.772402 -0.823091 23 1 0 0.379977 -1.292941 -1.788124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397762 1.495925 0.000000 4 C 1.495872 2.397675 2.615014 0.000000 5 H 1.080876 2.153466 3.427224 2.233726 0.000000 6 H 2.153470 1.080874 2.233726 3.427156 2.583581 7 H 3.350307 2.181061 1.101356 3.715936 4.303829 8 H 2.181100 3.350281 3.715901 1.101320 2.465689 9 C 2.538548 2.918159 2.532360 1.542076 3.429635 10 H 3.466396 3.887048 3.273908 2.166509 4.314073 11 H 2.934404 3.423312 3.301124 2.200611 3.631209 12 C 2.918261 2.538620 1.542143 2.532184 3.968503 13 H 3.423807 2.934693 2.200607 3.301231 4.378549 14 H 3.886945 3.466418 2.166550 3.273448 4.956002 15 C 3.259299 3.259316 3.471512 3.471666 3.594654 16 H 2.899245 2.899442 3.558476 3.558317 2.993158 17 H 4.338733 4.338730 4.455202 4.455414 4.594945 18 O 3.428069 2.939763 2.600534 3.580424 4.099666 19 O 2.940077 3.428197 3.580062 2.600798 3.290617 20 C 2.909618 2.527758 1.697532 2.631675 3.834382 21 H 3.937170 3.467787 2.293338 3.468281 4.902444 22 C 2.528075 2.909520 2.631093 1.698165 3.272738 23 H 3.467945 3.936886 3.467428 2.293712 4.165361 6 7 8 9 10 6 H 0.000000 7 H 2.465546 0.000000 8 H 4.303837 4.816459 0.000000 9 C 3.968352 3.506255 2.205228 0.000000 10 H 4.956082 4.183781 2.531293 1.106836 0.000000 11 H 4.377904 4.199057 2.546058 1.103693 1.761684 12 C 3.429698 2.205191 3.506168 1.542745 2.185980 13 H 3.631450 2.545548 4.199438 2.188688 2.904507 14 H 4.314167 2.531572 4.183255 2.185960 2.303284 15 C 3.594756 4.001986 4.001750 4.620122 5.004402 16 H 2.993602 4.069848 4.069238 4.809549 5.393581 17 H 4.595015 4.878247 4.878055 5.593052 5.855239 18 O 3.290117 2.870239 4.403431 4.292956 4.670577 19 O 4.099947 4.403361 2.870180 3.854268 4.059137 20 C 3.272267 2.299213 3.568274 2.989437 3.292817 21 H 4.164925 2.565300 4.364199 3.460272 3.502871 22 C 3.834304 3.567887 2.299650 2.559537 2.698184 23 H 4.902219 4.363520 2.565691 2.824479 2.510824 11 12 13 14 15 11 H 0.000000 12 C 2.188699 0.000000 13 H 2.315512 1.103689 0.000000 14 H 2.904730 1.106836 1.761681 0.000000 15 C 5.531533 4.619912 5.531455 5.003799 0.000000 16 H 5.576386 4.809550 5.576631 5.393304 1.098701 17 H 6.540688 5.592788 6.540515 5.854531 1.098419 18 O 5.283128 3.854205 4.748452 4.058919 1.443962 19 O 4.748672 4.292412 5.282868 4.669363 1.443979 20 C 4.035864 2.559216 3.564545 2.697567 2.361966 21 H 4.530680 2.824519 3.811835 2.510575 3.158779 22 C 3.565040 2.988762 4.035407 3.291480 2.361916 23 H 3.812195 3.459063 4.529634 3.500797 3.158954 16 17 18 19 20 16 H 0.000000 17 H 1.862692 0.000000 18 O 2.083821 2.062024 0.000000 19 O 2.083815 2.062026 2.315352 0.000000 20 C 2.946128 3.166151 1.446340 2.381194 0.000000 21 H 3.894016 3.724730 2.028576 3.178810 1.097627 22 C 2.946035 3.166113 2.381213 1.446247 1.545495 23 H 3.894041 3.725014 3.179068 2.028616 2.281107 21 22 23 21 H 0.000000 22 C 2.281068 0.000000 23 H 2.587275 1.097587 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072356 1.1252544 1.0279984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0183704417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953147654234E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100185 0.001021745 -0.000328161 2 6 0.001104727 -0.001014212 -0.000323245 3 6 0.035792508 -0.010108734 -0.025474293 4 6 0.035884544 0.010163724 -0.025549664 5 1 -0.003977240 -0.000829702 0.000404567 6 1 -0.003973620 0.000829989 0.000405135 7 1 0.001360650 -0.000558083 -0.000855279 8 1 0.001364478 0.000560910 -0.000858323 9 6 0.004667856 0.000248415 -0.000059723 10 1 -0.001669627 -0.000091104 0.000118365 11 1 0.001869779 -0.000472184 0.002292169 12 6 0.004652335 -0.000237446 -0.000052402 13 1 0.001865943 0.000470105 0.002291908 14 1 -0.001669862 0.000093690 0.000118346 15 6 -0.006587998 0.000000482 -0.001736210 16 1 -0.000222951 0.000000665 -0.000086506 17 1 -0.000588215 0.000000438 -0.000337123 18 8 -0.007111319 -0.002283804 -0.002052239 19 8 -0.007091670 0.002282622 -0.002048082 20 6 -0.028660577 0.007933522 0.026927655 21 1 0.000310794 -0.002326057 0.000102057 22 6 -0.028733279 -0.008006804 0.026995047 23 1 0.000312557 0.002321824 0.000106002 ------------------------------------------------------------------- Cartesian Forces: Max 0.035884544 RMS 0.010489827 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 = 0.000006141 at pt 19 Maximum DWI gradient std dev = 0.001656069 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09432 # 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 -0.624864 -0.671221 1.471934 2 6 0 -0.624706 0.670730 1.472119 3 6 0 -0.847242 1.303292 0.128871 4 6 0 -0.847744 -1.303250 0.128539 5 1 0 -0.370221 -1.296652 2.315130 6 1 0 -0.369981 1.295875 2.315502 7 1 0 -0.836986 2.405511 0.167267 8 1 0 -0.837378 -2.405457 0.166338 9 6 0 -2.116025 -0.771017 -0.578267 10 1 0 -2.130014 -1.152182 -1.616941 11 1 0 -3.033483 -1.159577 -0.104319 12 6 0 -2.115545 0.771515 -0.578365 13 1 0 -3.032941 1.160691 -0.104806 14 1 0 -2.128936 1.152527 -1.617103 15 6 0 2.344920 -0.000479 0.317143 16 1 0 2.193275 -0.000988 1.405394 17 1 0 3.389851 -0.000501 -0.021871 18 8 0 1.700736 1.156820 -0.255724 19 8 0 1.700351 -1.157030 -0.256836 20 6 0 0.417579 0.776234 -0.810975 21 1 0 0.381685 1.282379 -1.786674 22 6 0 0.417311 -0.775577 -0.811562 23 1 0 0.380852 -1.281013 -1.787571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341951 0.000000 3 C 2.398327 1.501323 0.000000 4 C 1.501281 2.398239 2.606542 0.000000 5 H 1.080272 2.155464 3.430304 2.238136 0.000000 6 H 2.155467 1.080271 2.238121 3.430235 2.592527 7 H 3.348646 2.181092 1.102935 3.708978 4.305484 8 H 2.181128 3.348615 3.708952 1.102904 2.462720 9 C 2.537094 2.916633 2.532314 1.546410 3.419923 10 H 3.469574 3.889890 3.274555 2.171114 4.310327 11 H 2.919677 3.411362 3.301478 2.202799 3.600763 12 C 2.916735 2.537171 1.546468 2.532130 3.961791 13 H 3.411868 2.919990 2.202776 3.301596 4.357144 14 H 3.889786 3.469600 2.171151 3.274074 4.955201 15 C 3.256233 3.256251 3.453283 3.453388 3.611649 16 H 2.897507 2.897702 3.546181 3.545989 3.012951 17 H 4.335810 4.335807 4.435713 4.435875 4.612995 18 O 3.425632 2.937585 2.581000 3.562913 4.113111 19 O 2.937904 3.425767 3.562609 2.581217 3.304810 20 C 2.897151 2.511972 1.661587 2.609211 3.832756 21 H 3.930422 3.465063 2.275963 3.444562 4.903219 22 C 2.512244 2.897033 2.608678 1.662105 3.266179 23 H 3.465210 3.930143 3.443776 2.276273 4.170913 6 7 8 9 10 6 H 0.000000 7 H 2.462579 0.000000 8 H 4.305487 4.810968 0.000000 9 C 3.961642 3.504581 2.204716 0.000000 10 H 4.955280 4.184793 2.534106 1.106492 0.000000 11 H 4.356492 4.196214 2.539361 1.103330 1.761913 12 C 3.420001 2.204682 3.504490 1.542532 2.186197 13 H 3.601044 2.538861 4.196597 2.190067 2.907096 14 H 4.310435 2.534380 4.184260 2.186176 2.304709 15 C 3.611739 3.991964 3.991702 4.614707 5.009205 16 H 3.013375 4.062841 4.062215 4.806030 5.399128 17 H 4.613050 4.867321 4.867104 5.587302 5.859993 18 O 3.304302 2.859753 4.394312 4.288153 4.675365 19 O 4.113385 4.394273 2.859670 3.849292 4.064677 20 C 3.265751 2.277155 3.557136 2.977799 3.295238 21 H 4.170495 2.562122 4.347471 3.451845 3.502074 22 C 3.832658 3.556780 2.277508 2.544059 2.698023 23 H 4.902989 4.346835 2.562464 2.820798 2.519951 11 12 13 14 15 11 H 0.000000 12 C 2.190079 0.000000 13 H 2.320268 1.103327 0.000000 14 H 2.907326 1.106493 1.761912 0.000000 15 C 5.518004 4.614505 5.517947 5.008605 0.000000 16 H 5.562425 4.806037 5.562691 5.398851 1.098766 17 H 6.527594 5.587046 6.527442 5.859288 1.098549 18 O 5.272709 3.849229 4.736084 4.064451 1.443084 19 O 4.736291 4.287625 5.272474 4.674165 1.443098 20 C 4.019522 2.543786 3.542960 2.697439 2.364440 21 H 4.522924 2.820842 3.808301 2.519689 3.150565 22 C 3.543392 2.977118 4.019063 3.293912 2.364409 23 H 3.808644 3.450659 4.521901 3.500030 3.150739 16 17 18 19 20 16 H 0.000000 17 H 1.862493 0.000000 18 O 2.083850 2.060870 0.000000 19 O 2.083847 2.060869 2.313850 0.000000 20 C 2.944395 3.171814 1.449014 2.385389 0.000000 21 H 3.888211 3.716096 2.024714 3.167017 1.099754 22 C 2.944305 3.171806 2.385434 1.448937 1.551811 23 H 3.888235 3.716381 3.167282 2.024747 2.277576 21 22 23 21 H 0.000000 22 C 2.277563 0.000000 23 H 2.563391 1.099722 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136883 1.1307775 1.0320500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4650889200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101558296415 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495484 0.000642730 -0.000987160 2 6 0.000497225 -0.000634234 -0.000978240 3 6 0.029908334 -0.007735624 -0.020289849 4 6 0.030003239 0.007789463 -0.020364829 5 1 -0.003709073 -0.000705113 0.000264234 6 1 -0.003705792 0.000705115 0.000265569 7 1 0.001352399 -0.000425313 -0.000816846 8 1 0.001356167 0.000428274 -0.000819864 9 6 0.005242399 0.000200049 0.000226215 10 1 -0.001529475 -0.000149648 0.000197266 11 1 0.001839723 -0.000365092 0.002218862 12 6 0.005222696 -0.000188026 0.000234657 13 1 0.001834862 0.000362754 0.002217928 14 1 -0.001529376 0.000152367 0.000197303 15 6 -0.006503463 -0.000000336 -0.001592185 16 1 -0.000250628 0.000000738 -0.000083496 17 1 -0.000586425 0.000000249 -0.000324362 18 8 -0.007385402 -0.001986769 -0.001750381 19 8 -0.007367928 0.001983177 -0.001744658 20 6 -0.022584946 0.005423750 0.021766144 21 1 0.000026288 -0.002007044 0.000163504 22 6 -0.022653435 -0.005493462 0.021832096 23 1 0.000027126 0.002001999 0.000168091 ------------------------------------------------------------------- Cartesian Forces: Max 0.030003239 RMS 0.008567700 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 = 0.000006562 at pt 19 Maximum DWI gradient std dev = 0.002176283 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35213 # 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 -0.624796 -0.670909 1.471189 2 6 0 -0.624639 0.670424 1.471380 3 6 0 -0.831611 1.299532 0.118583 4 6 0 -0.832059 -1.299459 0.118209 5 1 0 -0.394768 -1.301314 2.317004 6 1 0 -0.394507 1.300535 2.317386 7 1 0 -0.827747 2.403128 0.161865 8 1 0 -0.828113 -2.403054 0.160916 9 6 0 -2.112805 -0.770920 -0.578006 10 1 0 -2.140005 -1.153460 -1.615416 11 1 0 -3.021228 -1.161707 -0.089245 12 6 0 -2.112338 0.771426 -0.578097 13 1 0 -3.020722 1.162803 -0.089740 14 1 0 -2.138927 1.153824 -1.615577 15 6 0 2.341175 -0.000479 0.316271 16 1 0 2.191406 -0.000983 1.404840 17 1 0 3.385814 -0.000500 -0.024048 18 8 0 1.697487 1.156039 -0.256414 19 8 0 1.697108 -1.156252 -0.257523 20 6 0 0.406247 0.778701 -0.799902 21 1 0 0.381135 1.269825 -1.785907 22 6 0 0.405942 -0.778082 -0.800452 23 1 0 0.380305 -1.268496 -1.786773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341332 0.000000 3 C 2.398948 1.506211 0.000000 4 C 1.506183 2.398860 2.598991 0.000000 5 H 1.079688 2.157700 3.433407 2.241857 0.000000 6 H 2.157701 1.079688 2.241829 3.433336 2.601849 7 H 3.347420 2.181363 1.104452 3.702847 4.307549 8 H 2.181394 3.347384 3.702829 1.104428 2.459742 9 C 2.534437 2.914119 2.532482 1.550606 3.407939 10 H 3.472153 3.892454 3.276556 2.176579 4.304839 11 H 2.901503 3.396453 3.300805 2.203287 3.564802 12 C 2.914221 2.534524 1.550652 2.532296 3.953215 13 H 3.396978 2.901852 2.203247 3.300943 4.331273 14 H 3.892348 3.472182 2.176607 3.276052 4.953280 15 C 3.252736 3.252758 3.434484 3.434529 3.630494 16 H 2.895548 2.895742 3.533331 3.533100 3.034996 17 H 4.332456 4.332456 4.415552 4.415652 4.633081 18 O 3.422769 2.934853 2.560771 3.545196 4.127783 19 O 2.935173 3.422916 3.544961 2.560931 3.320418 20 C 2.884835 2.496632 1.627014 2.587485 3.831865 21 H 3.922629 3.461327 2.258035 3.420339 4.903739 22 C 2.496850 2.884699 2.587015 1.627396 3.260896 23 H 3.461453 3.922357 3.419633 2.258261 4.176457 6 7 8 9 10 6 H 0.000000 7 H 2.459610 0.000000 8 H 4.307545 4.806182 0.000000 9 C 3.953071 3.503336 2.204609 0.000000 10 H 4.953361 4.186892 2.537302 1.106028 0.000000 11 H 4.330608 4.193145 2.532444 1.103102 1.762334 12 C 3.408038 2.204580 3.503241 1.542346 2.186774 13 H 3.565141 2.531965 4.193531 2.191347 2.910056 14 H 4.304965 2.537569 4.186352 2.186751 2.307284 15 C 3.630572 3.980356 3.980061 4.607738 5.014155 16 H 3.035397 4.054629 4.053984 4.801116 5.404745 17 H 4.633124 4.854491 4.854242 5.579895 5.864849 18 O 3.319905 2.847278 4.384058 4.281929 4.680493 19 O 4.128052 4.384058 2.847165 3.842737 4.070298 20 C 3.260522 2.255328 3.545473 2.965837 3.298743 21 H 4.176073 2.557262 4.329254 3.441425 3.501075 22 C 3.831747 3.545158 2.255583 2.528561 2.699430 23 H 4.903506 4.328672 2.557535 2.815013 2.528747 11 12 13 14 15 11 H 0.000000 12 C 2.191361 0.000000 13 H 2.324511 1.103100 0.000000 14 H 2.910298 1.106029 1.762335 0.000000 15 C 5.501659 4.607550 5.501637 5.013558 0.000000 16 H 5.545369 4.801132 5.545669 5.404468 1.098823 17 H 6.511747 5.579653 6.511628 5.864145 1.098676 18 O 5.259863 3.842678 4.721156 4.070061 1.442164 19 O 4.721339 4.281424 5.259666 4.679308 1.442176 20 C 4.002225 2.528344 3.520793 2.698880 2.365779 21 H 4.512991 2.815070 3.802771 2.528474 3.142385 22 C 3.521147 2.965157 4.001771 3.297431 2.365769 23 H 3.803082 3.440269 4.511998 3.499067 3.142558 16 17 18 19 20 16 H 0.000000 17 H 1.862346 0.000000 18 O 2.083848 2.059618 0.000000 19 O 2.083849 2.059612 2.312291 0.000000 20 C 2.942038 3.175992 1.450884 2.388417 0.000000 21 H 3.882383 3.707556 2.021158 3.154931 1.101835 22 C 2.941952 3.176016 2.388492 1.450826 1.556783 23 H 3.882405 3.707843 3.155208 2.021181 2.272796 21 22 23 21 H 0.000000 22 C 2.272809 0.000000 23 H 2.538321 1.101812 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202314 1.1368680 1.0365045 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9562074374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106524295084 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221123 0.000329290 -0.001380255 2 6 -0.000222726 -0.000319936 -0.001367844 3 6 0.022768296 -0.004880304 -0.014387141 4 6 0.022854101 0.004927527 -0.014452597 5 1 -0.003304182 -0.000532611 0.000137210 6 1 -0.003301524 0.000532346 0.000139283 7 1 0.001264995 -0.000254580 -0.000712521 8 1 0.001268448 0.000257328 -0.000715288 9 6 0.005544017 0.000104845 0.000648824 10 1 -0.001308289 -0.000195929 0.000278860 11 1 0.001704988 -0.000220501 0.002025283 12 6 0.005520631 -0.000091883 0.000658295 13 1 0.001699287 0.000218043 0.002023869 14 1 -0.001308054 0.000198709 0.000278953 15 6 -0.006161218 -0.000001247 -0.001363277 16 1 -0.000278492 0.000000752 -0.000076288 17 1 -0.000559774 0.000000067 -0.000292028 18 8 -0.007228540 -0.001544657 -0.001378758 19 8 -0.007213132 0.001538153 -0.001371424 20 6 -0.015578669 0.002917009 0.015494631 21 1 -0.000153658 -0.001618507 0.000128696 22 6 -0.015632037 -0.002976901 0.015550294 23 1 -0.000153346 0.001612987 0.000133223 ------------------------------------------------------------------- Cartesian Forces: Max 0.022854101 RMS 0.006324682 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 = 0.000006692 at pt 19 Maximum DWI gradient std dev = 0.003332708 at pt 73 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60982 # 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 -0.625372 -0.670697 1.469939 2 6 0 -0.625217 0.670220 1.470141 3 6 0 -0.815927 1.296738 0.109177 4 6 0 -0.816311 -1.296631 0.108755 5 1 0 -0.424383 -1.306052 2.318788 6 1 0 -0.424101 1.305268 2.319193 7 1 0 -0.816086 2.401564 0.155681 8 1 0 -0.816422 -2.401466 0.154707 9 6 0 -2.108173 -0.770884 -0.577202 10 1 0 -2.151379 -1.155634 -1.612585 11 1 0 -3.006160 -1.163127 -0.070648 12 6 0 -2.107727 0.771401 -0.577286 13 1 0 -3.005710 1.164199 -0.071159 14 1 0 -2.150299 1.156025 -1.612744 15 6 0 2.336336 -0.000481 0.315287 16 1 0 2.188492 -0.000976 1.404165 17 1 0 3.380579 -0.000500 -0.026633 18 8 0 1.693203 1.155278 -0.257126 19 8 0 1.692833 -1.155496 -0.258230 20 6 0 0.396332 0.780200 -0.789936 21 1 0 0.379188 1.256440 -1.785592 22 6 0 0.395992 -0.779625 -0.790448 23 1 0 0.378361 -1.255165 -1.786416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399747 1.510337 0.000000 4 C 1.510322 2.399665 2.593369 0.000000 5 H 1.079175 2.160136 3.436598 2.244536 0.000000 6 H 2.160134 1.079177 2.244498 3.436530 2.611319 7 H 3.347004 2.182153 1.105805 3.698493 4.310323 8 H 2.182177 3.346966 3.698484 1.105790 2.457006 9 C 2.529728 2.909906 2.532998 1.554302 3.392391 10 H 3.473588 3.894369 3.280552 2.182956 4.296607 11 H 2.878202 3.376992 3.298544 2.201237 3.520711 12 C 2.910009 2.529828 1.554335 2.532817 3.941663 13 H 3.377549 2.878605 2.201190 3.298715 4.298515 14 H 3.894258 3.473623 2.182970 3.280031 4.949500 15 C 3.248710 3.248741 3.414970 3.414944 3.652410 16 H 2.893213 2.893409 3.519601 3.519325 3.060535 17 H 4.328571 4.328579 4.394534 4.394562 4.656522 18 O 3.419463 2.931519 2.539670 3.527519 4.144593 19 O 2.931837 3.419629 3.527367 2.539765 3.338606 20 C 2.873328 2.482661 1.595239 2.567367 3.832778 21 H 3.914266 3.457207 2.240552 3.396460 4.904898 22 C 2.482820 2.873182 2.566974 1.595475 3.258448 23 H 3.457301 3.914006 3.395851 2.240678 4.183263 6 7 8 9 10 6 H 0.000000 7 H 2.456889 0.000000 8 H 4.310312 4.803030 0.000000 9 C 3.941524 3.503004 2.205246 0.000000 10 H 4.949585 4.190874 2.541166 1.105403 0.000000 11 H 4.297829 4.189829 2.525712 1.103101 1.763030 12 C 3.392521 2.205223 3.502908 1.542285 2.187970 13 H 3.521134 2.525268 4.190222 2.192304 2.913331 14 H 4.296761 2.541420 4.190328 2.187944 2.311659 15 C 3.652482 3.966492 3.966156 4.598230 5.019029 16 H 3.060913 4.044552 4.043885 4.793736 5.410036 17 H 4.656556 4.838920 4.838629 5.569831 5.869594 18 O 3.338097 2.831991 4.372442 4.273524 4.685978 19 O 4.144861 4.372491 2.831840 3.833709 4.075812 20 C 3.258142 2.234496 3.533570 2.953584 3.303790 21 H 4.182931 2.551182 4.309816 3.428880 3.500257 22 C 3.832648 3.533307 2.234643 2.513243 2.703033 23 H 4.904670 4.309306 2.551366 2.807059 2.537658 11 12 13 14 15 11 H 0.000000 12 C 2.192318 0.000000 13 H 2.327326 1.103099 0.000000 14 H 2.913593 1.105405 1.763031 0.000000 15 C 5.481145 4.598063 5.481174 5.018436 0.000000 16 H 5.523592 4.793768 5.523943 5.409759 1.098869 17 H 6.491846 5.569609 6.491778 5.868892 1.098796 18 O 5.243452 3.833658 4.702600 4.075562 1.441199 19 O 4.702742 4.273054 5.243309 4.684816 1.441207 20 C 3.983822 2.513087 3.498283 2.702514 2.365290 21 H 4.500657 2.807136 3.795434 2.537373 3.134321 22 C 3.498545 2.952918 3.983391 3.302500 2.365301 23 H 3.795696 3.427769 4.499707 3.498302 3.134494 16 17 18 19 20 16 H 0.000000 17 H 1.862325 0.000000 18 O 2.083776 2.058200 0.000000 19 O 2.083783 2.058188 2.310775 0.000000 20 C 2.938733 3.177712 1.451360 2.389675 0.000000 21 H 3.876754 3.698943 2.018186 3.142600 1.103825 22 C 2.938652 3.177768 2.389778 1.451321 1.559825 23 H 3.876774 3.699234 3.142893 2.018199 2.266275 21 22 23 21 H 0.000000 22 C 2.266309 0.000000 23 H 2.511606 1.103813 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265275 1.1437623 1.0415240 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4967904176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110053025757 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070892 0.000065236 -0.001405025 2 6 -0.001075980 -0.000055419 -0.001390920 3 6 0.014786459 -0.001809604 -0.008174869 4 6 0.014848450 0.001843278 -0.008220160 5 1 -0.002706920 -0.000294946 0.000027550 6 1 -0.002705296 0.000294585 0.000030074 7 1 0.001074582 -0.000065463 -0.000529782 8 1 0.001077241 0.000067522 -0.000531910 9 6 0.005382822 -0.000047167 0.001235399 10 1 -0.000982729 -0.000212048 0.000354714 11 1 0.001421377 -0.000041350 0.001658357 12 6 0.005357707 0.000060549 0.001245379 13 1 0.001415473 0.000039087 0.001657010 14 1 -0.000982749 0.000214765 0.000354880 15 6 -0.005412943 -0.000001978 -0.001005189 16 1 -0.000303302 0.000000652 -0.000061745 17 1 -0.000491736 -0.000000050 -0.000224776 18 8 -0.006381017 -0.000913010 -0.000926065 19 8 -0.006367088 0.000903231 -0.000917331 20 6 -0.008218602 0.000725863 0.008378619 21 1 -0.000210149 -0.001137677 0.000014330 22 6 -0.008244975 -0.000768540 0.008413667 23 1 -0.000209734 0.001132484 0.000017794 ------------------------------------------------------------------- Cartesian Forces: Max 0.014848450 RMS 0.003942119 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006063081 at pt 73 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 = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86704 # 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 -0.627622 -0.670626 1.468102 2 6 0 -0.627477 0.670163 1.468323 3 6 0 -0.800664 1.296066 0.101661 4 6 0 -0.800983 -1.295924 0.101193 5 1 0 -0.461778 -1.310081 2.321048 6 1 0 -0.461483 1.309290 2.321489 7 1 0 -0.800773 2.401827 0.149059 8 1 0 -0.801075 -2.401702 0.148058 9 6 0 -2.101139 -0.771053 -0.574913 10 1 0 -2.163978 -1.159146 -1.607169 11 1 0 -2.987646 -1.162625 -0.047266 12 6 0 -2.100727 0.771588 -0.574983 13 1 0 -2.987281 1.163664 -0.047794 14 1 0 -2.162905 1.159581 -1.607321 15 6 0 2.329687 -0.000483 0.314274 16 1 0 2.183261 -0.000967 1.403376 17 1 0 3.373483 -0.000500 -0.029329 18 8 0 1.687457 1.154776 -0.257811 19 8 0 1.687102 -1.155005 -0.258905 20 6 0 0.389385 0.780308 -0.783238 21 1 0 0.376184 1.242908 -1.787232 22 6 0 0.389028 -0.779779 -0.783718 23 1 0 0.375370 -1.241704 -1.788014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340789 0.000000 3 C 2.401038 1.513114 0.000000 4 C 1.513107 2.400968 2.591990 0.000000 5 H 1.078853 2.162397 3.439844 2.245666 0.000000 6 H 2.162392 1.078855 2.245630 3.439784 2.619371 7 H 3.348108 2.183839 1.106777 3.698061 4.314014 8 H 2.183856 3.348072 3.698059 1.106771 2.455329 9 C 2.520963 2.902344 2.534161 1.556604 3.371150 10 H 3.472223 3.894337 3.287368 2.189741 4.283825 11 H 2.847476 3.350600 3.293969 2.195747 3.465641 12 C 2.902451 2.521082 1.556627 2.534000 3.925112 13 H 3.351202 2.847952 2.195714 3.294187 4.255466 14 H 3.894224 3.472269 2.189737 3.286846 4.942180 15 C 3.244393 3.244443 3.394900 3.394800 3.678921 16 H 2.890276 2.890481 3.504364 3.504042 3.090652 17 H 4.324374 4.324400 4.372842 4.372794 4.684923 18 O 3.416205 2.928021 2.517922 3.511004 4.164762 19 O 2.928331 3.416406 3.510946 2.517955 3.361234 20 C 2.864968 2.472987 1.570118 2.551457 3.838072 21 H 3.907229 3.454564 2.226144 3.376024 4.908961 22 C 2.473092 2.864838 2.551155 1.570222 3.262615 23 H 3.454622 3.907002 3.375530 2.226173 4.194029 6 7 8 9 10 6 H 0.000000 7 H 2.455241 0.000000 8 H 4.313999 4.803529 0.000000 9 C 3.924977 3.504605 2.207232 0.000000 10 H 4.942268 4.197999 2.546031 1.104589 0.000000 11 H 4.254746 4.186440 2.520824 1.103465 1.764012 12 C 3.371320 2.207215 3.504519 1.542641 2.190238 13 H 3.466174 2.520439 4.186847 2.192312 2.916320 14 H 4.284016 2.546262 4.197460 2.190211 2.318727 15 C 3.679001 3.949452 3.949070 4.584392 5.022695 16 H 3.091015 4.031277 4.030585 4.781501 5.413247 17 H 4.684961 4.819483 4.819147 5.555440 5.873289 18 O 3.360745 2.812822 4.359594 4.261788 4.691327 19 O 4.165045 4.359703 2.812632 3.820740 4.080276 20 C 3.262380 2.216975 3.522740 2.941569 3.310590 21 H 4.193767 2.545102 4.291209 3.415097 3.500673 22 C 3.837953 3.522544 2.217022 2.498921 2.709212 23 H 4.908758 4.290790 2.545191 2.797539 2.547118 11 12 13 14 15 11 H 0.000000 12 C 2.192326 0.000000 13 H 2.326290 1.103462 0.000000 14 H 2.916609 1.104593 1.764012 0.000000 15 C 5.454843 4.584261 5.454950 5.022117 0.000000 16 H 5.494733 4.781559 5.495158 5.412977 1.098901 17 H 6.466438 5.555254 6.466447 5.872601 1.098897 18 O 5.222190 3.820703 4.679461 4.080010 1.440265 19 O 4.679543 4.261375 5.222131 4.690212 1.440267 20 C 3.964969 2.498820 3.477026 2.708716 2.361978 21 H 4.486583 2.797638 3.787456 2.546819 3.127063 22 C 3.477191 2.940951 3.964595 3.309350 2.362000 23 H 3.787655 3.414066 4.485708 3.498808 3.127235 16 17 18 19 20 16 H 0.000000 17 H 1.862599 0.000000 18 O 2.083532 2.056587 0.000000 19 O 2.083544 2.056567 2.309781 0.000000 20 C 2.934223 3.175356 1.449583 2.388395 0.000000 21 H 3.872045 3.690540 2.016515 3.131178 1.105522 22 C 2.934144 3.175429 2.388513 1.449558 1.560086 23 H 3.872063 3.690832 3.131486 2.016515 2.257942 21 22 23 21 H 0.000000 22 C 2.257979 0.000000 23 H 2.484612 1.105519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313864 1.1516478 1.0471995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0652499201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112174176624 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001925663 -0.000128815 -0.000940297 2 6 -0.001933387 0.000137939 -0.000928465 3 6 0.007423516 0.000599822 -0.002922617 4 6 0.007453313 -0.000584023 -0.002942790 5 1 -0.001867080 -0.000003139 -0.000071535 6 1 -0.001866947 0.000003068 -0.000069358 7 1 0.000764656 0.000077240 -0.000276200 8 1 0.000765934 -0.000076244 -0.000277245 9 6 0.004403782 -0.000221781 0.001882229 10 1 -0.000549129 -0.000160623 0.000394087 11 1 0.000955730 0.000121168 0.001073911 12 6 0.004381667 0.000234146 0.001891623 13 1 0.000951107 -0.000122732 0.001073682 14 1 -0.000549981 0.000163063 0.000394446 15 6 -0.004062619 -0.000001907 -0.000471717 16 1 -0.000312523 0.000000403 -0.000035060 17 1 -0.000357706 0.000000011 -0.000097765 18 8 -0.004485203 -0.000134624 -0.000438666 19 8 -0.004471798 0.000122147 -0.000429436 20 6 -0.002225619 -0.000425900 0.001709594 21 1 -0.000135070 -0.000566767 -0.000119787 22 6 -0.002223042 0.000404241 0.001719711 23 1 -0.000133941 0.000563305 -0.000118346 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453313 RMS 0.001983111 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 = 0.000003536 at pt 33 Maximum DWI gradient std dev = 0.012547479 at pt 49 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 = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12228 # 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 -0.633500 -0.670715 1.466198 2 6 0 -0.633376 0.670274 1.466442 3 6 0 -0.787293 1.298571 0.097552 4 6 0 -0.787561 -1.298404 0.097050 5 1 0 -0.504485 -1.311256 2.324529 6 1 0 -0.504210 1.310466 2.325014 7 1 0 -0.782380 2.404705 0.144119 8 1 0 -0.782665 -2.404558 0.143102 9 6 0 -2.091686 -0.771643 -0.569359 10 1 0 -2.174485 -1.163072 -1.598037 11 1 0 -2.968766 -1.159167 -0.022144 12 6 0 -2.091322 0.772208 -0.569405 13 1 0 -2.968494 1.160168 -0.022655 14 1 0 -2.173456 1.163577 -1.598165 15 6 0 2.321230 -0.000487 0.313920 16 1 0 2.173515 -0.000959 1.402889 17 1 0 3.365153 -0.000496 -0.029450 18 8 0 1.681166 1.155112 -0.258401 19 8 0 1.680837 -1.155367 -0.259477 20 6 0 0.387312 0.779490 -0.784107 21 1 0 0.374089 1.233907 -1.792757 22 6 0 0.386976 -0.779000 -0.784579 23 1 0 0.373318 -1.232768 -1.793516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340989 0.000000 3 C 2.403109 1.514037 0.000000 4 C 1.514032 2.403061 2.596975 0.000000 5 H 1.078735 2.163189 3.442471 2.245431 0.000000 6 H 2.163183 1.078738 2.245410 3.442429 2.621723 7 H 3.350861 2.186091 1.107125 3.703412 4.317381 8 H 2.186103 3.350837 3.703412 1.107123 2.455874 9 C 2.505990 2.889685 2.536138 1.556380 3.344395 10 H 3.465052 3.889371 3.295301 2.194354 4.265839 11 H 2.811977 3.319155 3.288408 2.188892 3.406272 12 C 2.889802 2.506127 1.556400 2.536018 3.903041 13 H 3.319791 2.812504 2.188891 3.288674 4.205776 14 H 3.889269 3.465113 2.194339 3.294815 4.929279 15 C 3.241508 3.241593 3.375986 3.375826 3.707469 16 H 2.886505 2.886733 3.486985 3.486624 3.120574 17 H 4.321502 4.321558 4.352759 4.352654 4.715231 18 O 3.415489 2.926987 2.498113 3.498671 4.187071 19 O 2.927285 3.415749 3.498706 2.498111 3.387775 20 C 2.865140 2.473602 1.557711 2.544486 3.850992 21 H 3.906866 3.457607 2.219517 3.366511 4.919531 22 C 2.473680 2.865067 2.544280 1.557750 3.277888 23 H 3.457647 3.906704 3.366131 2.219502 4.211294 6 7 8 9 10 6 H 0.000000 7 H 2.455818 0.000000 8 H 4.317370 4.809263 0.000000 9 C 3.902903 3.508920 2.210780 0.000000 10 H 4.929355 4.207386 2.551473 1.103743 0.000000 11 H 4.205030 4.184389 2.521377 1.104033 1.764748 12 C 3.344594 2.210768 3.508859 1.543850 2.193241 13 H 3.406880 2.521067 4.184805 2.190793 2.917143 14 H 4.266062 2.551674 4.206887 2.193218 2.326650 15 C 3.707588 3.930162 3.929746 4.566036 5.021816 16 H 3.120955 4.013606 4.012898 4.761896 5.409359 17 H 4.715304 4.797619 4.797258 5.537441 5.873639 18 O 3.387334 2.791516 4.347749 4.247762 4.694107 19 O 4.187405 4.347923 2.791306 3.804628 4.081091 20 C 3.277710 2.207058 3.516636 2.932159 3.316448 21 H 4.211094 2.541589 4.280661 3.405726 3.504090 22 C 3.850928 3.516511 2.207055 2.487998 2.714831 23 H 4.919390 4.280336 2.541630 2.790599 2.556241 11 12 13 14 15 11 H 0.000000 12 C 2.190801 0.000000 13 H 2.319335 1.104029 0.000000 14 H 2.917448 1.103749 1.764746 0.000000 15 C 5.425821 4.565954 5.426010 5.021286 0.000000 16 H 5.460331 4.761992 5.460828 5.409124 1.098942 17 H 6.439029 5.537305 6.439120 5.872999 1.098944 18 O 5.199381 3.804603 4.655635 4.080826 1.439668 19 O 4.655657 4.247444 5.199429 4.693097 1.439665 20 C 3.949966 2.487926 3.462103 2.714359 2.356707 21 H 4.476220 2.790700 3.783062 2.555933 3.123007 22 C 3.462201 2.931639 3.949694 3.315319 2.356718 23 H 3.783213 3.404825 4.475467 3.502384 3.123166 16 17 18 19 20 16 H 0.000000 17 H 1.863222 0.000000 18 O 2.082977 2.055155 0.000000 19 O 2.082991 2.055130 2.310480 0.000000 20 C 2.929603 3.169451 1.446208 2.385815 0.000000 21 H 3.869752 3.685033 2.017154 3.125247 1.106365 22 C 2.929519 3.169515 2.385913 1.446188 1.558490 23 H 3.869763 3.685308 3.125543 2.017144 2.251286 21 22 23 21 H 0.000000 22 C 2.251307 0.000000 23 H 2.466675 1.106367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322256 1.1594179 1.0526563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5253879390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113282652832 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002078133 -0.000165246 -0.000248777 2 6 -0.002086051 0.000171908 -0.000242738 3 6 0.003187460 0.000959067 -0.000584978 4 6 0.003197998 -0.000954223 -0.000591245 5 1 -0.000984868 0.000160262 -0.000141868 6 1 -0.000985984 -0.000160062 -0.000141023 7 1 0.000420600 0.000071528 -0.000070709 8 1 0.000420669 -0.000071268 -0.000070861 9 6 0.002524554 -0.000244289 0.001952292 10 1 -0.000175375 -0.000043073 0.000314749 11 1 0.000451423 0.000116593 0.000479167 12 6 0.002510590 0.000253607 0.001960785 13 1 0.000449566 -0.000117510 0.000480435 14 1 -0.000177099 0.000044953 0.000315696 15 6 -0.002365703 -0.000000864 0.000122188 16 1 -0.000283974 0.000000179 -0.000000606 17 1 -0.000179832 0.000000206 0.000068325 18 8 -0.001958061 0.000283118 -0.000242113 19 8 -0.001946259 -0.000294431 -0.000234279 20 6 0.000040697 -0.000206095 -0.001410689 21 1 -0.000017312 -0.000113669 -0.000150989 22 6 0.000050996 0.000196901 -0.001411828 23 1 -0.000015900 0.000112409 -0.000150935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197998 RMS 0.001032456 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 = 0.000000568 at pt 24 Maximum DWI gradient std dev = 0.022166067 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 = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37548 # 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 -0.642752 -0.670812 1.465235 2 6 0 -0.642665 0.670397 1.465499 3 6 0 -0.775969 1.301591 0.095592 4 6 0 -0.776201 -1.301408 0.095070 5 1 0 -0.544474 -1.310280 2.328239 6 1 0 -0.544277 1.309506 2.328759 7 1 0 -0.764400 2.407712 0.141821 8 1 0 -0.764698 -2.407550 0.140805 9 6 0 -2.083142 -0.772416 -0.560693 10 1 0 -2.180650 -1.164688 -1.587142 11 1 0 -2.954252 -1.156208 -0.000850 12 6 0 -2.082835 0.773020 -0.560692 13 1 0 -2.954043 1.157158 -0.001249 14 1 0 -2.179741 1.165305 -1.587200 15 6 0 2.312214 -0.000489 0.316058 16 1 0 2.156383 -0.000949 1.404001 17 1 0 3.358378 -0.000483 -0.020387 18 8 0 1.677330 1.155853 -0.260038 19 8 0 1.677040 -1.156142 -0.261087 20 6 0 0.388423 0.779198 -0.791377 21 1 0 0.374518 1.232363 -1.800599 22 6 0 0.388128 -0.778747 -0.791853 23 1 0 0.373820 -1.231276 -1.801355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.405004 1.514206 0.000000 4 C 1.514204 2.404979 2.602999 0.000000 5 H 1.078588 2.162647 3.443860 2.245177 0.000000 6 H 2.162644 1.078591 2.245168 3.443840 2.619786 7 H 3.353138 2.187511 1.107148 3.709434 4.318825 8 H 2.187521 3.353128 3.709434 1.107147 2.457105 9 C 2.487857 2.874394 2.537897 1.554977 3.317036 10 H 3.453412 3.879633 3.299584 2.195679 4.245995 11 H 2.779937 3.290911 3.285573 2.184992 3.354910 12 C 2.874521 2.487985 1.554990 2.537827 3.879770 13 H 3.291522 2.780424 2.185005 3.285852 4.161825 14 H 3.879564 3.453477 2.195663 3.299186 4.912563 15 C 3.240643 3.240774 3.358704 3.358502 3.731634 16 H 2.878823 2.879090 3.465145 3.464758 3.140572 17 H 4.320354 4.320450 4.336090 4.335953 4.739606 18 O 3.419949 2.931813 2.483222 3.490566 4.209204 19 O 2.932093 3.420289 3.490691 2.483212 3.415186 20 C 2.873700 2.483641 1.554161 2.543828 3.868878 21 H 3.914407 3.466679 2.218998 3.367151 4.935269 22 C 2.483709 2.873707 2.543714 1.554178 3.299583 23 H 3.466721 3.914325 3.366873 2.218985 4.231200 6 7 8 9 10 6 H 0.000000 7 H 2.457073 0.000000 8 H 4.318823 4.815263 0.000000 9 C 3.879619 3.513663 2.214511 0.000000 10 H 4.912600 4.213921 2.556449 1.103169 0.000000 11 H 4.161106 4.185371 2.525880 1.104333 1.764894 12 C 3.317214 2.214501 3.513632 1.545436 2.194967 13 H 3.355462 2.525647 4.185757 2.189681 2.916190 14 H 4.246207 2.556615 4.213507 2.194951 2.329993 15 C 3.731835 3.910927 3.910505 4.547936 5.016310 16 H 3.141024 3.990704 3.990001 4.735901 5.395469 17 H 4.739755 4.777344 4.776998 5.522496 5.872898 18 O 3.414823 2.773209 4.338435 4.236717 4.693627 19 O 4.209629 4.338666 2.773017 3.791567 4.079248 20 C 3.299456 2.202707 3.514828 2.927346 3.318444 21 H 4.231044 2.539995 4.279700 3.405378 3.510029 22 C 3.868901 3.514767 2.202694 2.482066 2.716626 23 H 4.935212 4.279453 2.540046 2.790423 2.564301 11 12 13 14 15 11 H 0.000000 12 C 2.189682 0.000000 13 H 2.313366 1.104329 0.000000 14 H 2.916469 1.103176 1.764894 0.000000 15 C 5.401091 4.547908 5.401324 5.015887 0.000000 16 H 5.424649 4.736034 5.425163 5.395313 1.099047 17 H 6.417584 5.522412 6.417723 5.872369 1.098933 18 O 5.183084 3.791543 4.638599 4.079025 1.439476 19 O 4.638597 4.236518 5.183223 4.692808 1.439471 20 C 3.942614 2.482009 3.455320 2.716224 2.352722 21 H 4.474938 2.790510 3.784526 2.564035 3.123272 22 C 3.455382 2.926956 3.942447 3.317508 2.352714 23 H 3.784642 3.404644 4.474335 3.508580 3.123403 16 17 18 19 20 16 H 0.000000 17 H 1.863780 0.000000 18 O 2.082476 2.054377 0.000000 19 O 2.082489 2.054357 2.311995 0.000000 20 C 2.924722 3.165906 1.444117 2.384802 0.000000 21 H 3.868535 3.686798 2.019034 3.125958 1.106381 22 C 2.924632 3.165950 2.384858 1.444103 1.557945 23 H 3.868533 3.687043 3.126209 2.019022 2.249950 21 22 23 21 H 0.000000 22 C 2.249959 0.000000 23 H 2.463639 1.106383 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299552 1.1649402 1.0565964 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7812557669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000579 0.000001 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113822594137 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001119866 -0.000104908 0.000068206 2 6 -0.001124607 0.000108466 0.000070406 3 6 0.001176175 0.000244883 -0.000119624 4 6 0.001179433 -0.000243072 -0.000121284 5 1 -0.000393667 0.000115716 -0.000148375 6 1 -0.000394712 -0.000115830 -0.000148600 7 1 0.000162614 0.000002307 -0.000011260 8 1 0.000162326 -0.000002354 -0.000011158 9 6 0.000757062 -0.000105240 0.001063544 10 1 -0.000052316 0.000009074 0.000152324 11 1 0.000148772 0.000026986 0.000167179 12 6 0.000749808 0.000110641 0.001071443 13 1 0.000148752 -0.000027845 0.000168746 14 1 -0.000053985 -0.000007867 0.000153859 15 6 -0.001091305 -0.000000099 0.000533867 16 1 -0.000227532 0.000000144 0.000009833 17 1 -0.000065342 0.000000136 0.000173265 18 8 -0.000220096 0.000041604 -0.000504502 19 8 -0.000213720 -0.000046973 -0.000499204 20 6 0.000222148 -0.000020953 -0.000961890 21 1 0.000010950 0.000005479 -0.000072342 22 6 0.000227369 0.000015772 -0.000962128 23 1 0.000011740 -0.000006067 -0.000072304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179433 RMS 0.000444425 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032279753 at pt 49 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 = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63054 # 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 -0.650878 -0.670848 1.465401 2 6 0 -0.650817 0.670457 1.465678 3 6 0 -0.768145 1.302487 0.094554 4 6 0 -0.768366 -1.302295 0.094021 5 1 0 -0.574150 -1.309910 2.330622 6 1 0 -0.574024 1.309154 2.331165 7 1 0 -0.751947 2.408558 0.140504 8 1 0 -0.752301 -2.408387 0.139506 9 6 0 -2.079220 -0.772874 -0.552275 10 1 0 -2.186679 -1.164929 -1.577454 11 1 0 -2.945590 -1.155476 0.015939 12 6 0 -2.078984 0.773525 -0.552161 13 1 0 -2.945402 1.156311 0.015855 14 1 0 -2.186032 1.165752 -1.577322 15 6 0 2.300740 -0.000484 0.326261 16 1 0 2.117686 -0.000916 1.410303 17 1 0 3.354812 -0.000475 0.015336 18 8 0 1.679620 1.154766 -0.267445 19 8 0 1.679367 -1.155081 -0.268436 20 6 0 0.390494 0.779183 -0.797858 21 1 0 0.374572 1.233226 -1.806533 22 6 0 0.390240 -0.778789 -0.798321 23 1 0 0.373960 -1.232225 -1.807265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341305 0.000000 3 C 2.405624 1.514335 0.000000 4 C 1.514336 2.405621 2.604782 0.000000 5 H 1.078376 2.162373 3.444162 2.245031 0.000000 6 H 2.162374 1.078378 2.245029 3.444161 2.619064 7 H 3.353850 2.187992 1.107144 3.711181 4.319171 8 H 2.187996 3.353850 3.711180 1.107144 2.457515 9 C 2.474185 2.862810 2.538588 1.554453 3.296171 10 H 3.444092 3.871455 3.300907 2.196431 4.230169 11 H 2.757084 3.271355 3.284666 2.183566 3.317429 12 C 2.862911 2.474259 1.554458 2.538563 3.862081 13 H 3.271778 2.757383 2.183576 3.284865 4.130765 14 H 3.871429 3.444133 2.196422 3.300669 4.898887 15 C 3.234049 3.234211 3.342077 3.341864 3.741263 16 H 2.848998 2.849283 3.429005 3.428626 3.131523 17 H 4.312498 4.312621 4.324669 4.324525 4.744672 18 O 3.430283 2.944352 2.478794 3.487182 4.231319 19 O 2.944608 3.430670 3.487366 2.478799 3.443460 20 C 2.882601 2.493941 1.553284 2.543807 3.883585 21 H 3.922066 3.474982 2.219174 3.368572 4.948097 22 C 2.493997 2.882674 2.543776 1.553287 3.316991 23 H 3.475023 3.922056 3.368395 2.219168 4.245828 6 7 8 9 10 6 H 0.000000 7 H 2.457507 0.000000 8 H 4.319174 4.816945 0.000000 9 C 3.861954 3.516122 2.216794 0.000000 10 H 4.898882 4.216592 2.559605 1.102835 0.000000 11 H 4.130254 4.186876 2.528947 1.104468 1.764918 12 C 3.296266 2.216787 3.516114 1.546400 2.195548 13 H 3.317747 2.528815 4.187129 2.189703 2.915896 14 H 4.230296 2.559706 4.216343 2.195541 2.330680 15 C 3.741531 3.893185 3.892805 4.533482 5.011685 16 H 3.132024 3.956355 3.955713 4.696983 5.367417 17 H 4.744886 4.762833 4.762545 5.517924 5.882266 18 O 3.443184 2.766033 4.333117 4.233888 4.695250 19 O 4.231802 4.333364 2.765900 3.788618 4.081659 20 C 3.316918 2.200126 3.513579 2.927231 3.321018 21 H 4.245720 2.537992 4.279983 3.408621 3.516195 22 C 3.883683 3.513569 2.200116 2.481695 2.719681 23 H 4.948119 4.279810 2.538058 2.793581 2.571811 11 12 13 14 15 11 H 0.000000 12 C 2.189701 0.000000 13 H 2.311787 1.104466 0.000000 14 H 2.916077 1.102840 1.764921 0.000000 15 C 5.380918 4.533508 5.381127 5.011473 0.000000 16 H 5.377176 4.697133 5.377593 5.367402 1.099388 17 H 6.405396 5.517905 6.405532 5.881972 1.098974 18 O 5.177847 3.788603 4.633691 4.081564 1.439750 19 O 4.633692 4.233820 5.178015 4.694759 1.439744 20 C 3.941399 2.481677 3.454352 2.719464 2.349588 21 H 4.477810 2.793691 3.788039 2.571728 3.127455 22 C 3.454371 2.927003 3.941320 3.320431 2.349564 23 H 3.788057 3.408116 4.477391 3.515214 3.127555 16 17 18 19 20 16 H 0.000000 17 H 1.864514 0.000000 18 O 2.083828 2.054462 0.000000 19 O 2.083839 2.054448 2.309847 0.000000 20 C 2.909935 3.171172 1.443692 2.383875 0.000000 21 H 3.861293 3.704464 2.019431 3.126059 1.106270 22 C 2.909841 3.171198 2.383897 1.443684 1.557973 23 H 3.861275 3.704667 3.126263 2.019414 2.250542 21 22 23 21 H 0.000000 22 C 2.250542 0.000000 23 H 2.465451 1.106271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281782 1.1669097 1.0586780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8808472091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000821 0.000001 0.001004 Rot= 1.000000 -0.000001 0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114009082310 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103190 -0.000051436 0.000076446 2 6 -0.000102698 0.000051835 0.000076989 3 6 0.000131291 -0.000002069 0.000036769 4 6 0.000131187 0.000002215 0.000036699 5 1 -0.000051140 0.000052440 -0.000090847 6 1 -0.000051157 -0.000052679 -0.000091216 7 1 0.000015915 -0.000010232 0.000003714 8 1 0.000015729 0.000010023 0.000003746 9 6 0.000030365 -0.000019612 0.000175668 10 1 -0.000009385 0.000005787 0.000040750 11 1 0.000026251 0.000004699 0.000015452 12 6 0.000027783 0.000021718 0.000180411 13 1 0.000027074 -0.000005406 0.000016072 14 1 -0.000010167 -0.000005437 0.000042354 15 6 -0.000455732 0.000000621 0.000504884 16 1 -0.000120582 0.000000214 -0.000160635 17 1 -0.000189325 0.000000067 0.000186957 18 8 0.000302000 -0.000197218 -0.000394435 19 8 0.000302875 0.000196621 -0.000390325 20 6 0.000048121 0.000005901 -0.000127510 21 1 -0.000007437 0.000000303 -0.000007665 22 6 0.000049393 -0.000007757 -0.000126704 23 1 -0.000007171 -0.000000597 -0.000007574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504884 RMS 0.000140119 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 = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.088603846 at pt 39 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 = 0.24022 NET REACTION COORDINATE UP TO THIS POINT = 4.87076 # 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 -0.649323 -0.670899 1.465430 2 6 0 -0.649212 0.670457 1.465726 3 6 0 -0.765340 1.302463 0.094477 4 6 0 -0.765601 -1.302288 0.093908 5 1 0 -0.575930 -1.309985 2.330686 6 1 0 -0.575711 1.309151 2.331262 7 1 0 -0.748492 2.408516 0.140467 8 1 0 -0.748958 -2.408363 0.139418 9 6 0 -2.078508 -0.772921 -0.548393 10 1 0 -2.189309 -1.164846 -1.573174 11 1 0 -2.943015 -1.155529 0.022617 12 6 0 -2.078317 0.773630 -0.548121 13 1 0 -2.942784 1.156249 0.022943 14 1 0 -2.188929 1.165938 -1.572777 15 6 0 2.284958 -0.000439 0.343082 16 1 0 2.063539 -0.000783 1.420273 17 1 0 3.349224 -0.000468 0.069366 18 8 0 1.683443 1.152162 -0.276665 19 8 0 1.683186 -1.152465 -0.277468 20 6 0 0.390773 0.779489 -0.801407 21 1 0 0.372478 1.234010 -1.809660 22 6 0 0.390553 -0.779151 -0.801829 23 1 0 0.372007 -1.233123 -1.810325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341356 0.000000 3 C 2.405645 1.514345 0.000000 4 C 1.514346 2.405650 2.604751 0.000000 5 H 1.078187 2.162332 3.444037 2.244819 0.000000 6 H 2.162333 1.078187 2.244819 3.444042 2.619137 7 H 3.353827 2.187925 1.107137 3.711135 4.319038 8 H 2.187925 3.353830 3.711135 1.107136 2.457240 9 C 2.471530 2.860577 2.538683 1.554510 3.291698 10 H 3.442187 3.869773 3.300964 2.196587 4.226604 11 H 2.752744 3.267770 3.284686 2.183518 3.309703 12 C 2.860607 2.471551 1.554512 2.538672 3.858257 13 H 3.267905 2.752833 2.183520 3.284748 4.124317 14 H 3.869762 3.442198 2.196585 3.300885 4.895813 15 C 3.212349 3.212443 3.326211 3.326081 3.721581 16 H 2.794765 2.794932 3.385075 3.384847 3.083773 17 H 4.287989 4.288060 4.316005 4.315916 4.715425 18 O 3.435148 2.951143 2.481305 3.487043 4.238539 19 O 2.951304 3.435382 3.487161 2.481315 3.454111 20 C 2.885129 2.496667 1.553289 2.544127 3.887213 21 H 3.924152 3.477009 2.219246 3.369214 4.951147 22 C 2.496702 2.885183 2.544125 1.553290 3.320922 23 H 3.477036 3.924158 3.369128 2.219243 4.248819 6 7 8 9 10 6 H 0.000000 7 H 2.457243 0.000000 8 H 4.319041 4.816879 0.000000 9 C 3.858217 3.516391 2.217083 0.000000 10 H 4.895813 4.216803 2.560062 1.102750 0.000000 11 H 4.124151 4.187151 2.529254 1.104452 1.764853 12 C 3.291726 2.217079 3.516388 1.546551 2.195618 13 H 3.309797 2.529209 4.187231 2.189771 2.915955 14 H 4.226643 2.560090 4.216724 2.195616 2.330784 15 C 3.721736 3.878910 3.878689 4.520099 5.004693 16 H 3.084067 3.917926 3.917546 4.650633 5.329398 17 H 4.715548 4.753898 4.753732 5.517117 5.893138 18 O 3.453941 2.768887 4.332094 4.234626 4.695495 19 O 4.238826 4.332241 2.768826 3.790487 4.083531 20 C 3.320881 2.199722 3.513764 2.927685 3.321579 21 H 4.248758 2.537525 4.280585 3.409677 3.517555 22 C 3.887279 3.513768 2.199719 2.482041 2.720188 23 H 4.951169 4.280495 2.537568 2.794509 2.573178 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.311779 1.104453 0.000000 14 H 2.916014 1.102751 1.764855 0.000000 15 C 5.363641 4.520133 5.363740 5.004660 0.000000 16 H 5.324703 4.650727 5.324896 5.329453 1.099712 17 H 6.397549 5.517130 6.397619 5.893071 1.098900 18 O 5.178718 3.790490 4.635921 4.083548 1.440276 19 O 4.635925 4.234619 5.178804 4.695326 1.440269 20 C 3.941758 2.482054 3.454577 2.720150 2.346504 21 H 4.478798 2.794607 3.788858 2.573238 3.133008 22 C 3.454569 2.927595 3.941720 3.321364 2.346484 23 H 3.788808 3.409443 4.478594 3.517145 3.133059 16 17 18 19 20 16 H 0.000000 17 H 1.864923 0.000000 18 O 2.086469 2.055023 0.000000 19 O 2.086471 2.055012 2.304627 0.000000 20 C 2.888396 3.181040 1.444034 2.382706 0.000000 21 H 3.849268 3.730374 2.018762 3.124232 1.106118 22 C 2.888334 3.181048 2.382715 1.444028 1.558640 23 H 3.849248 3.730483 3.124350 2.018749 2.251416 21 22 23 21 H 0.000000 22 C 2.251414 0.000000 23 H 2.467132 1.106119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267683 1.1685233 1.0611628 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9889157787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000696 0.000001 0.000951 Rot= 1.000000 -0.000002 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056329772 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.61D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014830 -0.000008515 -0.000003260 2 6 0.000015316 0.000007545 -0.000003044 3 6 0.000013965 0.000001254 -0.000009515 4 6 0.000013545 -0.000001515 -0.000009831 5 1 0.000001672 0.000000702 -0.000002473 6 1 0.000001759 -0.000000757 -0.000002377 7 1 0.000000620 -0.000000646 -0.000000529 8 1 0.000000524 0.000000576 -0.000000596 9 6 -0.000000810 -0.000001165 0.000020680 10 1 -0.000000883 0.000000873 0.000004736 11 1 0.000003356 0.000000653 0.000001530 12 6 -0.000000933 0.000002057 0.000021705 13 1 0.000003755 -0.000000819 0.000001516 14 1 -0.000000923 -0.000000818 0.000005266 15 6 -0.000046733 0.000001725 0.000032032 16 1 0.000057321 0.000000401 -0.000373149 17 1 -0.000384540 0.000000289 0.000094118 18 8 0.000125931 -0.000215736 0.000146401 19 8 0.000125206 0.000214125 0.000148548 20 6 0.000032590 0.000007503 -0.000035308 21 1 -0.000004146 -0.000003751 -0.000000802 22 6 0.000032553 -0.000007589 -0.000034801 23 1 -0.000003975 0.000003606 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384540 RMS 0.000083130 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 = 0.000000805 at pt 23 Maximum DWI gradient std dev = 0.432181466 at pt 139 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 = 0.25101 NET REACTION COORDINATE UP TO THIS POINT = 5.12178 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000310 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 -0.639638 -0.709857 1.445175 2 6 0 -0.639504 0.709354 1.445383 3 6 0 -1.040466 1.360557 0.299659 4 6 0 -1.041058 -1.360658 0.299441 5 1 0 -0.165854 -1.247240 2.261604 6 1 0 -0.165783 1.246434 2.262040 7 1 0 -0.875199 2.431126 0.185194 8 1 0 -0.875750 -2.431131 0.184368 9 6 0 -2.118384 -0.770943 -0.578291 10 1 0 -2.053189 -1.157328 -1.611902 11 1 0 -3.094241 -1.135412 -0.189313 12 6 0 -2.117890 0.771404 -0.578408 13 1 0 -3.093677 1.136598 -0.189965 14 1 0 -2.052004 1.157558 -1.612060 15 6 0 2.366843 -0.000488 0.324666 16 1 0 2.199462 -0.000995 1.409667 17 1 0 3.412494 -0.000548 -0.007329 18 8 0 1.711700 1.164546 -0.246795 19 8 0 1.711237 -1.164767 -0.247902 20 6 0 0.597511 0.693073 -0.971137 21 1 0 0.243577 1.421820 -1.674784 22 6 0 0.597365 -0.692193 -0.971842 23 1 0 0.242368 -1.420346 -1.675498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419211 0.000000 3 C 2.399892 1.377505 0.000000 4 C 1.377457 2.399871 2.721215 0.000000 5 H 1.086190 2.172284 3.378576 2.151495 0.000000 6 H 2.172298 1.086183 2.151518 3.378584 2.493674 7 H 3.392464 2.146655 1.089282 3.797129 4.283110 8 H 2.146665 3.392435 3.797014 1.089257 2.494085 9 C 2.506958 2.910949 2.544798 1.509572 3.479114 10 H 3.397658 3.850974 3.319550 2.172322 4.309776 11 H 2.979551 3.478668 3.269089 2.122540 3.820334 12 C 2.911057 2.507032 1.509618 2.544774 3.993875 13 H 3.479279 2.979911 2.122631 3.269411 4.501669 14 H 3.850806 3.397647 2.172346 3.319226 4.934156 15 C 3.285982 3.286032 3.669172 3.669400 3.423547 16 H 2.926472 2.926704 3.685522 3.685412 2.806001 17 H 4.362644 4.362685 4.666444 4.666705 4.416658 18 O 3.450354 2.932376 2.812731 3.775276 3.953984 19 O 2.932587 3.450438 3.774778 2.813021 3.134947 20 C 3.055702 2.714782 2.177941 2.918405 3.846837 21 H 3.880497 3.320072 2.356044 3.645550 4.773538 22 C 2.715228 3.055676 2.917702 2.178862 3.368346 23 H 3.319839 3.879848 3.644218 2.356084 3.961992 6 7 8 9 10 6 H 0.000000 7 H 2.494004 0.000000 8 H 4.283136 4.862257 0.000000 9 C 3.993738 3.518759 2.209527 0.000000 10 H 4.934349 4.182608 2.497103 1.105394 0.000000 11 H 4.500910 4.217179 2.596195 1.111952 1.762960 12 C 3.479155 2.209535 3.518660 1.542347 2.189132 13 H 3.820596 2.595802 4.217584 2.177316 2.892510 14 H 4.309800 2.497392 4.182035 2.189111 2.314886 15 C 3.423802 4.055002 4.054888 4.639634 4.962385 16 H 2.806599 4.107078 4.106561 4.815454 5.343410 17 H 4.416907 4.932993 4.932901 5.613388 5.812614 18 O 3.134629 2.912540 4.450808 4.304133 4.629148 19 O 3.954352 4.450581 2.912565 3.863968 4.003929 20 C 3.367827 2.554761 3.642298 3.110266 3.295568 21 H 3.961933 2.393716 4.422055 3.404316 3.454141 22 C 3.846903 3.641744 2.555542 2.745247 2.766128 23 H 4.773102 4.420969 2.393945 2.683047 2.311451 11 12 13 14 15 11 H 0.000000 12 C 2.177293 0.000000 13 H 2.272010 1.111941 0.000000 14 H 2.892781 1.105393 1.762917 0.000000 15 C 5.601399 4.639417 5.601347 4.961672 0.000000 16 H 5.645080 4.815451 5.645375 5.343037 1.097836 17 H 6.607468 5.613127 6.607323 5.811808 1.097090 18 O 5.328244 3.863974 4.805794 4.003682 1.453645 19 O 4.805924 4.303510 5.327929 4.627753 1.453685 20 C 4.193285 2.744772 3.798922 2.765222 2.300146 21 H 4.459494 2.683581 3.663782 2.311592 3.244845 22 C 3.799572 3.109584 4.192803 3.294027 2.300097 23 H 3.663726 3.402674 4.458022 3.451631 3.245004 16 17 18 19 20 16 H 0.000000 17 H 1.865295 0.000000 18 O 2.083330 2.075449 0.000000 19 O 2.083330 2.075465 2.329313 0.000000 20 C 2.952323 3.055187 1.410098 2.283642 0.000000 21 H 3.919659 3.852995 2.064153 3.298552 1.073061 22 C 2.952297 3.055096 2.283619 1.410009 1.385266 23 H 3.919569 3.853350 3.298756 2.064201 2.255834 21 22 23 21 H 0.000000 22 C 2.255736 0.000000 23 H 2.842166 1.073015 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490904 1.0784044 0.9917732 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9775839242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= 0.005472 -0.000003 -0.004293 Rot= 1.000000 0.000003 -0.000503 0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710570915749E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 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 -0.000531886 -0.002513982 -0.000908416 2 6 -0.000534885 0.002518959 -0.000914755 3 6 -0.008171136 0.003143565 0.006999841 4 6 -0.008151488 -0.003143485 0.006984170 5 1 0.000529579 0.000160040 -0.000255827 6 1 0.000529751 -0.000160603 -0.000255721 7 1 -0.000200672 0.000068372 0.000079645 8 1 -0.000204215 -0.000073027 0.000084354 9 6 0.000324423 0.000041695 0.000159593 10 1 0.000268147 -0.000023218 0.000063112 11 1 -0.000123037 0.000064730 -0.000238520 12 6 0.000335051 -0.000037344 0.000159471 13 1 -0.000120184 -0.000066927 -0.000232148 14 1 0.000268431 0.000025846 0.000061445 15 6 0.000645756 -0.000003436 0.000357982 16 1 0.000017208 0.000000143 0.000019765 17 1 0.000044148 0.000000044 0.000030767 18 8 0.000223401 0.000323143 0.000617069 19 8 0.000234639 -0.000323297 0.000621363 20 6 0.007940039 -0.002496854 -0.007709841 21 1 -0.000621980 0.000106765 0.000985663 22 6 0.007905805 0.002497836 -0.007679274 23 1 -0.000606897 -0.000108964 0.000970261 ------------------------------------------------------------------- Cartesian Forces: Max 0.008171136 RMS 0.002765800 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 = 0.000020756 at pt 23 Maximum DWI gradient std dev = 0.033182247 at pt 20 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.25780 # 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 -0.640685 -0.714355 1.443236 2 6 0 -0.640551 0.713857 1.443441 3 6 0 -1.053747 1.365391 0.311707 4 6 0 -1.054307 -1.365489 0.311463 5 1 0 -0.155382 -1.244782 2.257476 6 1 0 -0.155304 1.243973 2.257912 7 1 0 -0.879872 2.433323 0.187364 8 1 0 -0.880476 -2.433350 0.186591 9 6 0 -2.118020 -0.770891 -0.578005 10 1 0 -2.047905 -1.157565 -1.610993 11 1 0 -3.097090 -1.134178 -0.194371 12 6 0 -2.117518 0.771357 -0.578116 13 1 0 -3.096503 1.135340 -0.194944 14 1 0 -2.046735 1.157828 -1.611136 15 6 0 2.367878 -0.000493 0.325231 16 1 0 2.199815 -0.000989 1.410091 17 1 0 3.413503 -0.000545 -0.006685 18 8 0 1.712095 1.164979 -0.246033 19 8 0 1.711646 -1.165200 -0.247134 20 6 0 0.610738 0.687998 -0.983596 21 1 0 0.230853 1.427751 -1.660238 22 6 0 0.610542 -0.687129 -0.984259 23 1 0 0.229871 -1.426237 -1.661115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428212 0.000000 3 C 2.403398 1.369689 0.000000 4 C 1.369660 2.403383 2.730881 0.000000 5 H 1.086213 2.175847 3.377289 2.146998 0.000000 6 H 2.175854 1.086209 2.147010 3.377301 2.488755 7 H 3.397396 2.142793 1.089115 3.804840 4.282371 8 H 2.142802 3.397374 3.804749 1.089099 2.495399 9 C 2.504222 2.910950 2.547149 1.508703 3.480872 10 H 3.391905 3.848692 3.324219 2.174007 4.307470 11 H 2.981935 3.483138 3.267907 2.117153 3.831114 12 C 2.911055 2.504282 1.508731 2.547132 3.994418 13 H 3.483683 2.982222 2.117185 3.268205 4.508829 14 H 3.848537 3.391888 2.174037 3.323919 4.931117 15 C 3.288006 3.288059 3.684201 3.684393 3.413014 16 H 2.928895 2.929129 3.695823 3.695694 2.795001 17 H 4.364428 4.364469 4.682251 4.682480 4.405847 18 O 3.452694 2.931344 2.828626 3.790390 3.944867 19 O 2.931564 3.452786 3.789934 2.828894 3.124931 20 C 3.069555 2.730733 2.215216 2.943869 3.850600 21 H 3.870368 3.301789 2.354285 3.652593 4.758160 22 C 2.731125 3.069483 2.943166 2.216031 3.377345 23 H 3.301763 3.869871 3.651423 2.354542 3.941662 6 7 8 9 10 6 H 0.000000 7 H 2.495339 0.000000 8 H 4.282400 4.866673 0.000000 9 C 3.994290 3.519345 2.209048 0.000000 10 H 4.931303 4.182447 2.494359 1.105214 0.000000 11 H 4.508148 4.217682 2.597375 1.112534 1.762996 12 C 3.480905 2.209040 3.519261 1.542248 2.189160 13 H 3.831312 2.596993 4.218044 2.176668 2.891741 14 H 4.307489 2.494606 4.181931 2.189155 2.315394 15 C 3.413268 4.060830 4.060765 4.640326 4.958520 16 H 2.795589 4.111618 4.111147 4.815493 5.339264 17 H 4.406088 4.939072 4.939043 5.614052 5.808569 18 O 3.124606 2.918017 4.456070 4.304367 4.625465 19 O 3.945234 4.455797 2.918119 3.864103 3.999299 20 C 3.376878 2.576669 3.651831 3.120734 3.296682 21 H 3.941420 2.378764 4.421983 3.394475 3.446596 22 C 3.850630 3.651199 2.577463 2.759911 2.771542 23 H 4.757852 4.420928 2.379320 2.667432 2.294114 11 12 13 14 15 11 H 0.000000 12 C 2.176669 0.000000 13 H 2.269519 1.112528 0.000000 14 H 2.892017 1.105215 1.762986 0.000000 15 C 5.605453 4.640103 5.605368 4.957826 0.000000 16 H 5.649391 4.815480 5.649634 5.338901 1.097801 17 H 6.611215 5.613782 6.611040 5.807779 1.097042 18 O 5.330765 3.864085 4.808961 3.999046 1.454207 19 O 4.809126 4.303754 5.330432 4.624110 1.454230 20 C 4.206090 2.759482 3.816507 2.770688 2.296647 21 H 4.448310 2.667712 3.647450 2.294053 3.247898 22 C 3.817108 3.120007 4.205543 3.295142 2.296620 23 H 3.647644 3.393013 4.447032 3.444245 3.247983 16 17 18 19 20 16 H 0.000000 17 H 1.865555 0.000000 18 O 2.083290 2.076179 0.000000 19 O 2.083289 2.076187 2.330180 0.000000 20 C 2.954591 3.046955 1.408722 2.277876 0.000000 21 H 3.917273 3.860508 2.064728 3.303484 1.072097 22 C 2.954571 3.046906 2.277872 1.408665 1.375127 23 H 3.917183 3.860732 3.303611 2.064738 2.252572 21 22 23 21 H 0.000000 22 C 2.252516 0.000000 23 H 2.853989 1.072066 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431752 1.0746867 0.9887184 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7327816505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000084 0.000000 0.000200 Rot= 1.000000 -0.000001 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942866252819E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-09 NDo= 72 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 -0.000810152 -0.003502869 -0.001261675 2 6 -0.000810216 0.003504628 -0.001259646 3 6 -0.012851679 0.004899878 0.010923815 4 6 -0.012829346 -0.004895403 0.010906987 5 1 0.000812476 0.000217638 -0.000355862 6 1 0.000812578 -0.000217746 -0.000355709 7 1 -0.000467231 0.000197309 0.000240191 8 1 -0.000468589 -0.000197912 0.000241046 9 6 0.000217432 0.000014000 0.000390921 10 1 0.000463369 -0.000023447 0.000098247 11 1 -0.000251060 0.000118204 -0.000452703 12 6 0.000216375 -0.000012888 0.000396705 13 1 -0.000251347 -0.000118685 -0.000451560 14 1 0.000462927 0.000024315 0.000099330 15 6 0.001066123 -0.000002641 0.000587152 16 1 0.000032780 0.000000404 0.000033382 17 1 0.000083834 -0.000000011 0.000056837 18 8 0.000644778 0.000534820 0.000982558 19 8 0.000651764 -0.000537571 0.000989013 20 6 0.012481797 -0.003637006 -0.012138235 21 1 -0.000833854 0.000271104 0.001225248 22 6 0.012457345 0.003636469 -0.012114751 23 1 -0.000830104 -0.000272592 0.001218710 ------------------------------------------------------------------- Cartesian Forces: Max 0.012851679 RMS 0.004323332 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 = 0.000015850 at pt 45 Maximum DWI gradient std dev = 0.019054476 at pt 24 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.51557 # 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 -0.641567 -0.718018 1.441897 2 6 0 -0.641434 0.717522 1.442104 3 6 0 -1.067417 1.370534 0.323389 4 6 0 -1.067955 -1.370628 0.323128 5 1 0 -0.145137 -1.242367 2.253449 6 1 0 -0.145058 1.241557 2.253889 7 1 0 -0.886824 2.436263 0.191206 8 1 0 -0.887440 -2.436294 0.190441 9 6 0 -2.117964 -0.770893 -0.577511 10 1 0 -2.041743 -1.157747 -1.609878 11 1 0 -3.100787 -1.132677 -0.200620 12 6 0 -2.117464 0.771360 -0.577617 13 1 0 -3.100204 1.133833 -0.201185 14 1 0 -2.040576 1.158018 -1.610009 15 6 0 2.369035 -0.000495 0.325864 16 1 0 2.200268 -0.000984 1.410564 17 1 0 3.414668 -0.000546 -0.005919 18 8 0 1.712743 1.165417 -0.245241 19 8 0 1.712297 -1.165641 -0.246336 20 6 0 0.624111 0.684033 -0.996484 21 1 0 0.220486 1.432932 -1.647561 22 6 0 0.623891 -0.683166 -0.997126 23 1 0 0.219548 -1.431407 -1.648480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435539 0.000000 3 C 2.407168 1.363602 0.000000 4 C 1.363580 2.407156 2.741163 0.000000 5 H 1.086279 2.178476 3.376831 2.143405 0.000000 6 H 2.178482 1.086277 2.143411 3.376846 2.483924 7 H 3.402038 2.139867 1.088973 3.813480 4.281969 8 H 2.139876 3.402019 3.813398 1.088960 2.496493 9 C 2.502110 2.911077 2.549703 1.507764 3.482625 10 H 3.386323 3.846049 3.328519 2.174878 4.304599 11 H 2.986230 3.488581 3.267299 2.112662 3.843222 12 C 2.911178 2.502166 1.507787 2.549691 3.995011 13 H 3.489121 2.986514 2.112683 3.267609 4.517077 14 H 3.845889 3.386300 2.174909 3.328222 4.927560 15 C 3.289998 3.290055 3.699856 3.700023 3.402777 16 H 2.931065 2.931299 3.706856 3.706713 2.784315 17 H 4.366232 4.366275 4.698659 4.698862 4.395347 18 O 3.454929 2.930851 2.845119 3.806159 3.936063 19 O 2.931071 3.455023 3.805730 2.845366 3.115265 20 C 3.084378 2.747624 2.252691 2.970875 3.855493 21 H 3.861926 3.286449 2.355257 3.661099 4.744342 22 C 2.747987 3.084286 2.970180 2.253446 3.386791 23 H 3.286469 3.861463 3.659976 2.355546 3.923492 6 7 8 9 10 6 H 0.000000 7 H 2.496437 0.000000 8 H 4.282001 4.872556 0.000000 9 C 3.994890 3.520296 2.208506 0.000000 10 H 4.927755 4.182660 2.491635 1.105101 0.000000 11 H 4.516407 4.218115 2.598317 1.113048 1.763012 12 C 3.482657 2.208498 3.520215 1.542253 2.189235 13 H 3.843421 2.597951 4.218471 2.175867 2.890691 14 H 4.304611 2.491873 4.182155 2.189233 2.315765 15 C 3.403033 4.068972 4.068917 4.641418 4.953916 16 H 2.784898 4.117904 4.117447 4.815842 5.334400 17 H 4.395589 4.947699 4.947682 5.615173 5.803810 18 O 3.114943 2.926308 4.463529 4.305115 4.621199 19 O 3.936432 4.463248 2.926426 3.864765 3.994011 20 C 3.386352 2.600738 3.664699 3.132304 3.297754 21 H 3.923208 2.369361 4.424551 3.386769 3.439580 22 C 3.855508 3.664045 2.601518 2.775166 2.776022 23 H 4.744066 4.423502 2.369990 2.654659 2.278116 11 12 13 14 15 11 H 0.000000 12 C 2.175869 0.000000 13 H 2.266510 1.113043 0.000000 14 H 2.890970 1.105102 1.763003 0.000000 15 C 5.610523 4.641197 5.610442 4.953223 0.000000 16 H 5.654894 4.815827 5.655135 5.334032 1.097751 17 H 6.615949 5.614906 6.615777 5.803022 1.097009 18 O 5.334163 3.864743 4.813252 3.993751 1.454727 19 O 4.813414 4.304508 5.333834 4.619854 1.454744 20 C 4.220036 2.774763 3.834755 2.775181 2.293892 21 H 4.439239 2.654895 3.634343 2.278023 3.250443 22 C 3.835324 3.131559 4.219466 3.296205 2.293876 23 H 3.634579 3.385344 4.438003 3.437261 3.250514 16 17 18 19 20 16 H 0.000000 17 H 1.865795 0.000000 18 O 2.083233 2.076847 0.000000 19 O 2.083233 2.076851 2.331058 0.000000 20 C 2.957600 3.039256 1.407557 2.273360 0.000000 21 H 3.915071 3.866865 2.065163 3.307795 1.071290 22 C 2.957585 3.039226 2.273365 1.407514 1.367199 23 H 3.914986 3.867061 3.307901 2.065173 2.250302 21 22 23 21 H 0.000000 22 C 2.250260 0.000000 23 H 2.864339 1.071271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364860 1.0705398 0.9853716 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4403443504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124532887831E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 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 -0.000797762 -0.003333306 -0.000940164 2 6 -0.000798383 0.003334771 -0.000937491 3 6 -0.015289249 0.005903066 0.012431742 4 6 -0.015264478 -0.005898104 0.012412981 5 1 0.000916741 0.000234965 -0.000389280 6 1 0.000916903 -0.000235168 -0.000388960 7 1 -0.000776467 0.000311665 0.000449440 8 1 -0.000777324 -0.000311996 0.000449960 9 6 -0.000155695 -0.000042235 0.000691497 10 1 0.000624045 -0.000011773 0.000128418 11 1 -0.000375362 0.000155850 -0.000651155 12 6 -0.000158691 0.000043035 0.000697994 13 1 -0.000375815 -0.000156417 -0.000650740 14 1 0.000623983 0.000012460 0.000129660 15 6 0.001362936 -0.000002682 0.000749496 16 1 0.000049191 0.000000410 0.000044054 17 1 0.000113992 -0.000000122 0.000077290 18 8 0.001154939 0.000628781 0.001175898 19 8 0.001159469 -0.000632977 0.001182817 20 6 0.014696572 -0.003236498 -0.014506436 21 1 -0.000762473 0.000308050 0.001165855 22 6 0.014672076 0.003235912 -0.014485244 23 1 -0.000759149 -0.000307686 0.001162371 ------------------------------------------------------------------- Cartesian Forces: Max 0.015289249 RMS 0.005053952 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 = 0.000010562 at pt 45 Maximum DWI gradient std dev = 0.010378645 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77336 # 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 -0.642291 -0.720910 1.441099 2 6 0 -0.642158 0.720415 1.441309 3 6 0 -1.081369 1.375849 0.334715 4 6 0 -1.081884 -1.375938 0.334437 5 1 0 -0.135324 -1.240076 2.249597 6 1 0 -0.135243 1.239264 2.250041 7 1 0 -0.896419 2.439979 0.196971 8 1 0 -0.897042 -2.440013 0.196210 9 6 0 -2.118298 -0.770946 -0.576792 10 1 0 -2.034607 -1.157768 -1.608559 11 1 0 -3.105379 -1.131023 -0.208227 12 6 0 -2.117801 0.771413 -0.576892 13 1 0 -3.104802 1.132173 -0.208790 14 1 0 -2.033439 1.158046 -1.608676 15 6 0 2.370313 -0.000498 0.326561 16 1 0 2.200838 -0.000980 1.411088 17 1 0 3.416003 -0.000548 -0.005014 18 8 0 1.713671 1.165848 -0.244440 19 8 0 1.713228 -1.166075 -0.245531 20 6 0 0.637577 0.681116 -1.009712 21 1 0 0.212782 1.437345 -1.637268 22 6 0 0.637336 -0.680249 -1.010336 23 1 0 0.211875 -1.435812 -1.638216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441325 0.000000 3 C 2.411073 1.359062 0.000000 4 C 1.359046 2.411062 2.751787 0.000000 5 H 1.086378 2.180307 3.377105 2.140624 0.000000 6 H 2.180313 1.086377 2.140626 3.377121 2.479340 7 H 3.406413 2.137738 1.088831 3.822894 4.281979 8 H 2.137747 3.406397 3.822821 1.088820 2.497290 9 C 2.500597 2.911336 2.552410 1.506821 3.484357 10 H 3.380800 3.842939 3.332295 2.174974 4.301095 11 H 2.992536 3.495175 3.267385 2.109265 3.856684 12 C 2.911434 2.500651 1.506838 2.552404 3.995666 13 H 3.495713 2.992822 2.109279 3.267707 4.526481 14 H 3.842772 3.380768 2.175005 3.332000 4.923424 15 C 3.291956 3.292015 3.715980 3.716122 3.393058 16 H 2.933016 2.933250 3.718483 3.718327 2.774187 17 H 4.368056 4.368102 4.715532 4.715709 4.385388 18 O 3.457087 2.930886 2.862127 3.822421 3.927782 19 O 2.931103 3.457183 3.822019 2.862352 3.106169 20 C 3.100034 2.765279 2.290177 2.999125 3.861534 21 H 3.855588 3.274530 2.359518 3.671286 4.732598 22 C 2.765616 3.099924 2.998441 2.290877 3.396700 23 H 3.274579 3.855147 3.670201 2.359822 3.908190 6 7 8 9 10 6 H 0.000000 7 H 2.497238 0.000000 8 H 4.282013 4.879992 0.000000 9 C 3.995552 3.521610 2.207891 0.000000 10 H 4.923630 4.183204 2.489055 1.105069 0.000000 11 H 4.525820 4.218500 2.598803 1.113474 1.763008 12 C 3.484389 2.207884 3.521534 1.542359 2.189292 13 H 3.856889 2.598452 4.218855 2.174966 2.889377 14 H 4.301098 2.489283 4.182707 2.189291 2.315815 15 C 3.393316 4.079737 4.079686 4.642981 4.948463 16 H 2.774765 4.126180 4.125733 4.816581 5.328736 17 H 4.385630 4.959229 4.959218 5.616844 5.798247 18 O 3.105850 2.937827 4.473503 4.306462 4.616233 19 O 3.928152 4.473219 2.937953 3.866065 3.988005 20 C 3.396287 2.627323 3.681134 3.144956 3.298587 21 H 3.907880 2.366439 4.430266 3.381581 3.433103 22 C 3.861537 3.680464 2.628087 2.791005 2.779420 23 H 4.732342 4.429219 2.367116 2.645444 2.263818 11 12 13 14 15 11 H 0.000000 12 C 2.174968 0.000000 13 H 2.263196 1.113470 0.000000 14 H 2.889663 1.105070 1.763000 0.000000 15 C 5.616697 4.642763 5.616621 4.947768 0.000000 16 H 5.661724 4.816566 5.661966 5.328361 1.097689 17 H 6.621759 5.616579 6.621592 5.797456 1.097000 18 O 5.338555 3.866043 4.818723 3.987736 1.455191 19 O 4.818879 4.305862 5.338231 4.614891 1.455204 20 C 4.235085 2.790626 3.853612 2.778587 2.291855 21 H 4.432704 2.645653 3.624920 2.263700 3.252531 22 C 3.854153 3.144198 4.234495 3.297026 2.291848 23 H 3.625182 3.380184 4.431495 3.430803 3.252588 16 17 18 19 20 16 H 0.000000 17 H 1.866004 0.000000 18 O 2.083168 2.077435 0.000000 19 O 2.083170 2.077437 2.331923 0.000000 20 C 2.961303 3.032118 1.406622 2.270047 0.000000 21 H 3.913262 3.872004 2.065514 3.311505 1.070588 22 C 2.961290 3.032105 2.270059 1.406591 1.361365 23 H 3.913179 3.872179 3.311591 2.065524 2.248916 21 22 23 21 H 0.000000 22 C 2.248887 0.000000 23 H 2.873157 1.070572 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291476 1.0659694 0.9817442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1012330635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157673355651E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708462 -0.002770642 -0.000530947 2 6 -0.000709562 0.002771656 -0.000527548 3 6 -0.016184427 0.006192369 0.012710326 4 6 -0.016159635 -0.006187068 0.012691812 5 1 0.000908466 0.000226874 -0.000384065 6 1 0.000908657 -0.000227141 -0.000383717 7 1 -0.001065441 0.000400939 0.000656634 8 1 -0.001065816 -0.000401161 0.000656855 9 6 -0.000633103 -0.000098115 0.000969471 10 1 0.000740194 0.000007266 0.000154797 11 1 -0.000468790 0.000170842 -0.000807723 12 6 -0.000637309 0.000098629 0.000976266 13 1 -0.000469398 -0.000171454 -0.000807773 14 1 0.000740380 -0.000006715 0.000156154 15 6 0.001550588 -0.000002614 0.000846577 16 1 0.000061316 0.000000380 0.000051052 17 1 0.000136429 -0.000000216 0.000095863 18 8 0.001634732 0.000631976 0.001208588 19 8 0.001637146 -0.000637171 0.001215771 20 6 0.015447458 -0.002474391 -0.015422107 21 1 -0.000545641 0.000282444 0.000939452 22 6 0.015425468 0.002475520 -0.015402507 23 1 -0.000543250 -0.000282206 0.000936770 ------------------------------------------------------------------- Cartesian Forces: Max 0.016184427 RMS 0.005287513 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 = 0.000006431 at pt 34 Maximum DWI gradient std dev = 0.007224512 at pt 47 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03117 # 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 -0.642903 -0.723172 1.440693 2 6 0 -0.642772 0.722679 1.440906 3 6 0 -1.095461 1.381137 0.345757 4 6 0 -1.095955 -1.381221 0.345463 5 1 0 -0.126121 -1.237950 2.245945 6 1 0 -0.126037 1.237135 2.246393 7 1 0 -0.908652 2.444370 0.204672 8 1 0 -0.909277 -2.444406 0.203912 9 6 0 -2.119045 -0.771039 -0.575860 10 1 0 -2.026567 -1.157596 -1.607019 11 1 0 -3.110731 -1.129360 -0.217087 12 6 0 -2.118552 0.771506 -0.575954 13 1 0 -3.110161 1.130503 -0.217652 14 1 0 -2.025397 1.157879 -1.607122 15 6 0 2.371704 -0.000500 0.327315 16 1 0 2.201495 -0.000976 1.411656 17 1 0 3.417513 -0.000551 -0.003932 18 8 0 1.714876 1.166251 -0.243671 19 8 0 1.714434 -1.166482 -0.244757 20 6 0 0.651075 0.679005 -1.023126 21 1 0 0.207876 1.440981 -1.629621 22 6 0 0.650817 -0.678136 -1.023735 23 1 0 0.206992 -1.439441 -1.630592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445851 0.000000 3 C 2.414914 1.355672 0.000000 4 C 1.355660 2.414905 2.762358 0.000000 5 H 1.086504 2.181532 3.377862 2.138443 0.000000 6 H 2.181538 1.086503 2.138443 3.377879 2.475085 7 H 3.410527 2.136162 1.088700 3.832761 4.282363 8 H 2.136171 3.410514 3.832696 1.088690 2.497753 9 C 2.499554 2.911686 2.555183 1.505945 3.486020 10 H 3.375174 3.839292 3.335484 2.174450 4.296916 11 H 3.000566 3.502828 3.268133 2.106945 3.871204 12 C 2.911781 2.499607 1.505959 2.555181 3.996350 13 H 3.503367 3.000857 2.106955 3.268468 4.536891 14 H 3.839117 3.375133 2.174479 3.335188 4.918676 15 C 3.293892 3.293954 3.732358 3.732477 3.384014 16 H 2.934793 2.935027 3.730456 3.730285 2.764768 17 H 4.369909 4.369957 4.732682 4.732835 4.376122 18 O 3.459209 2.931392 2.879514 3.838941 3.920158 19 O 2.931604 3.459307 3.838564 2.879716 3.097797 20 C 3.116230 2.783416 2.327492 3.028149 3.868537 21 H 3.851521 3.266144 2.367359 3.683172 4.723160 22 C 2.783729 3.116104 3.027474 2.328142 3.407026 23 H 3.266214 3.851098 3.682119 2.367669 3.896037 6 7 8 9 10 6 H 0.000000 7 H 2.497704 0.000000 8 H 4.282398 4.888776 0.000000 9 C 3.996242 3.523227 2.207202 0.000000 10 H 4.918895 4.184031 2.486702 1.105110 0.000000 11 H 4.536234 4.218836 2.598651 1.113801 1.762986 12 C 3.486053 2.207194 3.523156 1.542545 2.189290 13 H 3.871418 2.598316 4.219192 2.174048 2.887891 14 H 4.296908 2.486921 4.183542 2.189291 2.315475 15 C 3.384274 4.093063 4.093011 4.645027 4.942196 16 H 2.765342 4.136368 4.135928 4.817705 5.322281 17 H 4.376366 4.973615 4.973604 5.619094 5.791947 18 O 3.097484 2.952541 4.485906 4.308409 4.610572 19 O 3.920528 4.485623 2.952669 3.868018 3.981322 20 C 3.406636 2.656454 3.700813 3.158518 3.299060 21 H 3.895707 2.370243 4.439156 3.379054 3.427221 22 C 3.868527 3.700131 2.657201 2.807375 2.781814 23 H 4.722921 4.438112 2.370952 2.640013 2.251395 11 12 13 14 15 11 H 0.000000 12 C 2.174051 0.000000 13 H 2.259863 1.113799 0.000000 14 H 2.888184 1.105111 1.762977 0.000000 15 C 5.623859 4.644812 5.623788 4.941496 0.000000 16 H 5.669726 4.817689 5.669972 5.321896 1.097618 17 H 6.628545 5.618834 6.628385 5.791152 1.097015 18 O 5.343877 3.867998 4.825240 3.981044 1.455594 19 O 4.825387 4.307815 5.343556 4.609232 1.455604 20 C 4.251008 2.807019 3.872923 2.780984 2.290410 21 H 4.428889 2.640204 3.619312 2.251258 3.254169 22 C 3.873438 3.157748 4.250400 3.297486 2.290410 23 H 3.619590 3.377678 4.427699 3.424935 3.254217 16 17 18 19 20 16 H 0.000000 17 H 1.866169 0.000000 18 O 2.083104 2.077949 0.000000 19 O 2.083107 2.077948 2.332733 0.000000 20 C 2.965525 3.025513 1.405927 2.267688 0.000000 21 H 3.911920 3.875906 2.065764 3.314577 1.069985 22 C 2.965514 3.025512 2.267705 1.405904 1.357141 23 H 3.911840 3.876064 3.314649 2.065775 2.248119 21 22 23 21 H 0.000000 22 C 2.248100 0.000000 23 H 2.880422 1.069973 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214204 1.0610327 0.9778904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7245721336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191337155591E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616215 -0.002158614 -0.000198744 2 6 -0.000617786 0.002159321 -0.000195023 3 6 -0.016132213 0.005983254 0.012362587 4 6 -0.016108776 -0.005978061 0.012345234 5 1 0.000836150 0.000205032 -0.000357329 6 1 0.000836347 -0.000205323 -0.000356982 7 1 -0.001303747 0.000457242 0.000833604 8 1 -0.001303714 -0.000457369 0.000833592 9 6 -0.001107836 -0.000136892 0.001191142 10 1 0.000814057 0.000028703 0.000177776 11 1 -0.000525178 0.000163900 -0.000914529 12 6 -0.001112725 0.000137195 0.001197965 13 1 -0.000525817 -0.000164552 -0.000914844 14 1 0.000814381 -0.000028264 0.000179202 15 6 0.001655299 -0.000002494 0.000895872 16 1 0.000066813 0.000000338 0.000054680 17 1 0.000152384 -0.000000289 0.000113621 18 8 0.002031450 0.000568881 0.001114553 19 8 0.002032042 -0.000574608 0.001121885 20 6 0.015350679 -0.001756850 -0.015399401 21 1 -0.000284644 0.000232145 0.000649607 22 6 0.015331896 0.001759265 -0.015381980 23 1 -0.000282848 -0.000231960 0.000647510 ------------------------------------------------------------------- Cartesian Forces: Max 0.016132213 RMS 0.005232834 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 = 0.000003885 at pt 34 Maximum DWI gradient std dev = 0.005232334 at pt 47 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28899 # 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 -0.643444 -0.724936 1.440562 2 6 0 -0.643314 0.724443 1.440778 3 6 0 -1.109599 1.386241 0.356570 4 6 0 -1.110073 -1.386321 0.356262 5 1 0 -0.117661 -1.236019 2.242526 6 1 0 -0.117575 1.235200 2.242978 7 1 0 -0.923406 2.449297 0.214224 8 1 0 -0.924029 -2.449335 0.213464 9 6 0 -2.120206 -0.771157 -0.574731 10 1 0 -2.017727 -1.157214 -1.605240 11 1 0 -3.116677 -1.127827 -0.227035 12 6 0 -2.119718 0.771625 -0.574819 13 1 0 -3.116114 1.128964 -0.227605 14 1 0 -2.016553 1.157501 -1.605328 15 6 0 2.373198 -0.000502 0.328118 16 1 0 2.202189 -0.000973 1.412257 17 1 0 3.419198 -0.000554 -0.002637 18 8 0 1.716346 1.166607 -0.242978 19 8 0 1.715904 -1.166841 -0.244059 20 6 0 0.664576 0.677486 -1.036592 21 1 0 0.205721 1.443882 -1.624696 22 6 0 0.664303 -0.676615 -1.037186 23 1 0 0.204855 -1.442338 -1.625685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449379 0.000000 3 C 2.418555 1.353109 0.000000 4 C 1.353100 2.418546 2.772563 0.000000 5 H 1.086646 2.182320 3.378908 2.136695 0.000000 6 H 2.182325 1.086646 2.136693 3.378924 2.471219 7 H 3.414387 2.134949 1.088586 3.842784 4.283082 8 H 2.134959 3.414376 3.842728 1.088577 2.497891 9 C 2.498874 2.912097 2.557932 1.505173 3.487582 10 H 3.369336 3.835083 3.338047 2.173434 4.292058 11 H 3.009998 3.511414 3.269480 2.105591 3.886456 12 C 2.912188 2.498925 1.505184 2.557934 3.997037 13 H 3.511954 3.010295 2.105601 3.269826 4.548122 14 H 3.834898 3.369285 2.173460 3.337749 4.913319 15 C 3.295825 3.295891 3.748832 3.748928 3.375771 16 H 2.936418 2.936653 3.742563 3.742379 2.756155 17 H 4.371797 4.371850 4.749972 4.750101 4.367665 18 O 3.461336 2.932326 2.897182 3.855538 3.913300 19 O 2.932533 3.461436 3.855185 2.897361 3.090283 20 C 3.132730 2.801811 2.364516 3.057568 3.876340 21 H 3.849761 3.261224 2.378824 3.696696 4.716126 22 C 2.802101 3.132592 3.056904 2.365119 3.417735 23 H 3.261310 3.849354 3.695671 2.379136 3.887112 6 7 8 9 10 6 H 0.000000 7 H 2.497846 0.000000 8 H 4.283117 4.898632 0.000000 9 C 3.996934 3.525068 2.206438 0.000000 10 H 4.913552 4.185081 2.484639 1.105210 0.000000 11 H 4.547469 4.219119 2.597715 1.114029 1.762953 12 C 3.487615 2.206431 3.525002 1.542782 2.189198 13 H 3.886682 2.597395 4.219478 2.173198 2.886337 14 H 4.292040 2.484849 4.184599 2.189199 2.314715 15 C 3.376033 4.108781 4.108726 4.647551 4.935187 16 H 2.756724 4.148307 4.147870 4.819171 5.315060 17 H 4.367910 4.990692 4.990677 5.621932 5.785011 18 O 3.089975 2.970290 4.500550 4.310931 4.604259 19 O 3.913668 4.500271 2.970415 3.870614 3.974028 20 C 3.417365 2.688038 3.723347 3.172837 3.299126 21 H 3.886768 2.380633 4.451101 3.379166 3.421958 22 C 3.876319 3.722657 2.688765 2.824233 2.783333 23 H 4.715901 4.450063 2.381363 2.638351 2.240889 11 12 13 14 15 11 H 0.000000 12 C 2.173200 0.000000 13 H 2.256791 1.114026 0.000000 14 H 2.886640 1.105211 1.762944 0.000000 15 C 5.631854 4.647340 5.631790 4.934480 0.000000 16 H 5.678681 4.819155 5.678931 5.314665 1.097543 17 H 6.636171 5.621676 6.636017 5.784211 1.097049 18 O 5.350028 3.870597 4.832631 3.973741 1.455935 19 O 4.832768 4.310342 5.349709 4.602918 1.455943 20 C 4.267601 2.823896 3.892546 2.782504 2.289430 21 H 4.427807 2.638530 3.617406 2.240734 3.255408 22 C 3.893038 3.172058 4.266977 3.297537 2.289434 23 H 3.617695 3.377808 4.426631 3.419683 3.255449 16 17 18 19 20 16 H 0.000000 17 H 1.866289 0.000000 18 O 2.083047 2.078397 0.000000 19 O 2.083052 2.078394 2.333449 0.000000 20 C 2.970088 3.019395 1.405448 2.266041 0.000000 21 H 3.911083 3.878647 2.065917 3.317030 1.069475 22 C 2.970077 3.019404 2.266060 1.405431 1.354101 23 H 3.911006 3.878792 3.317089 2.065928 2.247672 21 22 23 21 H 0.000000 22 C 2.247660 0.000000 23 H 2.886221 1.069465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135218 1.0557840 0.9738579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3190771818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224199032145E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546370 -0.001628734 0.000027556 2 6 -0.000548342 0.001629271 0.000031340 3 6 -0.015531878 0.005470021 0.011703279 4 6 -0.015510505 -0.005465232 0.011687558 5 1 0.000732237 0.000176662 -0.000319186 6 1 0.000732408 -0.000176947 -0.000318857 7 1 -0.001478455 0.000481020 0.000966878 8 1 -0.001478094 -0.000481060 0.000966683 9 6 -0.001521371 -0.000153662 0.001345350 10 1 0.000849921 0.000048848 0.000197461 11 1 -0.000547153 0.000141054 -0.000972722 12 6 -0.001526550 0.000153796 0.001352049 13 1 -0.000547744 -0.000141730 -0.000973162 14 1 0.000850290 -0.000048503 0.000198919 15 6 0.001698458 -0.000002335 0.000912317 16 1 0.000064723 0.000000296 0.000055516 17 1 0.000163048 -0.000000343 0.000130897 18 8 0.002332837 0.000465577 0.000929271 19 8 0.002331905 -0.000471454 0.000936704 20 6 0.014784024 -0.001204170 -0.014796463 21 1 -0.000036724 0.000177961 0.000360920 22 6 0.014768696 0.001207471 -0.014781593 23 1 -0.000035362 -0.000177807 0.000359284 ------------------------------------------------------------------- Cartesian Forces: Max 0.015531878 RMS 0.005015462 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922602 at pt 47 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54682 # 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 -0.643948 -0.726313 1.440620 2 6 0 -0.643820 0.725821 1.440839 3 6 0 -1.123723 1.391047 0.367193 4 6 0 -1.124178 -1.391123 0.366871 5 1 0 -0.110032 -1.234303 2.239370 6 1 0 -0.109945 1.233481 2.239825 7 1 0 -0.940477 2.454602 0.225470 8 1 0 -0.941095 -2.454640 0.224707 9 6 0 -2.121771 -0.771285 -0.573431 10 1 0 -2.008222 -1.156625 -1.603206 11 1 0 -3.123050 -1.126534 -0.237873 12 6 0 -2.121288 0.771753 -0.573512 13 1 0 -3.122493 1.127664 -0.238447 14 1 0 -2.007043 1.156916 -1.603278 15 6 0 2.374785 -0.000504 0.328968 16 1 0 2.202854 -0.000970 1.412881 17 1 0 3.421059 -0.000558 -0.001086 18 8 0 1.718070 1.166901 -0.242402 19 8 0 1.717627 -1.167139 -0.243478 20 6 0 0.678067 0.676390 -1.049998 21 1 0 0.206137 1.446131 -1.622402 22 6 0 0.677780 -0.675516 -1.050579 23 1 0 0.205285 -1.444583 -1.623407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452134 0.000000 3 C 2.421909 1.351129 0.000000 4 C 1.351122 2.421900 2.782170 0.000000 5 H 1.086794 2.182811 3.380100 2.135261 0.000000 6 H 2.182815 1.086794 2.135258 3.380115 2.467784 7 H 3.418002 2.133966 1.088492 3.852706 4.284092 8 H 2.133976 3.417993 3.852656 1.088484 2.497750 9 C 2.498476 2.912550 2.560577 1.504512 3.489029 10 H 3.363225 3.830327 3.339976 2.172032 4.286554 11 H 3.020507 3.520777 3.271334 2.105044 3.902130 12 C 2.912639 2.498526 1.504521 2.560582 3.997714 13 H 3.521319 3.020811 2.105054 3.271691 4.559977 14 H 3.830130 3.363164 2.172056 3.339676 4.907394 15 C 3.297775 3.297845 3.765294 3.765369 3.368413 16 H 2.937886 2.938122 3.754636 3.754439 2.748387 17 H 4.373731 4.373788 4.767310 4.767415 4.360089 18 O 3.463517 2.933663 2.915071 3.872089 3.907291 19 O 2.933862 3.463618 3.871758 2.915227 3.083728 20 C 3.149361 2.820301 2.401169 3.087104 3.884814 21 H 3.850228 3.259558 2.393753 3.711732 4.711472 22 C 2.820570 3.149212 3.086450 2.401731 3.428797 23 H 3.259657 3.849835 3.710734 2.394062 3.881325 6 7 8 9 10 6 H 0.000000 7 H 2.497708 0.000000 8 H 4.284128 4.909242 0.000000 9 C 3.997617 3.527045 2.205606 0.000000 10 H 4.907642 4.186298 2.482915 1.105359 0.000000 11 H 4.559327 4.219342 2.595914 1.114163 1.762918 12 C 3.489063 2.205598 3.526984 1.543039 2.188994 13 H 3.902369 2.595607 4.219705 2.172479 2.884812 14 H 4.286524 2.483118 4.185822 2.188997 2.313541 15 C 3.368676 4.126648 4.126587 4.650532 4.927541 16 H 2.748953 4.161768 4.161331 4.820913 5.307116 17 H 4.360336 5.010204 5.010179 5.625351 5.777575 18 O 3.083427 2.990811 4.517179 4.313992 4.597370 19 O 3.907658 4.516906 2.990929 3.873828 3.966222 20 C 3.428447 2.721864 3.748320 3.187785 3.298807 21 H 3.880970 2.397159 4.465867 3.381780 3.417322 22 C 3.884783 3.747626 2.722571 2.841537 2.784146 23 H 4.711258 4.464836 2.397900 2.640260 2.232250 11 12 13 14 15 11 H 0.000000 12 C 2.172482 0.000000 13 H 2.254198 1.114160 0.000000 14 H 2.885125 1.105360 1.762909 0.000000 15 C 5.640518 4.650325 5.640460 4.926826 0.000000 16 H 5.688333 4.820898 5.688587 5.306708 1.097465 17 H 6.644490 5.625100 6.644344 5.776769 1.097099 18 O 5.356893 3.873815 4.840724 3.965924 1.456219 19 O 4.840850 4.313408 5.356576 4.596026 1.456225 20 C 4.284690 2.841217 3.912355 2.783315 2.288796 21 H 4.429335 2.640428 3.618913 2.232080 3.256322 22 C 3.912827 3.186999 4.284051 3.297205 2.288802 23 H 3.619209 3.380439 4.428168 3.415054 3.256357 16 17 18 19 20 16 H 0.000000 17 H 1.866368 0.000000 18 O 2.083002 2.078789 0.000000 19 O 2.083008 2.078785 2.334041 0.000000 20 C 2.974822 3.013716 1.405140 2.264897 0.000000 21 H 3.910744 3.880373 2.065989 3.318917 1.069049 22 C 2.974810 3.013732 2.264918 1.405128 1.351906 23 H 3.910671 3.880507 3.318967 2.066000 2.247409 21 22 23 21 H 0.000000 22 C 2.247402 0.000000 23 H 2.890714 1.069040 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056211 1.0502713 0.9696856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8923571882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255532515438E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503249 -0.001209482 0.000169440 2 6 -0.000505525 0.001209951 0.000173111 3 6 -0.014639490 0.004804723 0.010895729 4 6 -0.014620460 -0.004800496 0.010881812 5 1 0.000617747 0.000146342 -0.000276149 6 1 0.000617868 -0.000146600 -0.000275840 7 1 -0.001588163 0.000476358 0.001053306 8 1 -0.001587555 -0.000476327 0.001052977 9 6 -0.001848995 -0.000150830 0.001433953 10 1 0.000853236 0.000065291 0.000213671 11 1 -0.000541960 0.000110106 -0.000988713 12 6 -0.001854158 0.000150815 0.001440414 13 1 -0.000542458 -0.000110781 -0.000989170 14 1 0.000853584 -0.000065024 0.000215123 15 6 0.001696159 -0.000002151 0.000907147 16 1 0.000055364 0.000000256 0.000054200 17 1 0.000169486 -0.000000376 0.000147755 18 8 0.002549429 0.000346634 0.000686448 19 8 0.002547253 -0.000352348 0.000693924 20 6 0.013970091 -0.000812891 -0.013858225 21 1 0.000171356 0.000129975 0.000108178 22 6 0.013958033 0.000816685 -0.013845986 23 1 0.000172409 -0.000129828 0.000106897 ------------------------------------------------------------------- Cartesian Forces: Max 0.014639490 RMS 0.004711683 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066528 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80466 # 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 -0.644447 -0.727392 1.440812 2 6 0 -0.644321 0.726900 1.441035 3 6 0 -1.137805 1.395479 0.377648 4 6 0 -1.138242 -1.395551 0.377313 5 1 0 -0.103275 -1.232813 2.236500 6 1 0 -0.103187 1.231989 2.236959 7 1 0 -0.959602 2.460118 0.238204 8 1 0 -0.960212 -2.460155 0.237436 9 6 0 -2.123718 -0.771410 -0.571982 10 1 0 -1.998206 -1.155848 -1.600906 11 1 0 -3.129700 -1.125546 -0.249393 12 6 0 -2.123239 0.771878 -0.572058 13 1 0 -3.129149 1.126668 -0.249972 14 1 0 -1.997023 1.156142 -1.600962 15 6 0 2.376459 -0.000506 0.329862 16 1 0 2.203414 -0.000967 1.413518 17 1 0 3.423097 -0.000563 0.000763 18 8 0 1.720043 1.167125 -0.241982 19 8 0 1.719598 -1.167368 -0.243053 20 6 0 0.691545 0.675593 -1.063256 21 1 0 0.208873 1.447828 -1.622534 22 6 0 0.691248 -0.674715 -1.063826 23 1 0 0.208033 -1.446276 -1.623552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454292 0.000000 3 C 2.424933 1.349561 0.000000 4 C 1.349556 2.424924 2.791029 0.000000 5 H 1.086939 2.183110 3.381346 2.134061 0.000000 6 H 2.183114 1.086939 2.134057 3.381359 2.464802 7 H 3.421375 2.133131 1.088419 3.862310 4.285350 8 H 2.133141 3.421368 3.862268 1.088413 2.497392 9 C 2.498304 2.913037 2.563051 1.503953 3.490365 10 H 3.356828 3.825069 3.341292 2.170333 4.280464 11 H 3.031799 3.530752 3.273590 2.105129 3.917960 12 C 2.913123 2.498352 1.503961 2.563059 3.998379 13 H 3.531294 3.032110 2.105141 3.273956 4.572265 14 H 3.824860 3.356754 2.170354 3.340990 4.900969 15 C 3.299764 3.299839 3.781680 3.781735 3.361983 16 H 2.939175 2.939412 3.766541 3.766331 2.741453 17 H 4.375721 4.375783 4.784642 4.784725 4.353420 18 O 3.465805 2.935399 2.933152 3.888525 3.902188 19 O 2.935590 3.465908 3.888213 2.933286 3.078203 20 C 3.166006 2.838775 2.437408 3.116567 3.893859 21 H 3.852769 3.260849 2.411848 3.728124 4.709078 22 C 2.839026 3.165849 3.115924 2.437933 3.440188 23 H 3.260957 3.852388 3.727150 2.412154 3.878463 6 7 8 9 10 6 H 0.000000 7 H 2.497352 0.000000 8 H 4.285384 4.920273 0.000000 9 C 3.998288 3.529070 2.204714 0.000000 10 H 4.901232 4.187628 2.481562 1.105545 0.000000 11 H 4.571618 4.219485 2.593234 1.114216 1.762892 12 C 3.490399 2.204706 3.529016 1.543288 2.188673 13 H 3.918210 2.592940 4.219852 2.171931 2.883390 14 H 4.280422 2.481759 4.187158 2.188677 2.311990 15 C 3.362247 4.146369 4.146298 4.653945 4.919387 16 H 2.742015 4.176479 4.176040 4.822848 5.298501 17 H 4.353669 5.031837 5.031800 5.629333 5.769796 18 O 3.077910 3.013787 4.535502 4.317559 4.590017 19 O 3.902553 4.535237 3.013893 3.877635 3.958025 20 C 3.439854 2.757646 3.775317 3.203259 3.298181 21 H 3.878099 2.419176 4.483144 3.386688 3.413326 22 C 3.893819 3.774621 2.758333 2.859247 2.784440 23 H 4.708875 4.482122 2.419922 2.645430 2.225387 11 12 13 14 15 11 H 0.000000 12 C 2.171933 0.000000 13 H 2.252213 1.114213 0.000000 14 H 2.883712 1.105547 1.762882 0.000000 15 C 5.649693 4.653742 5.649641 4.918665 0.000000 16 H 5.698426 4.822834 5.698684 5.298082 1.097386 17 H 6.653369 5.629088 6.653228 5.768985 1.097159 18 O 5.364364 3.877627 4.849368 3.957718 1.456451 19 O 4.849482 4.316980 5.364047 4.588670 1.456456 20 C 4.302137 2.858943 3.932252 2.783605 2.288410 21 H 4.433265 2.645592 3.623460 2.225202 3.256985 22 C 3.932708 3.202469 4.301485 3.296567 2.288418 23 H 3.623760 3.385362 4.432104 3.411065 3.257015 16 17 18 19 20 16 H 0.000000 17 H 1.866415 0.000000 18 O 2.082971 2.079137 0.000000 19 O 2.082978 2.079132 2.334494 0.000000 20 C 2.979579 3.008438 1.404957 2.264096 0.000000 21 H 3.910859 3.881258 2.065999 3.320317 1.068696 22 C 2.979567 3.008460 2.264116 1.404948 1.350308 23 H 3.910788 3.881382 3.320358 2.066010 2.247230 21 22 23 21 H 0.000000 22 C 2.247227 0.000000 23 H 2.894105 1.068690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978389 1.0445332 0.9654012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4504806880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000114 0.000000 0.000048 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284958573400E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485581 -0.000891589 0.000255241 2 6 -0.000488060 0.000892053 0.000258694 3 6 -0.013612105 0.004092809 0.010030245 4 6 -0.013595424 -0.004089189 0.010018135 5 1 0.000505613 0.000117000 -0.000232650 6 1 0.000505667 -0.000117216 -0.000232357 7 1 -0.001638010 0.000449223 0.001095945 8 1 -0.001637230 -0.000449146 0.001095526 9 6 -0.002086985 -0.000134209 0.001465516 10 1 0.000830008 0.000076797 0.000226208 11 1 -0.000517916 0.000077969 -0.000971054 12 6 -0.002091910 0.000134063 0.001471670 13 1 -0.000518301 -0.000078628 -0.000971458 14 1 0.000830291 -0.000076591 0.000227625 15 6 0.001660140 -0.000001975 0.000888103 16 1 0.000039865 0.000000225 0.000051273 17 1 0.000172559 -0.000000395 0.000164172 18 8 0.002700027 0.000231476 0.000414808 19 8 0.002696895 -0.000236804 0.000422279 20 6 0.013037860 -0.000546350 -0.012749305 21 1 0.000331532 0.000091746 -0.000093972 22 6 0.013028704 0.000550318 -0.012739665 23 1 0.000332362 -0.000091588 -0.000094978 ------------------------------------------------------------------- Cartesian Forces: Max 0.013612105 RMS 0.004368283 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548867 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06252 # 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 -0.644971 -0.728240 1.441108 2 6 0 -0.644848 0.727749 1.441334 3 6 0 -1.151834 1.399494 0.387953 4 6 0 -1.152255 -1.399562 0.387605 5 1 0 -0.097394 -1.231553 2.233929 6 1 0 -0.097306 1.230727 2.234392 7 1 0 -0.980485 2.465683 0.252200 8 1 0 -0.981085 -2.465720 0.251426 9 6 0 -2.126022 -0.771520 -0.570411 10 1 0 -1.987843 -1.154915 -1.598333 11 1 0 -3.136511 -1.124880 -0.261395 12 6 0 -2.125548 0.771988 -0.570480 13 1 0 -3.135966 1.125994 -0.261979 14 1 0 -1.986657 1.155211 -1.598371 15 6 0 2.378208 -0.000508 0.330801 16 1 0 2.203789 -0.000964 1.414158 17 1 0 3.425312 -0.000568 0.002961 18 8 0 1.722269 1.167280 -0.241753 19 8 0 1.721821 -1.167527 -0.242817 20 6 0 0.705014 0.675006 -1.076304 21 1 0 0.213651 1.449080 -1.624818 22 6 0 0.704708 -0.674125 -1.076865 23 1 0 0.212821 -1.447525 -1.625847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455989 0.000000 3 C 2.427612 1.348291 0.000000 4 C 1.348287 2.427603 2.799056 0.000000 5 H 1.087074 2.183295 3.382585 2.133042 0.000000 6 H 2.183298 1.087074 2.133038 3.382596 2.462280 7 H 3.424503 2.132395 1.088369 3.871429 4.286800 8 H 2.132405 3.424497 3.871392 1.088364 2.496877 9 C 2.498318 2.913555 2.565308 1.503481 3.491602 10 H 3.350158 3.819376 3.342042 2.168412 4.273862 11 H 3.043619 3.541173 3.276135 2.105689 3.933733 12 C 2.913637 2.498365 1.503488 2.565319 3.999037 13 H 3.541715 3.043936 2.105705 3.276508 4.584813 14 H 3.819155 3.350073 2.168429 3.341736 4.894128 15 C 3.301816 3.301896 3.797956 3.797993 3.356483 16 H 2.940253 2.940492 3.778172 3.777951 2.735291 17 H 4.377782 4.377850 4.801943 4.802005 4.347644 18 O 3.468262 2.937552 2.951427 3.904825 3.898022 19 O 2.937734 3.468365 3.904531 2.951539 3.073746 20 C 3.182597 2.857169 2.473219 3.145841 3.903392 21 H 3.857183 3.264756 2.432746 3.745705 4.708766 22 C 2.857403 3.182433 3.145208 2.473711 3.451877 23 H 3.264872 3.856814 3.744755 2.433048 3.878241 6 7 8 9 10 6 H 0.000000 7 H 2.496840 0.000000 8 H 4.286833 4.931403 0.000000 9 C 3.998951 3.531066 2.203772 0.000000 10 H 4.894405 4.189030 2.480601 1.105761 0.000000 11 H 4.584170 4.219522 2.589730 1.114201 1.762879 12 C 3.491636 2.203764 3.531017 1.543508 2.188241 13 H 3.933992 2.589448 4.219894 2.171561 2.882113 14 H 4.273807 2.480793 4.188564 2.188245 2.310126 15 C 3.356750 4.167625 4.167544 4.657761 4.910867 16 H 2.735852 4.192147 4.191705 4.824887 5.289280 17 H 4.347897 5.055251 5.055200 5.633865 5.761849 18 O 3.073463 3.038868 4.555221 4.321609 4.582339 19 O 3.898385 4.554966 3.038960 3.882014 3.949580 20 C 3.451558 2.795059 3.803940 3.219182 3.297363 21 H 3.877871 2.445944 4.502593 3.393657 3.409995 22 C 3.903346 3.803246 2.795724 2.877328 2.784406 23 H 4.708573 4.501582 2.446689 2.653509 2.220202 11 12 13 14 15 11 H 0.000000 12 C 2.171563 0.000000 13 H 2.250874 1.114198 0.000000 14 H 2.882444 1.105763 1.762869 0.000000 15 C 5.659244 4.657562 5.659197 4.910137 0.000000 16 H 5.708719 4.824874 5.708980 5.288848 1.097308 17 H 6.662694 5.633625 6.662560 5.761033 1.097226 18 O 5.372349 3.882012 4.858452 3.949265 1.456641 19 O 4.858555 4.321033 5.372029 4.580987 1.456645 20 C 4.319836 2.877038 3.952169 2.783567 2.288197 21 H 4.439344 2.653665 3.630654 2.220003 3.257462 22 C 3.952612 3.218388 4.319172 3.295738 2.288206 23 H 3.630958 3.392345 4.438187 3.407740 3.257489 16 17 18 19 20 16 H 0.000000 17 H 1.866439 0.000000 18 O 2.082954 2.079449 0.000000 19 O 2.082962 2.079443 2.334807 0.000000 20 C 2.984236 3.003537 1.404855 2.263521 0.000000 21 H 3.911349 3.881483 2.065964 3.321315 1.068408 22 C 2.984222 3.003563 2.263540 1.404848 1.349131 23 H 3.911282 3.881598 3.321349 2.065975 2.247085 21 22 23 21 H 0.000000 22 C 2.247084 0.000000 23 H 2.896605 1.068402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902557 1.0385983 0.9610220 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9979786868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312302370288E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491451 -0.000655636 0.000307236 2 6 -0.000494042 0.000656134 0.000310422 3 6 -0.012542226 0.003400938 0.009158950 4 6 -0.012527761 -0.003397906 0.009148543 5 1 0.000403060 0.000090451 -0.000191655 6 1 0.000403043 -0.000090620 -0.000191370 7 1 -0.001636522 0.000406192 0.001101117 8 1 -0.001635633 -0.000406093 0.001100646 9 6 -0.002242976 -0.000110347 0.001452093 10 1 0.000786395 0.000083064 0.000234958 11 1 -0.000482451 0.000049376 -0.000928478 12 6 -0.002247520 0.000110083 0.001457885 13 1 -0.000482723 -0.000050005 -0.000928782 14 1 0.000786592 -0.000082905 0.000236312 15 6 0.001599273 -0.000001809 0.000860481 16 1 0.000019776 0.000000202 0.000047189 17 1 0.000172966 -0.000000401 0.000180085 18 8 0.002803349 0.000132590 0.000136624 19 8 0.002799513 -0.000137383 0.000144008 20 6 0.012062004 -0.000367651 -0.011577737 21 1 0.000445691 0.000063335 -0.000243616 22 6 0.012055278 0.000371547 -0.011570482 23 1 0.000446367 -0.000063158 -0.000244429 ------------------------------------------------------------------- Cartesian Forces: Max 0.012542226 RMS 0.004013705 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304432 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32038 # 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 -0.645554 -0.728910 1.441490 2 6 0 -0.645434 0.728419 1.441720 3 6 0 -1.165814 1.403076 0.398119 4 6 0 -1.166219 -1.403141 0.397760 5 1 0 -0.092362 -1.230515 2.231658 6 1 0 -0.092274 1.229686 2.232125 7 1 0 -1.002817 2.471151 0.267229 8 1 0 -1.003404 -2.471187 0.266449 9 6 0 -2.128661 -0.771609 -0.568739 10 1 0 -1.977296 -1.153865 -1.595481 11 1 0 -3.143400 -1.124520 -0.273700 12 6 0 -2.128192 0.772076 -0.568802 13 1 0 -3.142857 1.125626 -0.274287 14 1 0 -1.976108 1.154163 -1.595502 15 6 0 2.380026 -0.000510 0.331785 16 1 0 2.203895 -0.000961 1.414790 17 1 0 3.427708 -0.000573 0.005562 18 8 0 1.724759 1.167371 -0.241743 19 8 0 1.724307 -1.167622 -0.242802 20 6 0 0.718479 0.674570 -1.089101 21 1 0 0.220202 1.449985 -1.628958 22 6 0 0.718167 -0.673684 -1.089655 23 1 0 0.219381 -1.448427 -1.629997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457329 0.000000 3 C 2.429950 1.347242 0.000000 4 C 1.347238 2.429942 2.806217 0.000000 5 H 1.087196 2.183418 3.383780 2.132170 0.000000 6 H 2.183420 1.087196 2.132166 3.383790 2.460202 7 H 3.427378 2.131729 1.088340 3.879933 4.288385 8 H 2.131738 3.427373 3.879901 1.088336 2.496260 9 C 2.498490 2.914102 2.567322 1.503080 3.492754 10 H 3.343249 3.813324 3.342288 2.166333 4.266831 11 H 3.055751 3.551884 3.278860 2.106592 3.949289 12 C 2.914181 2.498535 1.503086 2.567334 3.999694 13 H 3.552425 3.056072 2.106610 3.279239 4.597465 14 H 3.813090 3.343152 2.166347 3.341978 4.886956 15 C 3.303959 3.304043 3.814110 3.814129 3.351885 16 H 2.941085 2.941326 3.789444 3.789212 2.729812 17 H 4.379934 4.380007 4.819209 4.819251 4.342712 18 O 3.470956 2.940160 2.969915 3.921001 3.894804 19 O 2.940331 3.471060 3.920723 2.970005 3.070373 20 C 3.199099 2.875450 2.508606 3.174859 3.913343 21 H 3.863258 3.270939 2.456070 3.764317 4.710322 22 C 2.875670 3.198931 3.174238 2.509068 3.463833 23 H 3.271062 3.862901 3.763388 2.456367 3.880341 6 7 8 9 10 6 H 0.000000 7 H 2.496226 0.000000 8 H 4.288416 4.942338 0.000000 9 C 3.999612 3.532967 2.202796 0.000000 10 H 4.887248 4.190470 2.480038 1.105997 0.000000 11 H 4.596826 4.219425 2.585508 1.114132 1.762885 12 C 3.492787 2.202787 3.532924 1.543685 2.187713 13 H 3.949556 2.585236 4.219801 2.171359 2.881001 14 H 4.266763 2.480226 4.190009 2.187718 2.308028 15 C 3.352155 4.190096 4.190002 4.661952 4.902126 16 H 2.730371 4.208473 4.208025 4.826938 5.279515 17 H 4.342970 5.080103 5.080034 5.638932 5.753911 18 O 3.070101 3.065708 4.576051 4.326131 4.574489 19 O 3.895166 4.575807 3.065783 3.886956 3.941040 20 C 3.463527 2.833760 3.833822 3.235493 3.296483 21 H 3.879966 2.476707 4.523867 3.402455 3.407368 22 C 3.913293 3.833133 2.834403 2.895751 2.784233 23 H 4.710139 4.522867 2.477447 2.664141 2.216607 11 12 13 14 15 11 H 0.000000 12 C 2.171361 0.000000 13 H 2.250146 1.114128 0.000000 14 H 2.881341 1.105999 1.762875 0.000000 15 C 5.669060 4.661757 5.669017 4.901389 0.000000 16 H 5.718998 4.826925 5.719261 5.279072 1.097234 17 H 6.672383 5.638697 6.672254 5.753090 1.097296 18 O 5.380776 3.886960 4.867904 3.940718 1.456797 19 O 4.867995 4.325558 5.380452 4.573134 1.456800 20 C 4.337708 2.895472 3.972064 2.783388 2.288098 21 H 4.447316 2.664291 3.640125 2.216395 3.257804 22 C 3.972497 3.234698 4.337033 3.294848 2.288106 23 H 3.640432 3.401157 4.446161 3.405119 3.257828 16 17 18 19 20 16 H 0.000000 17 H 1.866451 0.000000 18 O 2.082949 2.079733 0.000000 19 O 2.082957 2.079726 2.334993 0.000000 20 C 2.988691 2.999004 1.404801 2.263092 0.000000 21 H 3.912120 3.881220 2.065896 3.321991 1.068173 22 C 2.988677 2.999031 2.263110 1.404796 1.348255 23 H 3.912056 3.881327 3.322019 2.065905 2.246951 21 22 23 21 H 0.000000 22 C 2.246951 0.000000 23 H 2.898413 1.068168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829206 1.0324868 0.9565559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5380136487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337511180912E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519111 -0.000482389 0.000340105 2 6 -0.000521731 0.000482945 0.000343029 3 6 -0.011481805 0.002767038 0.008311805 4 6 -0.011469348 -0.002764545 0.008302940 5 1 0.000313353 0.000067693 -0.000154892 6 1 0.000313269 -0.000067815 -0.000154614 7 1 -0.001593573 0.000353615 0.001076340 8 1 -0.001592633 -0.000353508 0.001075852 9 6 -0.002329602 -0.000084858 0.001406755 10 1 0.000728299 0.000084518 0.000239992 11 1 -0.000441356 0.000026673 -0.000868769 12 6 -0.002333693 0.000084485 0.001412153 13 1 -0.000441528 -0.000027263 -0.000868956 14 1 0.000728400 -0.000084392 0.000241265 15 6 0.001520626 -0.000001647 0.000828014 16 1 -0.000003235 0.000000184 0.000042336 17 1 0.000171271 -0.000000400 0.000195353 18 8 0.002874246 0.000055794 -0.000132323 19 8 0.002869906 -0.000059972 -0.000125148 20 6 0.011085999 -0.000248284 -0.010411959 21 1 0.000520227 0.000043202 -0.000345926 22 6 0.011081220 0.000251941 -0.010406738 23 1 0.000520797 -0.000043013 -0.000346615 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481805 RMS 0.003664772 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002272089 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57825 # 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 -0.646233 -0.729441 1.441952 2 6 0 -0.646116 0.728950 1.442185 3 6 0 -1.179753 1.406227 0.408157 4 6 0 -1.180143 -1.406289 0.407788 5 1 0 -0.088135 -1.229683 2.229677 6 1 0 -0.088049 1.228853 2.230149 7 1 0 -1.026292 2.476397 0.283071 8 1 0 -1.026865 -2.476432 0.282283 9 6 0 -2.131615 -0.771673 -0.566983 10 1 0 -1.966722 -1.152740 -1.592350 11 1 0 -3.150309 -1.124426 -0.286143 12 6 0 -2.131151 0.772139 -0.567038 13 1 0 -3.149770 1.125524 -0.286732 14 1 0 -1.965533 1.153040 -1.592353 15 6 0 2.381903 -0.000512 0.332817 16 1 0 2.203651 -0.000959 1.415405 17 1 0 3.430288 -0.000579 0.008626 18 8 0 1.727534 1.167408 -0.241981 19 8 0 1.727078 -1.167662 -0.243032 20 6 0 0.731947 0.674242 -1.101622 21 1 0 0.228282 1.450630 -1.634662 22 6 0 0.731630 -0.673352 -1.102171 23 1 0 0.227469 -1.449068 -1.635711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458391 0.000000 3 C 2.431964 1.346360 0.000000 4 C 1.346357 2.431955 2.812515 0.000000 5 H 1.087303 2.183513 3.384905 2.131420 0.000000 6 H 2.183515 1.087303 2.131416 3.384913 2.458536 7 H 3.429992 2.131115 1.088330 3.887734 4.290040 8 H 2.131125 3.429988 3.887706 1.088326 2.495584 9 C 2.498792 2.914675 2.569082 1.502735 3.493836 10 H 3.336145 3.806989 3.342104 2.164150 4.259448 11 H 3.068016 3.562738 3.281668 2.107734 3.964510 12 C 2.914750 2.498834 1.502741 2.569095 4.000353 13 H 3.563276 3.068339 2.107755 3.282052 4.610089 14 H 3.806743 3.336036 2.164161 3.341790 4.879539 15 C 3.306225 3.306314 3.830141 3.830144 3.348138 16 H 2.941637 2.941880 3.800281 3.800040 2.724901 17 H 4.382200 4.382280 4.836445 4.836468 4.338555 18 O 3.473964 2.943276 2.988650 3.937092 3.892530 19 O 2.943435 3.474068 3.936828 2.988719 3.068083 20 C 3.215505 2.893615 2.543586 3.203594 3.923649 21 H 3.870793 3.279083 2.481460 3.783814 4.713524 22 C 2.893822 3.215335 3.202986 2.544022 3.476022 23 H 3.279211 3.870447 3.782906 2.481751 3.884451 6 7 8 9 10 6 H 0.000000 7 H 2.495552 0.000000 8 H 4.290069 4.952830 0.000000 9 C 4.000276 3.534726 2.201802 0.000000 10 H 4.879846 4.191927 2.479868 1.106246 0.000000 11 H 4.609455 4.219168 2.580706 1.114022 1.762912 12 C 3.493867 2.201793 3.534687 1.543812 2.187112 13 H 3.964782 2.580444 4.219549 2.171298 2.880057 14 H 4.259368 2.480053 4.191471 2.187118 2.305780 15 C 3.348413 4.213473 4.213364 4.666495 4.893306 16 H 2.725460 4.225163 4.224709 4.828912 5.269270 17 H 4.338820 5.106059 5.105972 5.644526 5.746157 18 O 3.067823 3.093977 4.597731 4.331130 4.566630 19 O 3.892890 4.597499 3.094032 3.892462 3.932561 20 C 3.475728 2.873420 3.864630 3.252152 3.295678 21 H 3.884072 2.510748 4.546635 3.412870 3.405490 22 C 3.923596 3.863949 2.874042 2.914492 2.784096 23 H 4.713352 4.545648 2.511480 2.676998 2.214535 11 12 13 14 15 11 H 0.000000 12 C 2.171300 0.000000 13 H 2.249950 1.114018 0.000000 14 H 2.880404 1.106248 1.762901 0.000000 15 C 5.679055 4.666304 5.679014 4.892562 0.000000 16 H 5.729077 4.828899 5.729341 5.268815 1.097164 17 H 6.682378 5.644297 6.682253 5.745333 1.097365 18 O 5.389601 3.892473 4.877689 3.932233 1.456924 19 O 4.877769 4.330559 5.389272 4.565271 1.456928 20 C 4.355700 2.914222 3.991920 2.783247 2.288071 21 H 4.456937 2.677143 3.651553 2.214311 3.258048 22 C 3.992345 3.251357 4.355015 3.294036 2.288079 23 H 3.651864 3.411585 4.455784 3.403249 3.258068 16 17 18 19 20 16 H 0.000000 17 H 1.866458 0.000000 18 O 2.082953 2.079992 0.000000 19 O 2.082962 2.079985 2.335070 0.000000 20 C 2.992864 2.994842 1.404774 2.262758 0.000000 21 H 3.913068 3.880624 2.065801 3.322420 1.067983 22 C 2.992849 2.994870 2.262774 1.404770 1.347594 23 H 3.913007 3.880723 3.322443 2.065810 2.246819 21 22 23 21 H 0.000000 22 C 2.246821 0.000000 23 H 2.899698 1.067979 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758596 1.0262113 0.9520036 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0726165974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360606621314E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566549 -0.000355756 0.000362842 2 6 -0.000569131 0.000356375 0.000365508 3 6 -0.010458175 0.002209467 0.007504847 4 6 -0.010447497 -0.002207438 0.007497339 5 1 0.000237142 0.000049080 -0.000123071 6 1 0.000237000 -0.000049160 -0.000122794 7 1 -0.001519120 0.000297029 0.001029061 8 1 -0.001518172 -0.000296934 0.001028580 9 6 -0.002360761 -0.000061662 0.001341895 10 1 0.000661005 0.000082069 0.000241522 11 1 -0.000398682 0.000010317 -0.000798335 12 6 -0.002364383 0.000061195 0.001346881 13 1 -0.000398775 -0.000010863 -0.000798403 14 1 0.000661016 -0.000081969 0.000242698 15 6 0.001430111 -0.000001502 0.000793379 16 1 -0.000027603 0.000000168 0.000037003 17 1 0.000167907 -0.000000391 0.000209780 18 8 0.002922701 0.000001757 -0.000381847 19 8 0.002918051 -0.000005302 -0.000374973 20 6 0.010135505 -0.000168263 -0.009293262 21 1 0.000562837 0.000029365 -0.000409158 22 6 0.010132235 0.000171583 -0.009289724 23 1 0.000563338 -0.000029166 -0.000409766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458175 RMS 0.003330986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002388185 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.83613 # 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 -0.647052 -0.729861 1.442495 2 6 0 -0.646939 0.729371 1.442732 3 6 0 -1.193657 1.408961 0.418072 4 6 0 -1.194033 -1.409021 0.417694 5 1 0 -0.084667 -1.229035 2.227972 6 1 0 -0.084584 1.228203 2.228449 7 1 0 -1.050617 2.481323 0.299520 8 1 0 -1.051174 -2.481356 0.298724 9 6 0 -2.134869 -0.771712 -0.565150 10 1 0 -1.956267 -1.151581 -1.588940 11 1 0 -3.157208 -1.124547 -0.298579 12 6 0 -2.134410 0.772178 -0.565199 13 1 0 -3.156670 1.125637 -0.299169 14 1 0 -1.955078 1.151882 -1.588925 15 6 0 2.383832 -0.000514 0.333903 16 1 0 2.202976 -0.000956 1.415994 17 1 0 3.433058 -0.000586 0.012217 18 8 0 1.730620 1.167402 -0.242489 19 8 0 1.730159 -1.167660 -0.243534 20 6 0 0.745423 0.673993 -1.113853 21 1 0 0.237679 1.451080 -1.641671 22 6 0 0.745102 -0.673098 -1.114397 23 1 0 0.236874 -1.449515 -1.642729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459232 0.000000 3 C 2.433676 1.345612 0.000000 4 C 1.345609 2.433667 2.817982 0.000000 5 H 1.087394 2.183599 3.385945 2.130774 0.000000 6 H 2.183600 1.087395 2.130770 3.385951 2.457238 7 H 3.432340 2.130546 1.088335 3.894779 4.291706 8 H 2.130555 3.432336 3.894755 1.088332 2.494883 9 C 2.499198 2.915266 2.570592 1.502437 3.494854 10 H 3.328887 3.800442 3.341564 2.161910 4.251789 11 H 3.080260 3.573602 3.284477 2.109035 3.979308 12 C 2.915337 2.499238 1.502442 2.570606 4.001013 13 H 3.574136 3.080584 2.109059 3.284863 4.622567 14 H 3.800184 3.328767 2.161918 3.341247 4.871951 15 C 3.308653 3.308748 3.846054 3.846041 3.345183 16 H 2.941881 2.942126 3.810621 3.810370 2.720440 17 H 4.384613 4.384699 4.853662 4.853666 4.335095 18 O 3.477370 2.946970 3.007672 3.953150 3.891190 19 O 2.947116 3.477473 3.952898 3.007720 3.066872 20 C 3.231827 2.911678 2.578178 3.232038 3.934255 21 H 3.879605 3.288915 2.508593 3.804072 4.718163 22 C 2.911875 3.231657 3.231442 2.578591 3.488412 23 H 3.289048 3.879271 3.803184 2.508880 3.890287 6 7 8 9 10 6 H 0.000000 7 H 2.494854 0.000000 8 H 4.291732 4.962679 0.000000 9 C 4.000941 3.536310 2.200809 0.000000 10 H 4.872272 4.193384 2.480075 1.106501 0.000000 11 H 4.621940 4.218737 2.575477 1.113881 1.762959 12 C 3.494885 2.200801 3.536276 1.543889 2.186464 13 H 3.979584 2.575223 4.219122 2.171349 2.879271 14 H 4.251696 2.480259 4.192933 2.186470 2.303463 15 C 3.345464 4.237468 4.237344 4.671370 4.884541 16 H 2.721001 4.241944 4.241482 4.830724 5.258599 17 H 4.335367 5.132811 5.132704 5.650646 5.738755 18 O 3.066627 3.123370 4.620036 4.336621 4.558919 19 O 3.891549 4.619815 3.123405 3.898545 3.924298 20 C 3.488129 2.913730 3.896070 3.269131 3.295080 21 H 3.889905 2.547416 4.570595 3.424717 3.404412 22 C 3.934202 3.895399 2.914330 2.933535 2.784157 23 H 4.718001 4.569623 2.548138 2.691795 2.213939 11 12 13 14 15 11 H 0.000000 12 C 2.171351 0.000000 13 H 2.250184 1.113877 0.000000 14 H 2.879625 1.106503 1.762948 0.000000 15 C 5.689166 4.671183 5.689127 4.883792 0.000000 16 H 5.738797 4.830712 5.739060 5.258135 1.097101 17 H 6.692645 5.650422 6.692523 5.737930 1.097432 18 O 5.398800 3.898564 4.887798 3.923965 1.457031 19 O 4.887868 4.336050 5.398464 4.557557 1.457035 20 C 4.373779 2.933274 4.011736 2.783303 2.288087 21 H 4.467998 2.691934 3.664674 2.213704 3.258219 22 C 4.012155 3.268337 4.373085 3.293433 2.288095 23 H 3.664989 3.423446 4.466846 3.402178 3.258237 16 17 18 19 20 16 H 0.000000 17 H 1.866465 0.000000 18 O 2.082966 2.080232 0.000000 19 O 2.082975 2.080225 2.335062 0.000000 20 C 2.996689 2.991066 1.404757 2.262487 0.000000 21 H 3.914092 3.879836 2.065686 3.322662 1.067830 22 C 2.996673 2.991093 2.262501 1.404753 1.347091 23 H 3.914035 3.879927 3.322680 2.065694 2.246691 21 22 23 21 H 0.000000 22 C 2.246693 0.000000 23 H 2.900596 1.067827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690829 1.0197787 0.9473601 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6029331015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381656415186E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631018 -0.000263326 0.000380673 2 6 -0.000633511 0.000264008 0.000383105 3 6 -0.009484424 0.001733952 0.006745509 4 6 -0.009475296 -0.001732323 0.006739176 5 1 0.000173480 0.000034513 -0.000096113 6 1 0.000173294 -0.000034558 -0.000095837 7 1 -0.001422387 0.000240850 0.000965933 8 1 -0.001421465 -0.000240775 0.000965479 9 6 -0.002349486 -0.000042845 0.001267964 10 1 0.000588925 0.000076865 0.000239866 11 1 -0.000357058 -0.000000416 -0.000722129 12 6 -0.002352662 0.000042301 0.001272536 13 1 -0.000357094 -0.000000085 -0.000722089 14 1 0.000588857 -0.000076780 0.000240935 15 6 0.001332676 -0.000001370 0.000758405 16 1 -0.000051976 0.000000157 0.000031397 17 1 0.000163193 -0.000000380 0.000223102 18 8 0.002954495 -0.000032072 -0.000605883 19 8 0.002949695 0.000029139 -0.000599417 20 6 0.009225832 -0.000114255 -0.008245083 21 1 0.000580888 0.000019988 -0.000442055 22 6 0.009223704 0.000117197 -0.008242864 23 1 0.000581338 -0.000019787 -0.000442608 ------------------------------------------------------------------- Cartesian Forces: Max 0.009484424 RMS 0.003017352 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002594278 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.09401 # 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 -0.648061 -0.730193 1.443127 2 6 0 -0.647951 0.729705 1.443368 3 6 0 -1.207529 1.411304 0.427867 4 6 0 -1.207893 -1.411361 0.427480 5 1 0 -0.081918 -1.228545 2.226531 6 1 0 -0.081838 1.227713 2.227013 7 1 0 -1.075516 2.485854 0.316387 8 1 0 -1.076057 -2.485887 0.315583 9 6 0 -2.138414 -0.771729 -0.563244 10 1 0 -1.946064 -1.150421 -1.585254 11 1 0 -3.164083 -1.124833 -0.310878 12 6 0 -2.137959 0.772194 -0.563286 13 1 0 -3.163546 1.125915 -0.311466 14 1 0 -1.944876 1.150724 -1.585221 15 6 0 2.385806 -0.000516 0.335046 16 1 0 2.201794 -0.000953 1.416549 17 1 0 3.436025 -0.000592 0.016405 18 8 0 1.734051 1.167366 -0.243292 19 8 0 1.733584 -1.167627 -0.244329 20 6 0 0.758912 0.673802 -1.125787 21 1 0 0.248217 1.451388 -1.649758 22 6 0 0.758589 -0.672902 -1.126329 23 1 0 0.247420 -1.449820 -1.650826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459898 0.000000 3 C 2.435112 1.344972 0.000000 4 C 1.344969 2.435103 2.822666 0.000000 5 H 1.087471 2.183685 3.386886 2.130218 0.000000 6 H 2.183685 1.087472 2.130214 3.386891 2.456258 7 H 3.434418 2.130014 1.088353 3.901046 4.293326 8 H 2.130023 3.434415 3.901025 1.088350 2.494182 9 C 2.499681 2.915866 2.571863 1.502176 3.495812 10 H 3.321521 3.793748 3.340738 2.159649 4.243919 11 H 3.092352 3.584356 3.287223 2.110439 3.993613 12 C 2.915932 2.499718 1.502181 2.571878 4.001667 13 H 3.584885 3.092676 2.110465 3.287612 4.634797 14 H 3.793478 3.321389 2.159654 3.340418 4.864256 15 C 3.311287 3.311387 3.861853 3.861826 3.342967 16 H 2.941797 2.942045 3.820399 3.820140 2.716319 17 H 4.387209 4.387302 4.870867 4.870854 4.332256 18 O 3.481263 2.951322 3.027020 3.969232 3.890778 19 O 2.951455 3.481365 3.968990 3.027048 3.066742 20 C 3.248091 2.929668 2.612402 3.260194 3.945118 21 H 3.889544 3.300209 2.537189 3.824985 4.724050 22 C 2.929855 3.247924 3.259611 2.612794 3.500980 23 H 3.300348 3.889223 3.824117 2.537473 3.897605 6 7 8 9 10 6 H 0.000000 7 H 2.494155 0.000000 8 H 4.293350 4.971741 0.000000 9 C 4.001600 3.537704 2.199836 0.000000 10 H 4.864591 4.194830 2.480638 1.106757 0.000000 11 H 4.634177 4.218132 2.569975 1.113718 1.763026 12 C 3.495841 2.199828 3.537674 1.543923 2.185793 13 H 3.993891 2.569728 4.218520 2.171483 2.878629 14 H 4.243815 2.480821 4.194383 2.185800 2.301146 15 C 3.343254 4.261823 4.261683 4.676565 4.875955 16 H 2.716881 4.258560 4.258090 4.832295 5.247554 17 H 4.332537 5.160078 5.159949 5.657297 5.731867 18 O 3.066512 3.153620 4.642769 4.342630 4.551510 19 O 3.891136 4.642561 3.153632 3.905228 3.916400 20 C 3.500706 2.954408 3.927887 3.286413 3.294814 21 H 3.897219 2.586139 4.595477 3.437844 3.404180 22 C 3.945067 3.927227 2.954987 2.952873 2.784562 23 H 4.723899 4.594520 2.586850 2.708292 2.214794 11 12 13 14 15 11 H 0.000000 12 C 2.171486 0.000000 13 H 2.250748 1.113714 0.000000 14 H 2.878989 1.106760 1.763015 0.000000 15 C 5.699348 4.676380 5.699310 4.875201 0.000000 16 H 5.748021 4.832283 5.748281 5.247081 1.097046 17 H 6.703167 5.657078 6.703048 5.731041 1.097493 18 O 5.408369 3.905255 4.898246 3.916064 1.457123 19 O 4.898306 4.342060 5.408024 4.550144 1.457126 20 C 4.391931 2.952618 4.031526 2.783704 2.288126 21 H 4.480324 2.708425 3.679277 2.214548 3.258337 22 C 4.031942 3.285622 4.391228 3.293163 2.288134 23 H 3.679597 3.436586 4.479172 3.401955 3.258353 16 17 18 19 20 16 H 0.000000 17 H 1.866476 0.000000 18 O 2.082985 2.080453 0.000000 19 O 2.082994 2.080446 2.334993 0.000000 20 C 3.000113 2.987698 1.404741 2.262258 0.000000 21 H 3.915099 3.878977 2.065555 3.322768 1.067706 22 C 3.000098 2.987725 2.262270 1.404739 1.346704 23 H 3.915046 3.879061 3.322782 2.065563 2.246566 21 22 23 21 H 0.000000 22 C 2.246568 0.000000 23 H 2.901208 1.067704 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8625898 1.0131919 0.9426169 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1294507333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400757210617E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708906 -0.000195867 0.000396633 2 6 -0.000711272 0.000196602 0.000398850 3 6 -0.008565932 0.001338583 0.006036212 4 6 -0.008558140 -0.001337287 0.006030883 5 1 0.000120657 0.000023542 -0.000073424 6 1 0.000120440 -0.000023558 -0.000073152 7 1 -0.001311382 0.000188268 0.000892526 8 1 -0.001310509 -0.000188218 0.000892109 9 6 -0.002307055 -0.000029007 0.001192846 10 1 0.000515502 0.000070035 0.000235365 11 1 -0.000318002 -0.000006748 -0.000643828 12 6 -0.002309829 0.000028408 0.001197007 13 1 -0.000318002 0.000006291 -0.000643700 14 1 0.000515370 -0.000069963 0.000236325 15 6 0.001232379 -0.000001249 0.000724166 16 1 -0.000075247 0.000000147 0.000025632 17 1 0.000157343 -0.000000366 0.000235013 18 8 0.002972285 -0.000049799 -0.000801184 19 8 0.002967481 0.000047424 -0.000795204 20 6 0.008366156 -0.000077545 -0.007279442 21 1 0.000580700 0.000013631 -0.000452460 22 6 0.008364852 0.000080108 -0.007278202 23 1 0.000581111 -0.000013433 -0.000452970 ------------------------------------------------------------------- Cartesian Forces: Max 0.008565932 RMS 0.002726198 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002847312 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.35189 # 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 -0.649314 -0.730456 1.443859 2 6 0 -0.649209 0.729968 1.444104 3 6 0 -1.221365 1.413286 0.437536 4 6 0 -1.221716 -1.413341 0.437140 5 1 0 -0.079861 -1.228186 2.225345 6 1 0 -0.079785 1.227354 2.225832 7 1 0 -1.100734 2.489946 0.333494 8 1 0 -1.101259 -2.489978 0.332682 9 6 0 -2.142245 -0.771728 -0.561258 10 1 0 -1.936241 -1.149288 -1.581298 11 1 0 -3.170931 -1.125239 -0.322915 12 6 0 -2.141795 0.772191 -0.561294 13 1 0 -3.170394 1.126313 -0.323500 14 1 0 -1.935056 1.149593 -1.581246 15 6 0 2.387819 -0.000518 0.336254 16 1 0 2.200032 -0.000950 1.417062 17 1 0 3.439194 -0.000600 0.021257 18 8 0 1.737859 1.167311 -0.244410 19 8 0 1.737387 -1.167575 -0.245440 20 6 0 0.772420 0.673654 -1.137425 21 1 0 0.259747 1.451592 -1.658733 22 6 0 0.772095 -0.672751 -1.137965 23 1 0 0.258958 -1.450019 -1.659811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460424 0.000000 3 C 2.436300 1.344421 0.000000 4 C 1.344419 2.436292 2.826627 0.000000 5 H 1.087534 2.183772 3.387723 2.129740 0.000000 6 H 2.183772 1.087536 2.129737 3.387727 2.455539 7 H 3.436230 2.129519 1.088381 3.906537 4.294856 8 H 2.129527 3.436227 3.906519 1.088378 2.493500 9 C 2.500209 2.916458 2.572915 1.501946 3.496704 10 H 3.314088 3.786967 3.339689 2.157397 4.235906 11 H 3.104174 3.594890 3.289864 2.111900 4.007360 12 C 2.916520 2.500244 1.501950 2.572930 4.002304 13 H 3.595413 3.104495 2.111928 3.290253 4.646684 14 H 3.786685 3.313945 2.157399 3.339366 4.856513 15 C 3.314178 3.314284 3.877540 3.877498 3.341448 16 H 2.941371 2.941622 3.829555 3.829289 2.712441 17 H 4.390032 4.390132 4.888065 4.888035 4.329979 18 O 3.485738 2.956424 3.046730 3.985394 3.891298 19 O 2.956543 3.485838 3.985161 3.046737 3.067709 20 C 3.264335 2.947625 2.646268 3.288067 3.956210 21 H 3.900487 3.312784 2.567002 3.846460 4.731025 22 C 2.947805 3.264170 3.287497 2.646642 3.513714 23 H 3.312929 3.900179 3.845613 2.567284 3.906206 6 7 8 9 10 6 H 0.000000 7 H 2.493475 0.000000 8 H 4.294878 4.979924 0.000000 9 C 4.002242 3.538904 2.198901 0.000000 10 H 4.856860 4.196251 2.481524 1.107010 0.000000 11 H 4.646072 4.217363 2.564344 1.113540 1.763113 12 C 3.496731 2.198894 3.538878 1.543919 2.185119 13 H 4.007638 2.564103 4.217755 2.171676 2.878116 14 H 4.235790 2.481707 4.195809 2.185126 2.298881 15 C 3.341743 4.286307 4.286150 4.682070 4.867666 16 H 2.713007 4.274780 4.274301 4.833551 5.236181 17 H 4.330270 5.187606 5.187456 5.664488 5.725642 18 O 3.067496 3.184486 4.665767 4.349192 4.544548 19 O 3.891655 4.665571 3.184475 3.912541 3.909014 20 C 3.513450 2.995200 3.959855 3.303993 3.294994 21 H 3.905817 2.626415 4.621043 3.452125 3.404840 22 C 3.956163 3.959209 2.995759 2.972502 2.785447 23 H 4.730887 4.620103 2.627115 2.726293 2.217093 11 12 13 14 15 11 H 0.000000 12 C 2.171679 0.000000 13 H 2.251553 1.113536 0.000000 14 H 2.878480 1.107012 1.763102 0.000000 15 C 5.709571 4.681889 5.709532 4.866910 0.000000 16 H 5.756629 4.833539 5.756887 5.235700 1.097001 17 H 6.713942 5.664275 6.713825 5.724817 1.097548 18 O 5.418318 3.912577 4.909062 3.908676 1.457204 19 O 4.909112 4.348621 5.417963 4.543179 1.457207 20 C 4.410155 2.972253 4.051315 2.784586 2.288177 21 H 4.493775 2.726419 3.695202 2.216837 3.258418 22 C 4.051729 3.303205 4.409445 3.293342 2.288183 23 H 3.695526 3.450881 4.492624 3.402624 3.258432 16 17 18 19 20 16 H 0.000000 17 H 1.866493 0.000000 18 O 2.083009 2.080657 0.000000 19 O 2.083018 2.080651 2.334886 0.000000 20 C 3.003093 2.984769 1.404723 2.262061 0.000000 21 H 3.916006 3.878159 2.065416 3.322777 1.067606 22 C 3.003079 2.984795 2.262072 1.404721 1.346406 23 H 3.915956 3.878235 3.322789 2.065423 2.246446 21 22 23 21 H 0.000000 22 C 2.246449 0.000000 23 H 2.901611 1.067604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563731 1.0064516 0.9377630 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6521927664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000182 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418023674279E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795813 -0.000146600 0.000412584 2 6 -0.000798023 0.000147372 0.000414601 3 6 -0.007704291 0.001017098 0.005376800 4 6 -0.007697641 -0.001016081 0.005372321 5 1 0.000076747 0.000015612 -0.000054194 6 1 0.000076512 -0.000015606 -0.000053929 7 1 -0.001192706 0.000141350 0.000813290 8 1 -0.001191896 -0.000141325 0.000812916 9 6 -0.002242665 -0.000019720 0.001121616 10 1 0.000443268 0.000062529 0.000228365 11 1 -0.000282358 -0.000009959 -0.000566055 12 6 -0.002245087 0.000019087 0.001125374 13 1 -0.000282338 0.000009545 -0.000565862 14 1 0.000443089 -0.000062465 0.000229217 15 6 0.001132437 -0.000001139 0.000691038 16 1 -0.000096548 0.000000137 0.000019751 17 1 0.000150493 -0.000000349 0.000245182 18 8 0.002976737 -0.000055860 -0.000966246 19 8 0.002972049 0.000053975 -0.000960813 20 6 0.007561827 -0.000052472 -0.006401238 21 1 0.000567362 0.000009271 -0.000446780 22 6 0.007561104 0.000054679 -0.006400687 23 1 0.000567740 -0.000009082 -0.000447249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704291 RMS 0.002458300 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003115724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.60978 # 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 -0.650871 -0.730661 1.444707 2 6 0 -0.650769 0.730175 1.444956 3 6 0 -1.235151 1.414941 0.447066 4 6 0 -1.235491 -1.414994 0.446663 5 1 0 -0.078489 -1.227931 2.224416 6 1 0 -0.078419 1.227099 2.224909 7 1 0 -1.126033 2.493573 0.350672 8 1 0 -1.126541 -2.493604 0.349853 9 6 0 -2.146364 -0.771712 -0.559182 10 1 0 -1.926919 -1.148199 -1.577080 11 1 0 -3.177759 -1.125729 -0.334568 12 6 0 -2.145918 0.772175 -0.559211 13 1 0 -3.177222 1.126795 -0.335149 14 1 0 -1.925737 1.148504 -1.577011 15 6 0 2.389867 -0.000520 0.337533 16 1 0 2.197623 -0.000948 1.417522 17 1 0 3.442572 -0.000607 0.026844 18 8 0 1.742082 1.167247 -0.245863 19 8 0 1.741603 -1.167513 -0.246886 20 6 0 0.785949 0.673540 -1.148769 21 1 0 0.272143 1.451718 -1.668433 22 6 0 0.785623 -0.672633 -1.149308 23 1 0 0.271363 -1.450142 -1.669521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437269 1.343946 0.000000 4 C 1.343944 2.437260 2.829935 0.000000 5 H 1.087586 2.183859 3.388453 2.129331 0.000000 6 H 2.183859 1.087587 2.129329 3.388456 2.455030 7 H 3.437787 2.129062 1.088414 3.911278 4.296260 8 H 2.129069 3.437784 3.911262 1.088412 2.492855 9 C 2.500751 2.917025 2.573771 1.501741 3.497522 10 H 3.306635 3.780152 3.338472 2.155177 4.227816 11 H 3.115616 3.605102 3.292367 2.113386 4.020487 12 C 2.917083 2.500783 1.501745 2.573785 4.002907 13 H 3.605618 3.115933 2.113416 3.292756 4.658138 14 H 3.779858 3.306482 2.155176 3.338146 4.848775 15 C 3.317383 3.317495 3.893108 3.893054 3.340606 16 H 2.940601 2.940855 3.838028 3.837755 2.708736 17 H 4.393130 4.393237 4.905248 4.905202 4.328224 18 O 3.490889 2.962371 3.066826 4.001687 3.892767 19 O 2.962475 3.490987 4.001463 3.066813 3.069808 20 C 3.280602 2.965598 2.679778 3.315660 3.967521 21 H 3.912336 3.326497 2.597811 3.868415 4.738959 22 C 2.965771 3.280442 3.315103 2.680135 3.526622 23 H 3.326648 3.912042 3.867586 2.598091 3.915932 6 7 8 9 10 6 H 0.000000 7 H 2.492833 0.000000 8 H 4.296280 4.987177 0.000000 9 C 4.002850 3.539915 2.198020 0.000000 10 H 4.849136 4.197636 2.482698 1.107256 0.000000 11 H 4.657535 4.216454 2.558712 1.113353 1.763219 12 C 3.497547 2.198013 3.539892 1.543888 2.184458 13 H 4.020763 2.558477 4.216848 2.171909 2.877715 14 H 4.227690 2.482881 4.197198 2.184464 2.296703 15 C 3.340910 4.310711 4.310539 4.687881 4.859790 16 H 2.709306 4.290395 4.289908 4.834424 5.224526 17 H 4.328526 5.215166 5.214994 5.672234 5.720225 18 O 3.069613 3.215756 4.688891 4.356346 4.538171 19 O 3.893125 4.688706 3.215721 3.920520 3.902287 20 C 3.526367 3.035872 3.991777 3.321871 3.295730 21 H 3.915541 2.667797 4.647081 3.467457 3.406433 22 C 3.967480 3.991144 3.036410 2.992426 2.786940 23 H 4.738835 4.646158 2.668486 2.745637 2.220846 11 12 13 14 15 11 H 0.000000 12 C 2.171912 0.000000 13 H 2.252524 1.113349 0.000000 14 H 2.878083 1.107258 1.763209 0.000000 15 C 5.719815 4.687703 5.719775 4.859031 0.000000 16 H 5.764519 4.834412 5.764773 5.224037 1.096966 17 H 6.724976 5.672026 6.724860 5.719402 1.097595 18 O 5.428669 3.920563 4.920280 3.901949 1.457277 19 O 4.920321 4.355773 5.428303 4.536800 1.457280 20 C 4.428462 2.992182 4.071135 2.786077 2.288232 21 H 4.508243 2.745756 3.712322 2.220580 3.258474 22 C 4.071547 3.321087 4.427746 3.294078 2.288238 23 H 3.712652 3.466227 4.507093 3.404228 3.258486 16 17 18 19 20 16 H 0.000000 17 H 1.866517 0.000000 18 O 2.083037 2.080846 0.000000 19 O 2.083046 2.080839 2.334760 0.000000 20 C 3.005595 2.982312 1.404697 2.261890 0.000000 21 H 3.916737 3.877478 2.065272 3.322722 1.067525 22 C 3.005582 2.982336 2.261899 1.404696 1.346174 23 H 3.916692 3.877547 3.322731 2.065279 2.246332 21 22 23 21 H 0.000000 22 C 2.246335 0.000000 23 H 2.901861 1.067523 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504211 0.9995569 0.9327869 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1708766516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000196 0.000000 0.000063 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433581215898E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000886884 -0.000110599 0.000429709 2 6 -0.000888923 0.000111389 0.000431539 3 6 -0.006899532 0.000760998 0.004766067 4 6 -0.006893855 -0.000760210 0.004762303 5 1 0.000040004 0.000010111 -0.000037602 6 1 0.000039766 -0.000010089 -0.000037350 7 1 -0.001071554 0.000101210 0.000731676 8 1 -0.001070815 -0.000101207 0.000731346 9 6 -0.002163532 -0.000014055 0.001056839 10 1 0.000373994 0.000055016 0.000219174 11 1 -0.000250499 -0.000011127 -0.000490660 12 6 -0.002165654 0.000013408 0.001060208 13 1 -0.000250473 0.000010754 -0.000490424 14 1 0.000373784 -0.000054956 0.000219921 15 6 0.001035330 -0.000001036 0.000658817 16 1 -0.000115212 0.000000128 0.000013734 17 1 0.000142721 -0.000000331 0.000253274 18 8 0.002967389 -0.000054313 -0.001100659 19 8 0.002962917 0.000052843 -0.001095809 20 6 0.006815692 -0.000035315 -0.005610918 21 1 0.000544824 0.000006230 -0.000429975 22 6 0.006815345 0.000037202 -0.005610809 23 1 0.000545167 -0.000006051 -0.000430401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899532 RMS 0.002213546 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003376074 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.86765 # 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 -0.652793 -0.730821 1.445691 2 6 0 -0.652695 0.730336 1.445943 3 6 0 -1.248864 1.416305 0.456438 4 6 0 -1.249192 -1.416356 0.456028 5 1 0 -0.077816 -1.227755 2.223760 6 1 0 -0.077752 1.226924 2.224259 7 1 0 -1.151187 2.496730 0.367758 8 1 0 -1.151677 -2.496760 0.366930 9 6 0 -2.150774 -0.771688 -0.557000 10 1 0 -1.918217 -1.147163 -1.572615 11 1 0 -3.184579 -1.126274 -0.345718 12 6 0 -2.150333 0.772149 -0.557022 13 1 0 -3.184042 1.127331 -0.346294 14 1 0 -1.917041 1.147469 -1.572528 15 6 0 2.391947 -0.000522 0.338890 16 1 0 2.194509 -0.000945 1.417918 17 1 0 3.446162 -0.000616 0.033225 18 8 0 1.746755 1.167181 -0.247669 19 8 0 1.746269 -1.167449 -0.248685 20 6 0 0.799502 0.673452 -1.159824 21 1 0 0.285296 1.451789 -1.678717 22 6 0 0.799176 -0.672541 -1.160364 23 1 0 0.284524 -1.450208 -1.679816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438046 1.343536 0.000000 4 C 1.343534 2.438038 2.832661 0.000000 5 H 1.087628 2.183943 3.389075 2.128983 0.000000 6 H 2.183943 1.087629 2.128981 3.389078 2.454679 7 H 3.439102 2.128644 1.088450 3.915309 4.297518 8 H 2.128651 3.439099 3.915295 1.088448 2.492262 9 C 2.501277 2.917549 2.574453 1.501557 3.498254 10 H 3.299214 3.773359 3.337133 2.153010 4.219720 11 H 3.126576 3.614898 3.294716 2.114869 4.032927 12 C 2.917602 2.501306 1.501560 2.574467 4.003460 13 H 3.615406 3.126888 2.114899 3.295104 4.669073 14 H 3.773055 3.299051 2.153007 3.336805 4.841099 15 C 3.320961 3.321079 3.908545 3.908478 3.340444 16 H 2.939492 2.939750 3.845758 3.845478 2.705163 17 H 4.396554 4.396668 4.922402 4.922340 4.326978 18 O 3.496814 2.969262 3.087322 4.018153 3.895220 19 O 2.969351 3.496910 4.017935 3.087290 3.073093 20 C 3.296946 2.983645 2.712921 3.342967 3.979060 21 H 3.925012 3.341231 2.629410 3.890765 4.747750 22 C 2.983812 3.296791 3.342423 2.713263 3.539728 23 H 3.341388 3.924732 3.889955 2.629688 3.926663 6 7 8 9 10 6 H 0.000000 7 H 2.492242 0.000000 8 H 4.297536 4.993490 0.000000 9 C 4.003408 3.540749 2.197206 0.000000 10 H 4.841472 4.198968 2.484116 1.107492 0.000000 11 H 4.668480 4.215435 2.553192 1.113160 1.763345 12 C 3.498276 2.197200 3.540730 1.543837 2.183819 13 H 4.033199 2.552963 4.215831 2.172167 2.877411 14 H 4.219584 2.484300 4.198534 2.183826 2.294632 15 C 3.340757 4.334848 4.334659 4.694000 4.852438 16 H 2.705738 4.305217 4.304722 4.834855 5.212640 17 H 4.327292 5.242544 5.242349 5.680547 5.715755 18 O 3.072918 3.247232 4.712017 4.364130 4.532514 19 O 3.895578 4.711843 3.247174 3.929202 3.896365 20 C 3.539481 3.076206 4.023472 3.340054 3.297125 21 H 3.926270 2.709880 4.673393 3.483753 3.408999 22 C 3.979026 4.022854 3.076724 3.012654 2.789165 23 H 4.747640 4.672488 2.710557 2.766186 2.226072 11 12 13 14 15 11 H 0.000000 12 C 2.172171 0.000000 13 H 2.253605 1.113155 0.000000 14 H 2.877781 1.107494 1.763334 0.000000 15 C 5.730066 4.693824 5.730025 4.851678 0.000000 16 H 5.771600 4.834843 5.771850 5.212145 1.096942 17 H 6.736278 5.680344 6.736164 5.714935 1.097634 18 O 5.439449 3.929254 4.931943 3.896028 1.457346 19 O 4.931975 4.363555 5.439072 4.531142 1.457348 20 C 4.446874 3.012414 4.091022 2.788301 2.288289 21 H 4.523641 2.766297 3.730540 2.225798 3.258516 22 C 4.091433 3.339274 4.446152 3.295474 2.288295 23 H 3.730875 3.482537 4.522492 3.406806 3.258526 16 17 18 19 20 16 H 0.000000 17 H 1.866550 0.000000 18 O 2.083070 2.081018 0.000000 19 O 2.083078 2.081012 2.334631 0.000000 20 C 3.007592 2.980359 1.404665 2.261738 0.000000 21 H 3.917228 3.877022 2.065130 3.322626 1.067458 22 C 3.007579 2.980382 2.261746 1.404663 1.345993 23 H 3.917188 3.877084 3.322633 2.065136 2.246225 21 22 23 21 H 0.000000 22 C 2.246227 0.000000 23 H 2.901997 1.067456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447192 0.9925069 0.9276772 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6850465437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447560888895E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.16D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977175 -0.000084167 0.000448751 2 6 -0.000979037 0.000084954 0.000450390 3 6 -0.006151254 0.000560901 0.004202582 4 6 -0.006146403 -0.000560296 0.004199417 5 1 0.000009055 0.000006458 -0.000022977 6 1 0.000008822 -0.000006425 -0.000022739 7 1 -0.000951862 0.000068222 0.000650319 8 1 -0.000951195 -0.000068240 0.000650030 9 6 -0.002075056 -0.000010968 0.000999044 10 1 0.000308854 0.000047893 0.000208098 11 1 -0.000222540 -0.000011058 -0.000418943 12 6 -0.002076922 0.000010329 0.001002035 13 1 -0.000222518 0.000010723 -0.000418683 14 1 0.000308630 -0.000047839 0.000208744 15 6 0.000942932 -0.000000943 0.000626866 16 1 -0.000130740 0.000000120 0.000007526 17 1 0.000134067 -0.000000311 0.000258968 18 8 0.002943281 -0.000048480 -0.001204738 19 8 0.002939108 0.000047350 -0.001200476 20 6 0.006128799 -0.000023593 -0.004906046 21 1 0.000516086 0.000004069 -0.000405793 22 6 0.006128678 0.000025203 -0.004906203 23 1 0.000516392 -0.000003901 -0.000406171 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151254 RMS 0.001991299 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003608418 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.12553 # 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 -0.655141 -0.730943 1.446835 2 6 0 -0.655048 0.730461 1.447091 3 6 0 -1.262470 1.417413 0.465625 4 6 0 -1.262788 -1.417464 0.465209 5 1 0 -0.077868 -1.227637 2.223402 6 1 0 -0.077811 1.226807 2.223908 7 1 0 -1.175980 2.499428 0.384588 8 1 0 -1.176453 -2.499458 0.383753 9 6 0 -2.155483 -0.771657 -0.554694 10 1 0 -1.910257 -1.146185 -1.567921 11 1 0 -3.191410 -1.126850 -0.356243 12 6 0 -2.155045 0.772117 -0.554709 13 1 0 -3.190872 1.127899 -0.356811 14 1 0 -1.909086 1.146493 -1.567818 15 6 0 2.394057 -0.000524 0.340328 16 1 0 2.190644 -0.000941 1.418234 17 1 0 3.449963 -0.000624 0.040453 18 8 0 1.751907 1.167120 -0.249841 19 8 0 1.751415 -1.167390 -0.250850 20 6 0 0.813080 0.673383 -1.170599 21 1 0 0.299106 1.451818 -1.689460 22 6 0 0.812754 -0.672469 -1.171140 23 1 0 0.298341 -1.450233 -1.690569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438659 1.343183 0.000000 4 C 1.343181 2.438651 2.834877 0.000000 5 H 1.087660 2.184020 3.389594 2.128688 0.000000 6 H 2.184019 1.087661 2.128686 3.389596 2.454443 7 H 3.440195 2.128269 1.088487 3.918683 4.298616 8 H 2.128275 3.440192 3.918671 1.088485 2.491732 9 C 2.501759 2.918014 2.574986 1.501390 3.498888 10 H 3.291883 3.766649 3.335712 2.150913 4.211700 11 H 3.136956 3.624189 3.296901 2.116323 4.044610 12 C 2.918062 2.501786 1.501393 2.574999 4.003946 13 H 3.624688 3.137263 2.116354 3.297286 4.679406 14 H 3.766334 3.291712 2.150907 3.335382 4.833549 15 C 3.324978 3.325102 3.923829 3.923752 3.340986 16 H 2.938063 2.938323 3.852686 3.852400 2.701707 17 H 4.400359 4.400481 4.939497 4.939420 4.326248 18 O 3.503603 2.977194 3.108217 4.034818 3.898701 19 O 2.977269 3.503698 4.034606 3.108166 3.077634 20 C 3.313423 3.001826 2.745673 3.369976 3.990854 21 H 3.938449 3.356891 2.661597 3.913424 4.757318 22 C 3.001987 3.313273 3.369445 2.746002 3.553074 23 H 3.357054 3.938183 3.912633 2.661874 3.938306 6 7 8 9 10 6 H 0.000000 7 H 2.491714 0.000000 8 H 4.298631 4.998886 0.000000 9 C 4.003899 3.541422 2.196469 0.000000 10 H 4.833933 4.200231 2.485729 1.107717 0.000000 11 H 4.678822 4.214342 2.547881 1.112965 1.763489 12 C 3.498908 2.196463 3.541406 1.543774 2.183209 13 H 4.044879 2.547656 4.214740 2.172441 2.877189 14 H 4.211556 2.485913 4.199802 2.183216 2.292678 15 C 3.341309 4.358541 4.358336 4.700428 4.845727 16 H 2.702288 4.319077 4.318573 4.834797 5.200586 17 H 4.326575 5.269539 5.269322 5.689439 5.712366 18 O 3.077477 3.278730 4.735032 4.372584 4.527710 19 O 3.899060 4.734868 3.278648 3.938626 3.891396 20 C 3.552836 3.115992 4.054772 3.358549 3.299281 21 H 3.937911 2.752279 4.699794 3.500934 3.412575 22 C 3.990827 4.054168 3.116492 3.033195 2.792244 23 H 4.757222 4.698906 2.752944 2.787818 2.232799 11 12 13 14 15 11 H 0.000000 12 C 2.172445 0.000000 13 H 2.254749 1.112960 0.000000 14 H 2.877561 1.107719 1.763479 0.000000 15 C 5.740319 4.700255 5.740276 4.844967 0.000000 16 H 5.777797 4.834784 5.778043 5.200086 1.096932 17 H 6.747858 5.689241 6.747745 5.711551 1.097662 18 O 5.450689 3.938687 4.944092 3.891061 1.457412 19 O 4.944114 4.372007 5.450300 4.526336 1.457414 20 C 4.465418 3.032959 4.111018 2.791380 2.288349 21 H 4.539900 2.787922 3.749776 2.232516 3.258551 22 C 4.111429 3.357774 4.464691 3.297633 2.288354 23 H 3.750116 3.499732 4.538753 3.410394 3.258561 16 17 18 19 20 16 H 0.000000 17 H 1.866592 0.000000 18 O 2.083106 2.081175 0.000000 19 O 2.083114 2.081170 2.334510 0.000000 20 C 3.009062 2.978940 1.404624 2.261605 0.000000 21 H 3.917421 3.876866 2.064991 3.322506 1.067402 22 C 3.009051 2.978960 2.261611 1.404623 1.345852 23 H 3.917386 3.876922 3.322512 2.064997 2.246123 21 22 23 21 H 0.000000 22 C 2.246126 0.000000 23 H 2.902051 1.067400 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392516 0.9853017 0.9224243 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1941879959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460095640083E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061976 -0.000064569 0.000469957 2 6 -0.001063658 0.000065333 0.000471417 3 6 -0.005459049 0.000407382 0.003685084 4 6 -0.005454892 -0.000406926 0.003682418 5 1 -0.000017084 0.000004147 -0.000009850 6 1 -0.000017303 -0.000004107 -0.000009634 7 1 -0.000836531 0.000042249 0.000571206 8 1 -0.000835936 -0.000042281 0.000570955 9 6 -0.001981180 -0.000009476 0.000947424 10 1 0.000248650 0.000041340 0.000195407 11 1 -0.000198394 -0.000010307 -0.000351838 12 6 -0.001982824 0.000008857 0.000950052 13 1 -0.000198381 0.000010007 -0.000351573 14 1 0.000248421 -0.000041287 0.000195960 15 6 0.000856622 -0.000000856 0.000594283 16 1 -0.000142776 0.000000115 0.000001064 17 1 0.000124574 -0.000000293 0.000261971 18 8 0.002903429 -0.000040844 -0.001279327 19 8 0.002899616 0.000039986 -0.001275654 20 6 0.005500785 -0.000015626 -0.004282300 21 1 0.000483425 0.000002505 -0.000377058 22 6 0.005500776 0.000017002 -0.004282584 23 1 0.000483687 -0.000002351 -0.000377380 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500785 RMS 0.001790581 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 = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003794158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.38340 # 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 -0.657975 -0.731037 1.448168 2 6 0 -0.657886 0.730556 1.448427 3 6 0 -1.275929 1.418302 0.474595 4 6 0 -1.276237 -1.418352 0.474171 5 1 0 -0.078685 -1.227556 2.223378 6 1 0 -0.078634 1.226728 2.223890 7 1 0 -1.200202 2.501689 0.401001 8 1 0 -1.200658 -2.501719 0.400158 9 6 0 -2.160498 -0.771624 -0.552248 10 1 0 -1.903157 -1.145267 -1.563026 11 1 0 -3.198271 -1.127440 -0.366020 12 6 0 -2.160064 0.772082 -0.552257 13 1 0 -3.197732 1.128480 -0.366580 14 1 0 -1.901992 1.145577 -1.562906 15 6 0 2.396196 -0.000527 0.341845 16 1 0 2.185999 -0.000938 1.418453 17 1 0 3.453970 -0.000633 0.048559 18 8 0 1.757566 1.167067 -0.252388 19 8 0 1.757066 -1.167338 -0.253390 20 6 0 0.826682 0.673330 -1.181102 21 1 0 0.313474 1.451817 -1.700546 22 6 0 0.826355 -0.672412 -1.181643 23 1 0 0.312717 -1.450228 -1.701664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439133 1.342878 0.000000 4 C 1.342877 2.439126 2.836654 0.000000 5 H 1.087686 2.184085 3.390016 2.128440 0.000000 6 H 2.184084 1.087687 2.128439 3.390017 2.454284 7 H 3.441087 2.127938 1.088521 3.921461 4.299550 8 H 2.127944 3.441085 3.921450 1.088519 2.491274 9 C 2.502176 2.918405 2.575392 1.501237 3.499417 10 H 3.284715 3.760087 3.334246 2.148901 4.203847 11 H 3.146667 3.632894 3.298914 2.117727 4.055468 12 C 2.918448 2.502199 1.501240 2.575404 4.004354 13 H 3.633384 3.146969 2.117758 3.299297 4.689056 14 H 3.759764 3.284535 2.148894 3.333914 4.826195 15 C 3.329498 3.329628 3.938934 3.938845 3.342275 16 H 2.936344 2.936608 3.858764 3.858472 2.698387 17 H 4.404598 4.404728 4.956493 4.956403 4.326064 18 O 3.511343 2.986256 3.129491 4.051696 3.903263 19 O 2.986316 3.511435 4.051488 3.129422 3.083503 20 C 3.330092 3.020206 2.778001 3.396665 4.002942 21 H 3.952589 3.373395 2.694172 3.936298 4.767600 22 C 3.020361 3.329949 3.396146 2.778316 3.566715 23 H 3.373562 3.952336 3.935526 2.694448 3.950790 6 7 8 9 10 6 H 0.000000 7 H 2.491258 0.000000 8 H 4.299564 5.003408 0.000000 9 C 4.004312 3.541952 2.195814 0.000000 10 H 4.826591 4.201408 2.487480 1.107928 0.000000 11 H 4.688483 4.213214 2.542859 1.112771 1.763650 12 C 3.499436 2.195809 3.541938 1.543706 2.182632 13 H 4.055732 2.542638 4.213613 2.172722 2.877035 14 H 4.203695 2.487665 4.200982 2.182639 2.290844 15 C 3.342608 4.381627 4.381406 4.707170 4.839772 16 H 2.698973 4.331825 4.331313 4.834217 5.188439 17 H 4.326404 5.295956 5.295716 5.698916 5.710184 18 O 3.083366 3.310065 4.757824 4.381742 4.523886 19 O 3.903622 4.757670 3.309959 3.948824 3.887527 20 C 3.566486 3.155029 4.085514 3.377365 3.302299 21 H 3.950394 2.794628 4.726098 3.518922 3.417193 22 C 4.002924 4.084925 3.155510 3.054058 2.796298 23 H 4.767518 4.725227 2.795281 2.810418 2.241053 11 12 13 14 15 11 H 0.000000 12 C 2.172726 0.000000 13 H 2.255919 1.112767 0.000000 14 H 2.877408 1.107931 1.763641 0.000000 15 C 5.750571 4.707000 5.750526 4.839013 0.000000 16 H 5.783054 4.834204 5.783294 5.187935 1.096935 17 H 6.759725 5.698724 6.759614 5.709374 1.097681 18 O 5.462416 3.948894 4.956764 3.887195 1.457476 19 O 4.956778 4.381162 5.462016 4.522512 1.457478 20 C 4.484125 3.053826 4.131164 2.795435 2.288411 21 H 4.556959 2.810516 3.769958 2.240763 3.258588 22 C 4.131575 3.376595 4.483394 3.300655 2.288416 23 H 3.770302 3.517733 4.555813 3.415024 3.258596 16 17 18 19 20 16 H 0.000000 17 H 1.866644 0.000000 18 O 2.083147 2.081316 0.000000 19 O 2.083154 2.081311 2.334405 0.000000 20 C 3.009995 2.978076 1.404575 2.261487 0.000000 21 H 3.917270 3.877073 2.064860 3.322377 1.067355 22 C 3.009985 2.978094 2.261493 1.404574 1.345742 23 H 3.917239 3.877122 3.322382 2.064865 2.246028 21 22 23 21 H 0.000000 22 C 2.246031 0.000000 23 H 2.902045 1.067354 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340013 0.9779435 0.9170216 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6978351510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471317401855E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137109 -0.000049756 0.000493049 2 6 -0.001138612 0.000050478 0.000494337 3 6 -0.004822550 0.000291596 0.003212535 4 6 -0.004818977 -0.000291262 0.003210286 5 1 -0.000039050 0.000002761 0.000002028 6 1 -0.000039256 -0.000002718 0.000002220 7 1 -0.000727675 0.000022790 0.000495866 8 1 -0.000727147 -0.000022829 0.000495649 9 6 -0.001884602 -0.000008783 0.000900435 10 1 0.000193912 0.000035391 0.000181389 11 1 -0.000177843 -0.000009236 -0.000290046 12 6 -0.001886050 0.000008198 0.000902714 13 1 -0.000177839 0.000008974 -0.000289792 14 1 0.000193692 -0.000035344 0.000181859 15 6 0.000777402 -0.000000765 0.000560097 16 1 -0.000151081 0.000000102 -0.000005681 17 1 0.000114305 -0.000000269 0.000262039 18 8 0.002847102 -0.000033092 -0.001325736 19 8 0.002843650 0.000032454 -0.001322626 20 6 0.004930148 -0.000010263 -0.003734108 21 1 0.000448585 0.000001355 -0.000345910 22 6 0.004930191 0.000011433 -0.003734422 23 1 0.000448805 -0.000001215 -0.000346182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930191 RMS 0.001610160 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003916976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.64127 # 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 -0.661347 -0.731106 1.449721 2 6 0 -0.661262 0.730627 1.449984 3 6 0 -1.289192 1.419005 0.483308 4 6 0 -1.289490 -1.419053 0.482879 5 1 0 -0.080308 -1.227499 2.223731 6 1 0 -0.080264 1.226672 2.224249 7 1 0 -1.223654 2.503545 0.416837 8 1 0 -1.224092 -2.503576 0.415987 9 6 0 -2.165826 -0.771590 -0.549649 10 1 0 -1.897032 -1.144410 -1.557963 11 1 0 -3.205184 -1.128027 -0.374932 12 6 0 -2.165396 0.772047 -0.549652 13 1 0 -3.204645 1.129059 -0.375485 14 1 0 -1.895874 1.144721 -1.557828 15 6 0 2.398365 -0.000529 0.343438 16 1 0 2.180570 -0.000935 1.418551 17 1 0 3.458171 -0.000642 0.057552 18 8 0 1.763747 1.167023 -0.255311 19 8 0 1.763240 -1.167296 -0.256307 20 6 0 0.840304 0.673288 -1.191342 21 1 0 0.328306 1.451796 -1.711866 22 6 0 0.839977 -0.672367 -1.191884 23 1 0 0.327555 -1.450202 -1.712994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461734 0.000000 3 C 2.439492 1.342617 0.000000 4 C 1.342616 2.439485 2.838058 0.000000 5 H 1.087706 2.184136 3.390347 2.128234 0.000000 6 H 2.184135 1.087707 2.128233 3.390348 2.454171 7 H 3.441803 2.127655 1.088551 3.923707 4.300325 8 H 2.127659 3.441801 3.923698 1.088550 2.490893 9 C 2.502514 2.918716 2.575693 1.501095 3.499839 10 H 3.277789 3.753750 3.332769 2.146992 4.196260 11 H 3.155631 3.640941 3.300753 2.119061 4.065439 12 C 2.918754 2.502534 1.501098 2.575704 4.004676 13 H 3.641422 3.155928 2.119092 3.301133 4.697954 14 H 3.753417 3.277602 2.146982 3.332435 4.819118 15 C 3.334584 3.334720 3.953824 3.953724 3.344366 16 H 2.934385 2.934652 3.863956 3.863659 2.695245 17 H 4.409325 4.409462 4.973342 4.973237 4.326471 18 O 3.520101 2.996522 3.151110 4.068781 3.908955 19 O 2.996567 3.520192 4.068578 3.151022 3.090774 20 C 3.347013 3.038847 2.809858 3.423001 4.015376 21 H 3.967381 3.390667 2.726934 3.959286 4.778547 22 C 3.038997 3.346876 3.422494 2.810161 3.580715 23 H 3.390839 3.967141 3.958530 2.727208 3.964057 6 7 8 9 10 6 H 0.000000 7 H 2.490880 0.000000 8 H 4.300337 5.007121 0.000000 9 C 4.004639 3.542358 2.195242 0.000000 10 H 4.819523 4.202482 2.489309 1.108125 0.000000 11 H 4.697390 4.212088 2.538191 1.112582 1.763829 12 C 3.499855 2.195238 3.542346 1.543637 2.182090 13 H 4.065698 2.537974 4.212488 2.173004 2.876937 14 H 4.196101 2.489496 4.202060 2.182097 2.289131 15 C 3.344709 4.403952 4.403715 4.714232 4.834690 16 H 2.695837 4.343338 4.342818 4.833102 5.176293 17 H 4.326824 5.321609 5.321348 5.708975 5.709317 18 O 3.090656 3.341054 4.780285 4.391628 4.521165 19 O 3.909316 4.780139 3.340925 3.959822 3.884897 20 C 3.580494 3.193118 4.115544 3.396507 3.306274 21 H 3.963662 2.836571 4.752122 3.537638 3.422878 22 C 4.015365 4.114970 3.193581 3.075250 2.801439 23 H 4.778478 4.751268 2.837211 2.833872 2.250852 11 12 13 14 15 11 H 0.000000 12 C 2.173009 0.000000 13 H 2.257086 1.112578 0.000000 14 H 2.877311 1.108128 1.763820 0.000000 15 C 5.760823 4.714064 5.760776 4.833933 0.000000 16 H 5.787336 4.833089 5.787572 5.175786 1.096952 17 H 6.771879 5.708788 6.771770 5.708513 1.097688 18 O 5.474655 3.959900 4.969990 3.884569 1.457538 19 O 4.969995 4.391046 5.474242 4.519790 1.457540 20 C 4.503025 3.075021 4.151501 2.800577 2.288478 21 H 4.574760 2.833964 3.791018 2.250555 3.258630 22 C 4.151911 3.395742 4.502290 3.304634 2.288482 23 H 3.791366 3.536462 4.573615 3.420722 3.258637 16 17 18 19 20 16 H 0.000000 17 H 1.866704 0.000000 18 O 2.083190 2.081442 0.000000 19 O 2.083197 2.081437 2.334319 0.000000 20 C 3.010387 2.977776 1.404519 2.261383 0.000000 21 H 3.916736 3.877690 2.064738 3.322248 1.067315 22 C 3.010378 2.977792 2.261388 1.404519 1.345656 23 H 3.916709 3.877733 3.322251 2.064743 2.245940 21 22 23 21 H 0.000000 22 C 2.245942 0.000000 23 H 2.901998 1.067314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289514 0.9704375 0.9114660 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1956669680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481354696614E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199088 -0.000038283 0.000517099 2 6 -0.001200427 0.000038949 0.000518220 3 6 -0.004241494 0.000205669 0.002784153 4 6 -0.004238413 -0.000205426 0.002782248 5 1 -0.000057246 0.000001974 0.000012736 6 1 -0.000057432 -0.000001930 0.000012905 7 1 -0.000626771 0.000009091 0.000425443 8 1 -0.000626305 -0.000009137 0.000425254 9 6 -0.001786981 -0.000008328 0.000856266 10 1 0.000145018 0.000030026 0.000166408 11 1 -0.000160563 -0.000008074 -0.000234083 12 6 -0.001788248 0.000007785 0.000858215 13 1 -0.000160569 0.000007842 -0.000233852 14 1 0.000144816 -0.000029982 0.000166802 15 6 0.000705983 -0.000000688 0.000523432 16 1 -0.000155557 0.000000098 -0.000012693 17 1 0.000103389 -0.000000249 0.000259016 18 8 0.002773976 -0.000026263 -0.001345771 19 8 0.002770925 0.000025790 -0.001343177 20 6 0.004414468 -0.000006696 -0.003255056 21 1 0.000412924 0.000000500 -0.000313996 22 6 0.004414498 0.000007703 -0.003255356 23 1 0.000413097 -0.000000372 -0.000314212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414498 RMS 0.001448614 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003966577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.89913 # 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 -0.665301 -0.731158 1.451526 2 6 0 -0.665220 0.730680 1.451792 3 6 0 -1.302210 1.419550 0.491728 4 6 0 -1.302498 -1.419598 0.491293 5 1 0 -0.082777 -1.227454 2.224502 6 1 0 -0.082740 1.226628 2.225027 7 1 0 -1.246149 2.505037 0.431948 8 1 0 -1.246571 -2.505068 0.431091 9 6 0 -2.171470 -0.771558 -0.546889 10 1 0 -1.891986 -1.143613 -1.552775 11 1 0 -3.212171 -1.128600 -0.382875 12 6 0 -2.171045 0.772013 -0.546886 13 1 0 -3.211632 1.129624 -0.383421 14 1 0 -1.890835 1.143926 -1.552625 15 6 0 2.400570 -0.000531 0.345092 16 1 0 2.174379 -0.000932 1.418502 17 1 0 3.462550 -0.000651 0.067406 18 8 0 1.770454 1.166990 -0.258602 19 8 0 1.769940 -1.167264 -0.259592 20 6 0 0.853939 0.673256 -1.201326 21 1 0 0.343505 1.451760 -1.723321 22 6 0 0.853612 -0.672332 -1.201869 23 1 0 0.342760 -1.450162 -1.724456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439756 1.342394 0.000000 4 C 1.342393 2.439750 2.839149 0.000000 5 H 1.087721 2.184172 3.390598 2.128063 0.000000 6 H 2.184171 1.087722 2.128062 3.390598 2.454082 7 H 3.442366 2.127417 1.088576 3.925489 4.300950 8 H 2.127421 3.442364 3.925481 1.088576 2.490590 9 C 2.502766 2.918945 2.575907 1.500963 3.500155 10 H 3.271192 3.747713 3.331311 2.145199 4.189044 11 H 3.163785 3.648272 3.302417 2.120307 4.074469 12 C 2.918979 2.502785 1.500966 2.575917 4.004912 13 H 3.648745 3.164076 2.120339 3.302794 4.706040 14 H 3.747372 3.270998 2.145188 3.330976 4.812402 15 C 3.340295 3.340437 3.968464 3.968355 3.347318 16 H 2.932251 2.932522 3.868248 3.867946 2.692349 17 H 4.414587 4.414732 4.989986 4.989868 4.327523 18 O 3.529930 3.008043 3.173018 4.086052 3.915819 19 O 3.008075 3.530019 4.085853 3.172913 3.099501 20 C 3.364237 3.057806 2.841191 3.448945 4.028205 21 H 3.982772 3.408640 2.759684 3.982278 4.790116 22 C 3.057951 3.364107 3.448450 2.841482 3.595136 23 H 3.408815 3.982544 3.981538 2.759956 3.978059 6 7 8 9 10 6 H 0.000000 7 H 2.490579 0.000000 8 H 4.300961 5.010106 0.000000 9 C 4.004879 3.542657 2.194753 0.000000 10 H 4.812816 4.203437 2.491153 1.108307 0.000000 11 H 4.705486 4.210998 2.533928 1.112402 1.764023 12 C 3.500170 2.194749 3.542648 1.543571 2.181585 13 H 4.074723 2.533715 4.211399 2.173281 2.876884 14 H 4.188879 2.491341 4.203018 2.181592 2.287539 15 C 3.347671 4.425378 4.425126 4.721617 4.830587 16 H 2.692948 4.353525 4.352996 4.831462 5.164255 17 H 4.327889 5.346327 5.346045 5.719602 5.709852 18 O 3.099403 3.371517 4.802305 4.402255 4.519651 19 O 3.916181 4.802168 3.371365 3.971629 3.883631 20 C 3.594925 3.230073 4.144716 3.415974 3.311289 21 H 3.977665 2.877773 4.777690 3.556998 3.429645 22 C 4.028203 4.144156 3.230519 3.096768 2.807766 23 H 4.790060 4.776852 2.878399 2.858063 2.262198 11 12 13 14 15 11 H 0.000000 12 C 2.173286 0.000000 13 H 2.258225 1.112397 0.000000 14 H 2.877259 1.108309 1.764015 0.000000 15 C 5.771078 4.721452 5.771030 4.829831 0.000000 16 H 5.790640 4.831449 5.790871 5.163745 1.096983 17 H 6.784315 5.719420 6.784208 5.709054 1.097685 18 O 5.487416 3.971717 4.983790 3.883306 1.457600 19 O 4.983786 4.401670 5.486993 4.518275 1.457602 20 C 4.522145 3.096542 4.172062 2.806907 2.288551 21 H 4.593243 2.858149 3.812886 2.261896 3.258680 22 C 4.172472 3.415214 4.521406 3.309655 2.288555 23 H 3.813237 3.555834 4.592099 3.427501 3.258687 16 17 18 19 20 16 H 0.000000 17 H 1.866774 0.000000 18 O 2.083237 2.081552 0.000000 19 O 2.083243 2.081548 2.334255 0.000000 20 C 3.010247 2.978034 1.404458 2.261291 0.000000 21 H 3.915796 3.878743 2.064626 3.322124 1.067281 22 C 3.010240 2.978048 2.261296 1.404458 1.345588 23 H 3.915773 3.878781 3.322127 2.064631 2.245857 21 22 23 21 H 0.000000 22 C 2.245860 0.000000 23 H 2.901922 1.067280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240856 0.9627932 0.9057595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6875927185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490330541382E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245327 -0.000029119 0.000540616 2 6 -0.001246517 0.000029721 0.000541583 3 6 -0.003715384 0.000142896 0.002399191 4 6 -0.003712718 -0.000142725 0.002397569 5 1 -0.000071930 0.000001546 0.000022230 6 1 -0.000072097 -0.000001503 0.000022378 7 1 -0.000534852 0.000000260 0.000360825 8 1 -0.000534441 -0.000000309 0.000360658 9 6 -0.001689246 -0.000007759 0.000813301 10 1 0.000102206 0.000025198 0.000150830 11 1 -0.000146117 -0.000006951 -0.000184333 12 6 -0.001690346 0.000007263 0.000814940 13 1 -0.000146131 0.000006751 -0.000184133 14 1 0.000102030 -0.000025160 0.000151157 15 6 0.000642794 -0.000000612 0.000483686 16 1 -0.000156223 0.000000092 -0.000019865 17 1 0.000092021 -0.000000227 0.000252837 18 8 0.002684339 -0.000020869 -0.001341648 19 8 0.002681674 0.000020522 -0.001339521 20 6 0.003950574 -0.000004369 -0.002838393 21 1 0.000377498 -0.000000140 -0.000282551 22 6 0.003950564 0.000005239 -0.002838639 23 1 0.000377628 0.000000255 -0.000282717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950574 RMS 0.001304361 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003944248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.15698 # 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 -0.669864 -0.731194 1.453613 2 6 0 -0.669787 0.730719 1.453882 3 6 0 -1.314930 1.419967 0.499818 4 6 0 -1.315209 -1.420015 0.499378 5 1 0 -0.086118 -1.227412 2.225732 6 1 0 -0.086088 1.226588 2.226263 7 1 0 -1.267526 2.506210 0.446201 8 1 0 -1.267932 -2.506241 0.445337 9 6 0 -2.177430 -0.771528 -0.543964 10 1 0 -1.888100 -1.142878 -1.547506 11 1 0 -3.219250 -1.129149 -0.389767 12 6 0 -2.177008 0.771981 -0.543955 13 1 0 -3.218711 1.130165 -0.390305 14 1 0 -1.886955 1.143192 -1.547344 15 6 0 2.402817 -0.000533 0.346787 16 1 0 2.167484 -0.000928 1.418276 17 1 0 3.467084 -0.000661 0.078059 18 8 0 1.777679 1.166967 -0.262244 19 8 0 1.777158 -1.167242 -0.263228 20 6 0 0.867576 0.673232 -1.211063 21 1 0 0.358977 1.451714 -1.734818 22 6 0 0.867250 -0.672304 -1.211607 23 1 0 0.358238 -1.450112 -1.735960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439944 1.342204 0.000000 4 C 1.342203 2.439939 2.839982 0.000000 5 H 1.087732 2.184193 3.390778 2.127924 0.000000 6 H 2.184192 1.087733 2.127924 3.390778 2.454000 7 H 3.442798 2.127224 1.088598 3.926874 4.301440 8 H 2.127228 3.442797 3.926867 1.088597 2.490361 9 C 2.502937 2.919096 2.576051 1.500840 3.500376 10 H 3.265011 3.742056 3.329901 2.143535 4.182298 11 H 3.171086 3.654848 3.303905 2.121451 4.082525 12 C 2.919126 2.502953 1.500842 2.576061 4.005068 13 H 3.655312 3.171371 2.121482 3.304280 4.713275 14 H 3.741707 3.264811 2.143523 3.329563 4.806129 15 C 3.346684 3.346832 3.982823 3.982704 3.351188 16 H 2.930031 2.930305 3.871655 3.871348 2.689790 17 H 4.420426 4.420578 5.006368 5.006237 4.329280 18 O 3.540854 3.020843 3.195149 4.103474 3.923878 19 O 3.020860 3.540941 4.103279 3.195027 3.109717 20 C 3.381809 3.077129 2.871944 3.474455 4.041478 21 H 3.998711 3.427244 2.792234 4.005166 4.802269 22 C 3.077268 3.381684 3.473972 2.872223 3.610035 23 H 3.427420 3.998494 4.004441 2.792502 3.992750 6 7 8 9 10 6 H 0.000000 7 H 2.490351 0.000000 8 H 4.301449 5.012451 0.000000 9 C 4.005039 3.542868 2.194340 0.000000 10 H 4.806553 4.204262 2.492948 1.108472 0.000000 11 H 4.712729 4.209976 2.530103 1.112232 1.764231 12 C 3.500389 2.194337 3.542861 1.543510 2.181117 13 H 4.082775 2.529894 4.210378 2.173549 2.876868 14 H 4.182127 2.493136 4.203847 2.181124 2.286071 15 C 3.351552 4.445791 4.445524 4.729326 4.827553 16 H 2.690395 4.362335 4.361799 4.829336 5.152444 17 H 4.329659 5.369960 5.369656 5.730767 5.711840 18 O 3.109637 3.401285 4.823782 4.413617 4.519427 19 O 3.924242 4.823654 3.401111 3.984239 3.883822 20 C 3.609832 3.265731 4.172901 3.435755 3.317408 21 H 3.992358 2.917930 4.802637 3.576912 3.437492 22 C 4.041484 4.172355 3.266158 3.118600 2.815354 23 H 4.802224 4.801814 2.918542 2.882870 2.275069 11 12 13 14 15 11 H 0.000000 12 C 2.173555 0.000000 13 H 2.259314 1.112227 0.000000 14 H 2.877243 1.108475 1.764223 0.000000 15 C 5.781343 4.729164 5.781294 4.826798 0.000000 16 H 5.792997 4.829322 5.793223 5.151930 1.097027 17 H 6.797015 5.730590 6.796911 5.711048 1.097671 18 O 5.500701 3.984335 4.998166 3.883502 1.457660 19 O 4.998155 4.413029 5.500267 4.518050 1.457662 20 C 4.541503 3.118377 4.192872 2.814496 2.288629 21 H 4.612345 2.882952 3.835488 2.274762 3.258739 22 C 4.193281 3.435000 4.540761 3.315779 2.288632 23 H 3.835840 3.575758 4.611202 3.435359 3.258745 16 17 18 19 20 16 H 0.000000 17 H 1.866853 0.000000 18 O 2.083285 2.081647 0.000000 19 O 2.083290 2.081643 2.334210 0.000000 20 C 3.009597 2.978827 1.404393 2.261210 0.000000 21 H 3.914443 3.880238 2.064526 3.322009 1.067252 22 C 3.009591 2.978839 2.261214 1.404392 1.345536 23 H 3.914424 3.880271 3.322011 2.064531 2.245781 21 22 23 21 H 0.000000 22 C 2.245784 0.000000 23 H 2.901827 1.067251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193887 0.9550248 0.8999090 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1738041642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498360550054E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274196 -0.000021641 0.000561662 2 6 -0.001275255 0.000022172 0.000562493 3 6 -0.003243423 0.000097776 0.002056800 4 6 -0.003241104 -0.000097660 0.002055411 5 1 -0.000083308 0.000001316 0.000030410 6 1 -0.000083456 -0.000001276 0.000030536 7 1 -0.000452546 -0.000004701 0.000302637 8 1 -0.000452186 0.000004653 0.000302489 9 6 -0.001591760 -0.000006949 0.000770269 10 1 0.000065585 0.000020878 0.000135112 11 1 -0.000134001 -0.000005936 -0.000141025 12 6 -0.001592700 0.000006501 0.000771620 13 1 -0.000134019 0.000005764 -0.000140862 14 1 0.000065441 -0.000020847 0.000135382 15 6 0.000588010 -0.000000540 0.000440628 16 1 -0.000153254 0.000000089 -0.000027003 17 1 0.000080487 -0.000000208 0.000243569 18 8 0.002579061 -0.000017052 -0.001316036 19 8 0.002576765 0.000016797 -0.001314317 20 6 0.003534790 -0.000002886 -0.002477252 21 1 0.000343128 -0.000000614 -0.000252483 22 6 0.003534725 0.000003644 -0.002477439 23 1 0.000343217 0.000000718 -0.000252603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534790 RMS 0.001175710 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872395 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.41484 # 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 -0.675050 -0.731219 1.456004 2 6 0 -0.674977 0.730746 1.456277 3 6 0 -1.327309 1.420279 0.507549 4 6 0 -1.327580 -1.420326 0.507104 5 1 0 -0.090340 -1.227369 2.227450 6 1 0 -0.090317 1.226547 2.227986 7 1 0 -1.287662 2.507110 0.459492 8 1 0 -1.288052 -2.507142 0.458621 9 6 0 -2.183694 -0.771502 -0.540880 10 1 0 -1.885423 -1.142205 -1.542207 11 1 0 -3.226436 -1.129664 -0.395554 12 6 0 -2.183276 0.771953 -0.540867 13 1 0 -3.225897 1.130673 -0.396085 14 1 0 -1.884284 1.142520 -1.542032 15 6 0 2.405118 -0.000535 0.348497 16 1 0 2.159981 -0.000924 1.417842 17 1 0 3.471747 -0.000671 0.089409 18 8 0 1.785396 1.166953 -0.266209 19 8 0 1.784868 -1.167228 -0.267188 20 6 0 0.881203 0.673213 -1.220560 21 1 0 0.374633 1.451662 -1.746277 22 6 0 0.880876 -0.672282 -1.221104 23 1 0 0.373897 -1.450056 -1.747425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440072 1.342042 0.000000 4 C 1.342041 2.440068 2.840605 0.000000 5 H 1.087740 2.184198 3.390898 2.127813 0.000000 6 H 2.184197 1.087741 2.127812 3.390898 2.453915 7 H 3.443124 2.127071 1.088615 3.927927 4.301812 8 H 2.127074 3.443123 3.927922 1.088615 2.490199 9 C 2.503033 2.919180 2.576140 1.500725 3.500514 10 H 3.259322 3.736847 3.328560 2.142011 4.176109 11 H 3.177514 3.660648 3.305221 2.122482 4.089595 12 C 2.919206 2.503047 1.500727 2.576149 4.005152 13 H 3.661106 3.177795 2.122513 3.305594 4.719641 14 H 3.736490 3.259115 2.141997 3.328221 4.800375 15 C 3.353790 3.353943 3.996876 3.996748 3.356024 16 H 2.927830 2.928106 3.874228 3.873916 2.687671 17 H 4.426874 4.427034 5.022438 5.022294 4.331799 18 O 3.552867 3.034908 3.217423 4.121000 3.933128 19 O 3.034913 3.552953 4.120808 3.217285 3.121417 20 C 3.399757 3.096847 2.902067 3.499492 4.055229 21 H 4.015148 3.446412 2.824416 4.027849 4.814968 22 C 3.096980 3.399637 3.499019 2.902335 3.625453 23 H 3.446588 4.014939 4.027137 2.824678 4.008084 6 7 8 9 10 6 H 0.000000 7 H 2.490190 0.000000 8 H 4.301820 5.014252 0.000000 9 C 4.005127 3.543008 2.193997 0.000000 10 H 4.800806 4.204951 2.494637 1.108622 0.000000 11 H 4.719103 4.209046 2.526735 1.112075 1.764450 12 C 3.500525 2.193994 3.543002 1.543454 2.180688 13 H 4.089842 2.526528 4.209449 2.173803 2.876880 14 H 4.175932 2.494827 4.204537 2.180695 2.284725 15 C 3.356398 4.465112 4.464830 4.737359 4.825651 16 H 2.688282 4.369773 4.369229 4.826789 5.140982 17 H 4.332191 5.392394 5.392069 5.742426 5.715290 18 O 3.121355 3.430211 4.844629 4.425689 4.520541 19 O 3.933494 4.844509 3.430016 3.997624 3.885529 20 C 3.625259 3.299959 4.199996 3.455829 3.324668 21 H 4.007696 2.956792 4.826824 3.597288 3.446396 22 C 4.055242 4.199463 3.300369 3.140722 2.824242 23 H 4.814934 4.826015 2.957388 2.908171 2.289413 11 12 13 14 15 11 H 0.000000 12 C 2.173809 0.000000 13 H 2.260337 1.112070 0.000000 14 H 2.877256 1.108624 1.764443 0.000000 15 C 5.791626 4.737200 5.791577 4.824897 0.000000 16 H 5.794475 4.826775 5.794698 5.140466 1.097083 17 H 6.809954 5.742254 6.809852 5.714504 1.097646 18 O 5.514493 3.997727 5.013107 3.885211 1.457719 19 O 5.013089 4.425098 5.514049 4.519163 1.457720 20 C 4.561107 3.140504 4.213941 2.823386 2.288709 21 H 4.631997 2.908250 3.858740 2.289103 3.258806 22 C 4.214349 3.455078 4.560360 3.323042 2.288712 23 H 3.859093 3.596142 4.630853 3.444272 3.258812 16 17 18 19 20 16 H 0.000000 17 H 1.866940 0.000000 18 O 2.083333 2.081728 0.000000 19 O 2.083339 2.081725 2.334181 0.000000 20 C 3.008471 2.980110 1.404326 2.261139 0.000000 21 H 3.912688 3.882155 2.064440 3.321905 1.067228 22 C 3.008466 2.980121 2.261142 1.404325 1.345495 23 H 3.912671 3.882184 3.321906 2.064445 2.245710 21 22 23 21 H 0.000000 22 C 2.245713 0.000000 23 H 2.901718 1.067227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148469 0.9471510 0.8939265 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6547907517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505551253478E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285087 -0.000015494 0.000578185 2 6 -0.001286028 0.000015953 0.000578900 3 6 -0.002824219 0.000065915 0.001755806 4 6 -0.002822192 -0.000065842 0.001754609 5 1 -0.000091573 0.000001186 0.000037153 6 1 -0.000091711 -0.000001149 0.000037263 7 1 -0.000380144 -0.000006808 0.000251261 8 1 -0.000379826 0.000006763 0.000251128 9 6 -0.001494606 -0.000005907 0.000726358 10 1 0.000035116 0.000017054 0.000119720 11 1 -0.000123671 -0.000005047 -0.000104217 12 6 -0.001495380 0.000005506 0.000727442 13 1 -0.000123687 0.000004905 -0.000104094 14 1 0.000035005 -0.000017032 0.000119942 15 6 0.000541496 -0.000000471 0.000394490 16 1 -0.000146954 0.000000078 -0.000033824 17 1 0.000069131 -0.000000182 0.000231410 18 8 0.002459631 -0.000014700 -0.001271973 19 8 0.002457654 0.000014519 -0.001270599 20 6 0.003163128 -0.000001967 -0.002164973 21 1 0.000310420 -0.000000958 -0.000224403 22 6 0.003163021 0.000002627 -0.002165093 23 1 0.000310475 0.000001050 -0.000224490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163128 RMS 0.001060919 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796368 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.67269 # 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 -0.680854 -0.731235 1.458714 2 6 0 -0.680785 0.730764 1.458990 3 6 0 -1.339316 1.420507 0.514902 4 6 0 -1.339578 -1.420554 0.514452 5 1 0 -0.095435 -1.227322 2.229672 6 1 0 -0.095419 1.226501 2.230214 7 1 0 -1.306482 2.507786 0.471757 8 1 0 -1.306856 -2.507819 0.470879 9 6 0 -2.190246 -0.771478 -0.537649 10 1 0 -1.883966 -1.141593 -1.536921 11 1 0 -3.233735 -1.130141 -0.400223 12 6 0 -2.189831 0.771927 -0.537631 13 1 0 -3.233197 1.131143 -0.400749 14 1 0 -1.882832 1.141909 -1.536735 15 6 0 2.407488 -0.000537 0.350184 16 1 0 2.151997 -0.000921 1.417172 17 1 0 3.476513 -0.000681 0.101315 18 8 0 1.793566 1.166944 -0.270459 19 8 0 1.793033 -1.167219 -0.271434 20 6 0 0.894804 0.673198 -1.229824 21 1 0 0.390391 1.451605 -1.757633 22 6 0 0.894476 -0.672264 -1.230368 23 1 0 0.389657 -1.449994 -1.758785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440154 1.341906 0.000000 4 C 1.341905 2.440150 2.841062 0.000000 5 H 1.087747 2.184190 3.390970 2.127725 0.000000 6 H 2.184188 1.087748 2.127725 3.390970 2.453823 7 H 3.443364 2.126954 1.088629 3.928711 4.302084 8 H 2.126957 3.443363 3.928707 1.088629 2.490094 9 C 2.503068 2.919207 2.576188 1.500617 3.500585 10 H 3.254183 3.732138 3.327309 2.140633 4.170542 11 H 3.183077 3.665678 3.306370 2.123393 4.095695 12 C 2.919230 2.503081 1.500619 2.576195 4.005179 13 H 3.666131 3.183354 2.123425 3.306742 4.725148 14 H 3.731774 3.253971 2.140617 3.326967 4.795192 15 C 3.361639 3.361798 4.010616 4.010479 3.361859 16 H 2.925770 2.926049 3.876057 3.875740 2.686106 17 H 4.433953 4.434120 5.038158 5.038001 4.335131 18 O 3.565933 3.050191 3.239759 4.138578 3.943537 19 O 3.050182 3.566018 4.138390 3.239606 3.134558 20 C 3.418094 3.116972 2.931524 3.524026 4.069479 21 H 4.032027 3.466078 2.856094 4.050242 4.828175 22 C 3.117099 3.417980 3.523562 2.931780 3.641413 23 H 3.466253 4.031827 4.049541 2.856348 4.024013 6 7 8 9 10 6 H 0.000000 7 H 2.490087 0.000000 8 H 4.302091 5.015604 0.000000 9 C 4.005157 3.543093 2.193715 0.000000 10 H 4.795632 4.205502 2.496175 1.108755 0.000000 11 H 4.724615 4.208226 2.523822 1.111933 1.764679 12 C 3.500595 2.193713 3.543088 1.543405 2.180297 13 H 4.095939 2.523617 4.208630 2.174041 2.876915 14 H 4.170360 2.496365 4.205089 2.180304 2.283503 15 C 3.362243 4.483307 4.483010 4.745709 4.824911 16 H 2.686723 4.375899 4.375348 4.823915 5.129990 17 H 4.335537 5.413564 5.413218 5.754525 5.720161 18 O 3.134513 3.458185 4.864779 4.438426 4.522999 19 O 3.943906 4.864668 3.457968 4.011732 3.888758 20 C 3.641228 3.332679 4.225939 3.476165 3.333068 21 H 4.023630 2.994174 4.850149 3.618030 3.456312 22 C 4.069500 4.225419 3.333071 3.163102 2.834429 23 H 4.828150 4.849353 2.994754 2.933847 2.305146 11 12 13 14 15 11 H 0.000000 12 C 2.174047 0.000000 13 H 2.261284 1.111929 0.000000 14 H 2.877293 1.108758 1.764672 0.000000 15 C 5.801941 4.745552 5.801890 4.824157 0.000000 16 H 5.795185 4.823901 5.795405 5.129471 1.097150 17 H 6.823097 5.754357 6.822998 5.719379 1.097611 18 O 5.528761 4.011842 5.028579 3.888442 1.457776 19 O 5.028554 4.437832 5.528307 4.521619 1.457777 20 C 4.580950 3.162886 4.235265 2.833574 2.288790 21 H 4.652125 2.933925 3.882554 2.304832 3.258878 22 C 4.235672 3.475417 4.580200 3.331445 2.288792 23 H 3.882907 3.616892 4.650978 3.454196 3.258883 16 17 18 19 20 16 H 0.000000 17 H 1.867035 0.000000 18 O 2.083381 2.081795 0.000000 19 O 2.083386 2.081792 2.334163 0.000000 20 C 3.006918 2.981822 1.404258 2.261076 0.000000 21 H 3.910559 3.884452 2.064369 3.321811 1.067207 22 C 3.006914 2.981831 2.261079 1.404258 1.345463 23 H 3.910544 3.884477 3.321812 2.064373 2.245644 21 22 23 21 H 0.000000 22 C 2.245647 0.000000 23 H 2.901599 1.067206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104485 0.9391941 0.8878280 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1313018075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511998765026E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278297 -0.000010506 0.000588314 2 6 -0.001279148 0.000010896 0.000588935 3 6 -0.002455720 0.000043857 0.001494551 4 6 -0.002453939 -0.000043815 0.001493513 5 1 -0.000096955 0.000001097 0.000042372 6 1 -0.000097079 -0.000001064 0.000042467 7 1 -0.000317559 -0.000007025 0.000206812 8 1 -0.000317278 0.000006983 0.000206690 9 6 -0.001397778 -0.000004746 0.000681200 10 1 0.000010599 0.000013711 0.000105095 11 1 -0.000114604 -0.000004282 -0.000073772 12 6 -0.001398393 0.000004391 0.000682039 13 1 -0.000114617 0.000004165 -0.000073692 14 1 0.000010526 -0.000013700 0.000105276 15 6 0.000502837 -0.000000410 0.000345901 16 1 -0.000137791 0.000000076 -0.000040006 17 1 0.000058348 -0.000000164 0.000216718 18 8 0.002328085 -0.000013539 -0.001212784 19 8 0.002326405 0.000013408 -0.001211698 20 6 0.002831447 -0.000001406 -0.001895227 21 1 0.000279795 -0.000001194 -0.000198675 22 6 0.002831293 0.000001990 -0.001895296 23 1 0.000279823 0.000001276 -0.000198732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831447 RMS 0.000958258 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003775467 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.93055 # 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 -0.687252 -0.731245 1.461746 2 6 0 -0.687187 0.730775 1.462025 3 6 0 -1.350936 1.420671 0.521874 4 6 0 -1.351189 -1.420718 0.521418 5 1 0 -0.101367 -1.227269 2.232397 6 1 0 -0.101358 1.226451 2.232944 7 1 0 -1.323968 2.508283 0.482976 8 1 0 -1.324326 -2.508317 0.482090 9 6 0 -2.197060 -0.771457 -0.534288 10 1 0 -1.883697 -1.141043 -1.531691 11 1 0 -3.241149 -1.130575 -0.403803 12 6 0 -2.196648 0.771904 -0.534267 13 1 0 -3.240612 1.131571 -0.404326 14 1 0 -1.882565 1.141359 -1.531495 15 6 0 2.409950 -0.000539 0.351811 16 1 0 2.143690 -0.000917 1.416240 17 1 0 3.481356 -0.000690 0.113608 18 8 0 1.802140 1.166939 -0.274951 19 8 0 1.801601 -1.167215 -0.275922 20 6 0 0.908365 0.673187 -1.238864 21 1 0 0.406183 1.451543 -1.768835 22 6 0 0.908036 -0.672251 -1.239409 23 1 0 0.405449 -1.449928 -1.769990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440201 1.341791 0.000000 4 C 1.341791 2.440197 2.841389 0.000000 5 H 1.087751 2.184169 3.391002 2.127657 0.000000 6 H 2.184168 1.087752 2.127657 3.391002 2.453720 7 H 3.443536 2.126867 1.088642 3.929283 4.302276 8 H 2.126870 3.443535 3.929279 1.088642 2.490037 9 C 2.503056 2.919192 2.576204 1.500518 3.500605 10 H 3.249628 3.727959 3.326160 2.139402 4.165632 11 H 3.187810 3.669967 3.307361 2.124186 4.100869 12 C 2.919213 2.503067 1.500520 2.576211 4.005162 13 H 3.670416 3.188084 2.124217 3.307733 4.729830 14 H 3.727588 3.249411 2.139385 3.325816 4.790610 15 C 3.370244 3.370408 4.024055 4.023909 3.368706 16 H 2.923984 2.924267 3.877269 3.876947 2.685206 17 H 4.441676 4.441850 5.053513 5.053344 4.339316 18 O 3.579985 3.066606 3.262085 4.156159 3.955042 19 O 3.066586 3.580069 4.155974 3.261917 3.149057 20 C 3.436818 3.137500 2.960299 3.548044 4.084231 21 H 4.049298 3.486176 2.887172 4.072284 4.841848 22 C 3.137621 3.436709 3.547590 2.960543 3.657919 23 H 3.486348 4.049104 4.071593 2.887418 4.040487 6 7 8 9 10 6 H 0.000000 7 H 2.490031 0.000000 8 H 4.302282 5.016600 0.000000 9 C 4.005143 3.543135 2.193484 0.000000 10 H 4.791058 4.205920 2.497528 1.108874 0.000000 11 H 4.729301 4.207523 2.521347 1.111807 1.764913 12 C 3.500615 2.193482 3.543131 1.543361 2.179945 13 H 4.101110 2.521144 4.207929 2.174259 2.876967 14 H 4.165445 2.497720 4.205507 2.179952 2.282402 15 C 3.369099 4.500393 4.500082 4.754369 4.825323 16 H 2.685829 4.380836 4.380277 4.820830 5.119574 17 H 4.339735 5.433463 5.433098 5.766998 5.726361 18 O 3.149029 3.485142 4.884199 4.451767 4.526762 19 O 3.955414 4.884096 3.484904 4.026495 3.893464 20 C 3.657744 3.363870 4.250713 3.496725 3.342573 21 H 4.040111 3.029979 4.872557 3.639053 3.467173 22 C 4.084260 4.250206 3.364244 3.185696 2.845869 23 H 4.841832 4.871773 3.030540 2.959786 2.322151 11 12 13 14 15 11 H 0.000000 12 C 2.174266 0.000000 13 H 2.262146 1.111803 0.000000 14 H 2.877347 1.108877 1.764907 0.000000 15 C 5.812302 4.754213 5.812251 4.824568 0.000000 16 H 5.795272 4.820815 5.795489 5.119049 1.097225 17 H 6.836405 5.766834 6.836310 5.725582 1.097567 18 O 5.543459 4.026612 5.044536 3.893149 1.457829 19 O 5.044505 4.451170 5.542997 4.525379 1.457831 20 C 4.601017 3.185484 4.256827 2.845015 2.288867 21 H 4.672652 2.959864 3.906837 2.321833 3.258952 22 C 4.257234 3.495979 4.600263 3.340951 2.288869 23 H 3.907190 3.637919 4.671502 3.465062 3.258956 16 17 18 19 20 16 H 0.000000 17 H 1.867137 0.000000 18 O 2.083427 2.081851 0.000000 19 O 2.083432 2.081848 2.334153 0.000000 20 C 3.004999 2.983886 1.404192 2.261019 0.000000 21 H 3.908104 3.887064 2.064313 3.321728 1.067190 22 C 3.004996 2.983894 2.261022 1.404191 1.345438 23 H 3.908091 3.887086 3.321729 2.064317 2.245582 21 22 23 21 H 0.000000 22 C 2.245585 0.000000 23 H 2.901472 1.067189 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061835 0.9311782 0.8816319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6042625366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000377 0.000000 0.000243 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517787982516E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254995 -0.000006585 0.000590724 2 6 -0.001255776 0.000006910 0.000591272 3 6 -0.002134991 0.000028902 0.001270707 4 6 -0.002133419 -0.000028884 0.001269798 5 1 -0.000099711 0.000001026 0.000046029 6 1 -0.000099826 -0.000000997 0.000046114 7 1 -0.000264415 -0.000006176 0.000169147 8 1 -0.000264165 0.000006138 0.000169034 9 6 -0.001301387 -0.000003600 0.000634823 10 1 -0.000008337 0.000010875 0.000091598 11 1 -0.000106347 -0.000003609 -0.000049359 12 6 -0.001301842 0.000003285 0.000635442 13 1 -0.000106354 0.000003516 -0.000049323 14 1 -0.000008370 -0.000010874 0.000091745 15 6 0.000471291 -0.000000353 0.000295881 16 1 -0.000126326 0.000000073 -0.000045224 17 1 0.000048494 -0.000000146 0.000199961 18 8 0.002186912 -0.000013217 -0.001141934 19 8 0.002185486 0.000013122 -0.001141079 20 6 0.002535624 -0.000001070 -0.001662195 21 1 0.000251504 -0.000001342 -0.000175449 22 6 0.002535441 0.000001590 -0.001662228 23 1 0.000251510 0.000001415 -0.000175484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535624 RMS 0.000866086 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003860655 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.18841 # 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 -0.694206 -0.731249 1.465091 2 6 0 -0.694146 0.730781 1.465374 3 6 0 -1.362172 1.420785 0.528474 4 6 0 -1.362417 -1.420832 0.528014 5 1 0 -0.108084 -1.227211 2.235606 6 1 0 -0.108083 1.226395 2.236159 7 1 0 -1.340161 2.508644 0.493175 8 1 0 -1.340503 -2.508678 0.492282 9 6 0 -2.204104 -0.771438 -0.530820 10 1 0 -1.884540 -1.140552 -1.526546 11 1 0 -3.248672 -1.130965 -0.406363 12 6 0 -2.203694 0.771884 -0.530795 13 1 0 -3.248135 1.131956 -0.406886 14 1 0 -1.883408 1.140867 -1.526341 15 6 0 2.412528 -0.000541 0.353337 16 1 0 2.135238 -0.000913 1.415029 17 1 0 3.486261 -0.000700 0.126098 18 8 0 1.811059 1.166935 -0.279635 19 8 0 1.810515 -1.167211 -0.280603 20 6 0 0.921876 0.673179 -1.247692 21 1 0 0.421954 1.451479 -1.779850 22 6 0 0.921546 -0.672240 -1.248237 23 1 0 0.421220 -1.449860 -1.781008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440222 1.341695 0.000000 4 C 1.341694 2.440219 2.841618 0.000000 5 H 1.087755 2.184138 3.391006 2.127607 0.000000 6 H 2.184137 1.087755 2.127607 3.391006 2.453606 7 H 3.443659 2.126805 1.088653 3.929693 4.302405 8 H 2.126807 3.443658 3.929690 1.088653 2.490018 9 C 2.503012 2.919148 2.576198 1.500426 3.500591 10 H 3.245661 3.724313 3.325120 2.138314 4.161381 11 H 3.191772 3.673568 3.308207 2.124863 4.105187 12 C 2.919166 2.503021 1.500428 2.576204 4.005114 13 H 3.674015 3.192046 2.124894 3.308579 4.733746 14 H 3.723935 3.245439 2.138296 3.324772 4.786629 15 C 3.379605 3.379775 4.037227 4.037071 3.376558 16 H 2.922610 2.922896 3.878025 3.877699 2.685078 17 H 4.450046 4.450227 5.068513 5.068332 4.344383 18 O 3.594931 3.084045 3.284338 4.173702 3.967554 19 O 3.084013 3.595015 4.173520 3.284156 3.164795 20 C 3.455913 3.158412 2.988404 3.571556 4.099471 21 H 4.066911 3.506645 2.917604 4.093946 4.855946 22 C 3.158526 3.455808 3.571110 2.988636 3.674955 23 H 3.506813 4.066722 4.093263 2.917839 4.057453 6 7 8 9 10 6 H 0.000000 7 H 2.490014 0.000000 8 H 4.302410 5.017322 0.000000 9 C 4.005098 3.543148 2.193296 0.000000 10 H 4.787085 4.206215 2.498682 1.108980 0.000000 11 H 4.733219 4.206939 2.519279 1.111698 1.765150 12 C 3.500600 2.193294 3.543145 1.543322 2.179630 13 H 4.105427 2.519076 4.207348 2.174458 2.877033 14 H 4.161190 2.498875 4.205801 2.179637 2.281419 15 C 3.376961 4.516440 4.516115 4.763328 4.826839 16 H 2.685708 4.384756 4.384189 4.817667 5.109819 17 H 4.344815 5.452146 5.451760 5.779777 5.733759 18 O 3.164784 3.511069 4.902890 4.465637 4.531748 19 O 3.967928 4.902795 3.510811 4.041832 3.899553 20 C 3.674789 3.393576 4.274352 3.517467 3.353111 21 H 4.057084 3.064195 4.894046 3.660275 3.478894 22 C 4.099507 4.273857 3.393932 3.208460 2.858478 23 H 4.855937 4.893273 3.064737 2.985892 2.340289 11 12 13 14 15 11 H 0.000000 12 C 2.174465 0.000000 13 H 2.262921 1.111693 0.000000 14 H 2.877415 1.108983 1.765145 0.000000 15 C 5.822730 4.763174 5.822678 4.826082 0.000000 16 H 5.794909 4.817652 5.795124 5.109289 1.097306 17 H 6.849841 5.779617 6.849749 5.732981 1.097515 18 O 5.558532 4.041954 5.060915 3.899237 1.457881 19 O 5.060879 4.465037 5.558061 4.530359 1.457882 20 C 4.621281 3.208250 4.278600 2.857621 2.288937 21 H 4.693504 2.985969 3.931498 2.339966 3.259023 22 C 4.279007 3.516723 4.620523 3.351488 2.288939 23 H 3.931850 3.659146 4.692350 3.476785 3.259027 16 17 18 19 20 16 H 0.000000 17 H 1.867245 0.000000 18 O 2.083470 2.081896 0.000000 19 O 2.083474 2.081893 2.334146 0.000000 20 C 3.002787 2.986215 1.404128 2.260968 0.000000 21 H 3.905386 3.889915 2.064274 3.321653 1.067177 22 C 3.002784 2.986222 2.260970 1.404128 1.345419 23 H 3.905375 3.889935 3.321654 2.064278 2.245524 21 22 23 21 H 0.000000 22 C 2.245526 0.000000 23 H 2.901339 1.067176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020433 0.9231271 0.8753572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0746649296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522992482966E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217008 -0.000003649 0.000584805 2 6 -0.001217733 0.000003913 0.000585299 3 6 -0.001858306 0.000018966 0.001081250 4 6 -0.001856907 -0.000018965 0.001080446 5 1 -0.000100145 0.000000961 0.000048167 6 1 -0.000100257 -0.000000936 0.000048245 7 1 -0.000220041 -0.000004891 0.000137877 8 1 -0.000219816 0.000004858 0.000137772 9 6 -0.001205728 -0.000002586 0.000587580 10 1 -0.000022214 0.000008515 0.000079469 11 1 -0.000098565 -0.000003034 -0.000030466 12 6 -0.001206023 0.000002307 0.000587995 13 1 -0.000098559 0.000002966 -0.000030471 14 1 -0.000022209 -0.000008528 0.000079590 15 6 0.000445841 -0.000000303 0.000245687 16 1 -0.000113198 0.000000066 -0.000049209 17 1 0.000039860 -0.000000127 0.000181708 18 8 0.002038886 -0.000013362 -0.001062858 19 8 0.002037665 0.000013297 -0.001062184 20 6 0.002271684 -0.000000860 -0.001460620 21 1 0.000225652 -0.000001421 -0.000154719 22 6 0.002271483 0.000001325 -0.001460624 23 1 0.000225642 0.000001485 -0.000154739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271684 RMS 0.000782917 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004063371 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.44628 # 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 -0.701667 -0.731250 1.468731 2 6 0 -0.701611 0.730783 1.469016 3 6 0 -1.373048 1.420864 0.534730 4 6 0 -1.373284 -1.420910 0.534265 5 1 0 -0.115516 -1.227148 2.239267 6 1 0 -0.115523 1.226334 2.239826 7 1 0 -1.355155 2.508901 0.502426 8 1 0 -1.355481 -2.508937 0.501525 9 6 0 -2.211342 -0.771422 -0.527267 10 1 0 -1.886385 -1.140116 -1.521505 11 1 0 -3.256291 -1.131312 -0.408010 12 6 0 -2.210934 0.771866 -0.527240 13 1 0 -3.255754 1.132299 -0.408535 14 1 0 -1.885251 1.140430 -1.521293 15 6 0 2.415249 -0.000543 0.354719 16 1 0 2.126825 -0.000910 1.413529 17 1 0 3.491215 -0.000709 0.138590 18 8 0 1.820261 1.166930 -0.284462 19 8 0 1.819711 -1.167207 -0.285427 20 6 0 0.935331 0.673174 -1.256322 21 1 0 0.437671 1.451413 -1.790665 22 6 0 0.935000 -0.672231 -1.256867 23 1 0 0.436936 -1.449789 -1.791824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440226 1.341614 0.000000 4 C 1.341613 2.440223 2.841774 0.000000 5 H 1.087757 2.184100 3.390988 2.127571 0.000000 6 H 2.184098 1.087758 2.127572 3.390988 2.453482 7 H 3.443744 2.126763 1.088664 3.929983 4.302487 8 H 2.126765 3.443743 3.929980 1.088664 2.490029 9 C 2.502946 2.919084 2.576178 1.500342 3.500555 10 H 3.242258 3.721178 3.324190 2.137361 4.157759 11 H 3.195045 3.676550 3.308923 2.125433 4.108739 12 C 2.919100 2.502955 1.500344 2.576183 4.005047 13 H 3.676996 3.195318 2.125465 3.309296 4.736976 14 H 3.720793 3.242030 2.137341 3.323837 4.783221 15 C 3.389708 3.389884 4.050185 4.050021 3.385389 16 H 2.921782 2.922072 3.878510 3.878179 2.685814 17 H 4.459061 4.459249 5.083193 5.083000 4.350345 18 O 3.610664 3.102378 3.306476 4.191178 3.980962 19 O 3.102334 3.610748 4.191000 3.306280 3.181632 20 C 3.475353 3.179680 3.015878 3.594593 4.115173 21 H 4.084821 3.527433 2.947388 4.115228 4.870427 22 C 3.179787 3.475253 3.594155 3.016099 3.692488 23 H 3.527595 4.084637 4.114552 2.947613 4.074858 6 7 8 9 10 6 H 0.000000 7 H 2.490025 0.000000 8 H 4.302491 5.017838 0.000000 9 C 4.005032 3.543141 2.193141 0.000000 10 H 4.783685 4.206404 2.499636 1.109073 0.000000 11 H 4.736450 4.206468 2.517575 1.111604 1.765387 12 C 3.500563 2.193140 3.543138 1.543288 2.179351 13 H 4.108979 2.517372 4.206881 2.174637 2.877107 14 H 4.157563 2.499831 4.205987 2.179358 2.280546 15 C 3.385803 4.531564 4.531225 4.772578 4.829379 16 H 2.686451 4.387875 4.387300 4.814568 5.100791 17 H 4.350791 5.469719 5.469313 5.792799 5.742190 18 O 3.181638 3.536007 4.920885 4.479954 4.537837 19 O 3.981341 4.920799 3.535729 4.057650 3.906888 20 C 3.692334 3.421903 4.296938 3.538351 3.364584 21 H 4.074498 3.096897 4.914661 3.681635 3.491376 22 C 4.115216 4.296455 3.422241 3.231350 2.872136 23 H 4.870425 4.913899 3.097419 3.012086 2.359404 11 12 13 14 15 11 H 0.000000 12 C 2.174644 0.000000 13 H 2.263612 1.111599 0.000000 14 H 2.877493 1.109076 1.765383 0.000000 15 C 5.833247 4.772425 5.833195 4.828617 0.000000 16 H 5.794287 4.814553 5.794500 5.100253 1.097391 17 H 6.863372 5.792642 6.863282 5.741410 1.097458 18 O 5.573919 4.057777 5.077650 3.906568 1.457928 19 O 5.077610 4.479350 5.573440 4.536441 1.457929 20 C 4.641713 3.231142 4.300550 2.871275 2.288996 21 H 4.714611 3.012164 3.956451 2.359075 3.259089 22 C 4.300958 3.537608 4.640950 3.362956 2.288998 23 H 3.956803 3.680507 4.713451 3.489265 3.259093 16 17 18 19 20 16 H 0.000000 17 H 1.867358 0.000000 18 O 2.083507 2.081932 0.000000 19 O 2.083511 2.081930 2.334137 0.000000 20 C 3.000358 2.988719 1.404069 2.260921 0.000000 21 H 3.902478 3.892918 2.064251 3.321587 1.067166 22 C 3.000355 2.988725 2.260923 1.404069 1.345405 23 H 3.902469 3.892936 3.321588 2.064256 2.245469 21 22 23 21 H 0.000000 22 C 2.245471 0.000000 23 H 2.901202 1.067166 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980211 0.9150626 0.8690221 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5434585888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527675142341E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166607 -0.000001580 0.000570701 2 6 -0.001167292 0.000001790 0.000571160 3 6 -0.001621275 0.000012486 0.000922584 4 6 -0.001620019 -0.000012498 0.000921869 5 1 -0.000098600 0.000000899 0.000048900 6 1 -0.000098709 -0.000000878 0.000048975 7 1 -0.000183540 -0.000003589 0.000112408 8 1 -0.000183337 0.000003560 0.000112308 9 6 -0.001111322 -0.000001769 0.000540019 10 1 -0.000031672 0.000006603 0.000068813 11 1 -0.000091047 -0.000002530 -0.000016435 12 6 -0.001111457 0.000001524 0.000540256 13 1 -0.000091028 0.000002484 -0.000016482 14 1 -0.000031629 -0.000006630 0.000068911 15 6 0.000425285 -0.000000256 0.000196675 16 1 -0.000099081 0.000000061 -0.000051797 17 1 0.000032622 -0.000000111 0.000162585 18 8 0.001886883 -0.000013662 -0.000978814 19 8 0.001885840 0.000013618 -0.000978283 20 6 0.002035889 -0.000000709 -0.001285827 21 1 0.000202220 -0.000001445 -0.000136354 22 6 0.002035676 0.000001129 -0.001285810 23 1 0.000202198 0.000001503 -0.000136363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035889 RMS 0.000707469 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004352040 at pt 36 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.70415 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709579 -0.731248 1.472637 2 6 0 -0.709527 0.730783 1.472925 3 6 0 -1.383603 1.420916 0.540679 4 6 0 -1.383831 -1.420963 0.540209 5 1 0 -0.123583 -1.227081 2.243336 6 1 0 -0.123600 1.226268 2.243901 7 1 0 -1.369087 2.509085 0.510831 8 1 0 -1.369397 -2.509121 0.509922 9 6 0 -2.218739 -0.771408 -0.523654 10 1 0 -1.889096 -1.139731 -1.516578 11 1 0 -3.263994 -1.131619 -0.408873 12 6 0 -2.218331 0.771850 -0.523626 13 1 0 -3.263455 1.132603 -0.409403 14 1 0 -1.887956 1.140043 -1.516359 15 6 0 2.418145 -0.000544 0.355921 16 1 0 2.118635 -0.000906 1.411739 17 1 0 3.496218 -0.000718 0.150894 18 8 0 1.829686 1.166924 -0.289384 19 8 0 1.829130 -1.167201 -0.290347 20 6 0 0.948730 0.673170 -1.264771 21 1 0 0.453316 1.451345 -1.801276 22 6 0 0.948397 -0.672225 -1.265316 23 1 0 0.452578 -1.449716 -1.802436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440218 1.341546 0.000000 4 C 1.341545 2.440216 2.841879 0.000000 5 H 1.087758 2.184054 3.390956 2.127547 0.000000 6 H 2.184053 1.087759 2.127548 3.390955 2.453349 7 H 3.443803 2.126735 1.088675 3.930185 4.302533 8 H 2.126737 3.443803 3.930183 1.088675 2.490061 9 C 2.502869 2.919011 2.576148 1.500266 3.500507 10 H 3.239371 3.718513 3.323364 2.136530 4.154711 11 H 3.197720 3.678995 3.309525 2.125909 4.111631 12 C 2.919025 2.502877 1.500268 2.576153 4.004969 13 H 3.679443 3.197994 2.125941 3.309902 4.739613 14 H 3.718118 3.239137 2.136508 3.323006 4.780334 15 C 3.400535 3.400717 4.063001 4.062829 3.395160 16 H 2.921627 2.921920 3.878917 3.878582 2.687490 17 H 4.468714 4.468910 5.097610 5.097406 4.357206 18 O 3.627070 3.121467 3.328474 4.208571 3.995146 19 O 3.121412 3.627155 4.208397 3.328264 3.199410 20 C 3.495108 3.201268 3.042786 3.617207 4.131298 21 H 4.102992 3.548494 2.976567 4.136159 4.885250 22 C 3.201367 3.495012 3.616778 3.042995 3.710478 23 H 3.548649 4.102811 4.135490 2.976779 4.092652 6 7 8 9 10 6 H 0.000000 7 H 2.490058 0.000000 8 H 4.302537 5.018206 0.000000 9 C 4.004956 3.543120 2.193014 0.000000 10 H 4.780809 4.206502 2.500403 1.109155 0.000000 11 H 4.739084 4.206098 2.516186 1.111523 1.765621 12 C 3.500514 2.193012 3.543118 1.543258 2.179104 13 H 4.111871 2.515982 4.206516 2.174797 2.877187 14 H 4.154509 2.500600 4.206081 2.179111 2.279774 15 C 3.395586 4.545917 4.545563 4.782110 4.832839 16 H 2.688134 4.390432 4.389850 4.811677 5.092531 17 H 4.357666 5.486334 5.485908 5.806007 5.751472 18 O 3.199434 3.560040 4.938251 4.494636 4.544888 19 O 3.995530 4.938173 3.559741 4.073859 3.915304 20 C 3.710335 3.449002 4.318590 3.559342 3.376874 21 H 4.092303 3.128227 4.934491 3.703083 3.504515 22 C 4.131350 4.318120 3.449322 3.254328 2.886705 23 H 4.885255 4.933738 3.128726 3.038309 2.379337 11 12 13 14 15 11 H 0.000000 12 C 2.174805 0.000000 13 H 2.264223 1.111519 0.000000 14 H 2.877578 1.109158 1.765617 0.000000 15 C 5.843881 4.781957 5.843828 4.832068 0.000000 16 H 5.793603 4.811659 5.793815 5.091983 1.097478 17 H 6.876972 5.805851 6.876884 5.750687 1.097396 18 O 5.589557 4.073989 5.094670 3.914978 1.457973 19 O 5.094627 4.494027 5.589070 4.543480 1.457974 20 C 4.662281 3.254121 4.322642 2.885836 2.289043 21 H 4.735914 3.038387 3.981619 2.378999 3.259147 22 C 4.323052 3.558599 4.661512 3.375239 2.289044 23 H 3.981973 3.701955 4.734746 3.502398 3.259150 16 17 18 19 20 16 H 0.000000 17 H 1.867476 0.000000 18 O 2.083539 2.081962 0.000000 19 O 2.083543 2.081960 2.334125 0.000000 20 C 2.997793 2.991309 1.404014 2.260878 0.000000 21 H 3.899459 3.895986 2.064245 3.321529 1.067159 22 C 2.997790 2.991314 2.260880 1.404014 1.345395 23 H 3.899451 3.896002 3.321529 2.064249 2.245417 21 22 23 21 H 0.000000 22 C 2.245419 0.000000 23 H 2.901061 1.067159 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941107 0.9070035 0.8626424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0114744601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531889349845E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001106328 -0.000000241 0.000549235 2 6 -0.001106991 0.000000405 0.000549670 3 6 -0.001419058 0.000008305 0.000790697 4 6 -0.001417925 -0.000008329 0.000790050 5 1 -0.000095429 0.000000839 0.000048410 6 1 -0.000095540 -0.000000821 0.000048484 7 1 -0.000153881 -0.000002488 0.000092008 8 1 -0.000153694 0.000002462 0.000091913 9 6 -0.001018856 -0.000001177 0.000492821 10 1 -0.000037427 0.000005094 0.000059611 11 1 -0.000083698 -0.000002089 -0.000006516 12 6 -0.001018836 0.000000960 0.000492892 13 1 -0.000083664 0.000002065 -0.000006601 14 1 -0.000037345 -0.000005135 0.000059693 15 6 0.000408304 -0.000000215 0.000150139 16 1 -0.000084625 0.000000056 -0.000052942 17 1 0.000026833 -0.000000095 0.000143236 18 8 0.001733773 -0.000013862 -0.000892705 19 8 0.001732872 0.000013834 -0.000892285 20 6 0.001824775 -0.000000597 -0.001133751 21 1 0.000181104 -0.000001435 -0.000120168 22 6 0.001824560 0.000000977 -0.001133722 23 1 0.000181076 0.000001485 -0.000120169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824775 RMS 0.000638690 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004673815 at pt 36 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.96204 # 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 -0.717883 -0.731244 1.476779 2 6 0 -0.717837 0.730780 1.477071 3 6 0 -1.393887 1.420950 0.546366 4 6 0 -1.394107 -1.420997 0.545891 5 1 0 -0.132201 -1.227010 2.247761 6 1 0 -0.132228 1.226198 2.248333 7 1 0 -1.382117 2.509216 0.518513 8 1 0 -1.382411 -2.509252 0.517595 9 6 0 -2.226260 -0.771395 -0.520003 10 1 0 -1.892528 -1.139393 -1.511763 11 1 0 -3.271763 -1.131890 -0.409093 12 6 0 -2.225851 0.771836 -0.519976 13 1 0 -3.271222 1.132873 -0.409633 14 1 0 -1.891377 1.139700 -1.511539 15 6 0 2.421245 -0.000546 0.356912 16 1 0 2.110837 -0.000902 1.409667 17 1 0 3.501277 -0.000727 0.162834 18 8 0 1.839274 1.166915 -0.294358 19 8 0 1.838714 -1.167192 -0.295319 20 6 0 0.962077 0.673168 -1.273058 21 1 0 0.468885 1.451276 -1.811695 22 6 0 0.961742 -0.672220 -1.273603 23 1 0 0.468145 -1.449643 -1.812855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440203 1.341488 0.000000 4 C 1.341488 2.440201 2.841946 0.000000 5 H 1.087759 2.184004 3.390913 2.127534 0.000000 6 H 2.184003 1.087760 2.127535 3.390912 2.453208 7 H 3.443844 2.126719 1.088686 3.930326 4.302554 8 H 2.126721 3.443844 3.930324 1.088686 2.490109 9 C 2.502789 2.918934 2.576114 1.500197 3.500455 10 H 3.236937 3.716258 3.322633 2.135806 4.152162 11 H 3.199895 3.680990 3.310031 2.126303 4.113972 12 C 2.918946 2.502796 1.500199 2.576118 4.004887 13 H 3.681443 3.200172 2.126336 3.310413 4.741755 14 H 3.715854 3.236696 2.135783 3.322268 4.777903 15 C 3.412059 3.412247 4.075755 4.075574 3.405820 16 H 2.922253 2.922550 3.879439 3.879099 2.690160 17 H 4.478998 4.479202 5.111839 5.111623 4.364958 18 O 3.644035 3.141177 3.350326 4.225880 4.009983 19 O 3.141110 3.644121 4.225710 3.350102 3.217972 20 C 3.515145 3.223141 3.069209 3.639465 4.147806 21 H 4.121393 3.569791 3.005211 4.156790 4.900378 22 C 3.223232 3.515053 3.639043 3.069406 3.728875 23 H 3.569938 4.121215 4.156127 3.005410 4.110789 6 7 8 9 10 6 H 0.000000 7 H 2.490107 0.000000 8 H 4.302557 5.018468 0.000000 9 C 4.004876 3.543092 2.192907 0.000000 10 H 4.778389 4.206529 2.501006 1.109229 0.000000 11 H 4.741220 4.205813 2.515060 1.111455 1.765850 12 C 3.500462 2.192905 3.543090 1.543231 2.178886 13 H 4.114215 2.514854 4.206238 2.174940 2.877270 14 H 4.151954 2.501206 4.206101 2.178893 2.279093 15 C 3.406259 4.559669 4.559301 4.791919 4.837102 16 H 2.690813 4.392673 4.392083 4.809127 5.085061 17 H 4.365434 5.502169 5.501724 5.819354 5.761421 18 O 3.218014 3.583279 4.955071 4.509604 4.552744 19 O 4.010373 4.955002 3.582960 4.090373 3.924624 20 C 3.728745 3.475060 4.339454 3.580411 3.389856 21 H 4.110453 3.158372 4.953653 3.724586 3.518209 22 C 4.147866 4.338996 3.475361 3.277363 2.902039 23 H 4.900390 4.952909 3.158849 3.064524 2.399935 11 12 13 14 15 11 H 0.000000 12 C 2.174948 0.000000 13 H 2.264764 1.111451 0.000000 14 H 2.877668 1.109232 1.765847 0.000000 15 C 5.854659 4.791765 5.854605 4.836319 0.000000 16 H 5.793048 4.809107 5.793259 5.084500 1.097564 17 H 6.890624 5.819200 6.890538 5.760627 1.097332 18 O 5.605387 4.090506 5.111909 3.924287 1.458015 19 O 5.111865 4.508990 5.604892 4.551321 1.458016 20 C 4.682955 3.277156 4.344841 2.901159 2.289075 21 H 4.757361 3.064601 4.006939 2.399586 3.259195 22 C 4.345255 3.579666 4.682178 3.388209 2.289077 23 H 4.007296 3.723456 4.756184 3.516082 3.259198 16 17 18 19 20 16 H 0.000000 17 H 1.867597 0.000000 18 O 2.083565 2.081987 0.000000 19 O 2.083569 2.081985 2.334107 0.000000 20 C 2.995169 2.993904 1.403964 2.260839 0.000000 21 H 3.896409 3.899036 2.064253 3.321476 1.067155 22 C 2.995167 2.993909 2.260841 1.403964 1.345388 23 H 3.896401 3.899051 3.321477 2.064257 2.245368 21 22 23 21 H 0.000000 22 C 2.245370 0.000000 23 H 2.900919 1.067155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903068 0.8989645 0.8562314 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4793873162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535680562432E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038789 0.000000544 0.000521690 2 6 -0.001039433 -0.000000420 0.000522113 3 6 -0.001246664 0.000005625 0.000681447 4 6 -0.001245626 -0.000005656 0.000680854 5 1 -0.000090999 0.000000777 0.000046917 6 1 -0.000091113 -0.000000764 0.000046992 7 1 -0.000129976 -0.000001660 0.000075877 8 1 -0.000129802 0.000001638 0.000075784 9 6 -0.000929116 -0.000000783 0.000446687 10 1 -0.000040216 0.000003927 0.000051754 11 1 -0.000076514 -0.000001708 0.000000077 12 6 -0.000928941 0.000000591 0.000446609 13 1 -0.000076465 0.000001704 -0.000000045 14 1 -0.000040099 -0.000003983 0.000051822 15 6 0.000393553 -0.000000178 0.000107258 16 1 -0.000070418 0.000000051 -0.000052716 17 1 0.000022414 -0.000000082 0.000124253 18 8 0.001582213 -0.000013817 -0.000807065 19 8 0.001581429 0.000013802 -0.000806728 20 6 0.001635270 -0.000000491 -0.001000887 21 1 0.000162134 -0.000001402 -0.000105924 22 6 0.001635056 0.000000838 -0.001000848 23 1 0.000162102 0.000001447 -0.000105921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635270 RMS 0.000575750 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004978623 at pt 36 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.21993 # 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 -0.726524 -0.731239 1.481123 2 6 0 -0.726483 0.730776 1.481418 3 6 0 -1.403956 1.420970 0.551838 4 6 0 -1.404167 -1.421018 0.551358 5 1 0 -0.141288 -1.226936 2.252489 6 1 0 -0.141327 1.226125 2.253068 7 1 0 -1.394416 2.509309 0.525603 8 1 0 -1.394693 -2.509347 0.524675 9 6 0 -2.233874 -0.771384 -0.516334 10 1 0 -1.896533 -1.139094 -1.507054 11 1 0 -3.279582 -1.132129 -0.408811 12 6 0 -2.233463 0.771824 -0.516308 13 1 0 -3.279038 1.133114 -0.409366 14 1 0 -1.895368 1.139396 -1.506825 15 6 0 2.424575 -0.000547 0.357666 16 1 0 2.103578 -0.000898 1.407329 17 1 0 3.506406 -0.000736 0.174262 18 8 0 1.848976 1.166903 -0.299347 19 8 0 1.848412 -1.167180 -0.300306 20 6 0 0.975380 0.673167 -1.281204 21 1 0 0.484387 1.451207 -1.821941 22 6 0 0.975044 -0.672217 -1.281748 23 1 0 0.483643 -1.449570 -1.823101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440183 1.341439 0.000000 4 C 1.341439 2.440181 2.841988 0.000000 5 H 1.087760 2.183950 3.390863 2.127528 0.000000 6 H 2.183949 1.087760 2.127529 3.390863 2.453061 7 H 3.443872 2.126711 1.088697 3.930424 4.302557 8 H 2.126713 3.443872 3.930422 1.088697 2.490169 9 C 2.502709 2.918857 2.576077 1.500135 3.500404 10 H 3.234884 3.714350 3.321987 2.135174 4.150032 11 H 3.201667 3.682621 3.310459 2.126632 4.115872 12 C 2.918869 2.502716 1.500136 2.576082 4.004806 13 H 3.683081 3.201949 2.126665 3.310848 4.743498 14 H 3.713934 3.234635 2.135150 3.321613 4.775852 15 C 3.424250 3.424444 4.088528 4.088340 3.417314 16 H 2.923751 2.924052 3.880254 3.879911 2.693861 17 H 4.489901 4.490113 5.125960 5.125732 4.373587 18 O 3.661451 3.161380 3.372037 4.243110 4.025355 19 O 3.161301 3.661538 4.242943 3.371800 3.237165 20 C 3.535433 3.245264 3.095236 3.661440 4.164651 21 H 4.140001 3.591296 3.033410 4.177183 4.915780 22 C 3.245346 3.535345 3.661025 3.095420 3.747631 23 H 3.591434 4.139826 4.176525 3.033595 4.129229 6 7 8 9 10 6 H 0.000000 7 H 2.490167 0.000000 8 H 4.302560 5.018656 0.000000 9 C 4.004796 3.543060 2.192815 0.000000 10 H 4.776351 4.206503 2.501471 1.109295 0.000000 11 H 4.742954 4.205598 2.514147 1.111397 1.766072 12 C 3.500410 2.192814 3.543058 1.543208 2.178694 13 H 4.116119 2.513937 4.206032 2.175068 2.877354 14 H 4.149817 2.501675 4.206066 2.178701 2.278490 15 C 3.417766 4.572994 4.572611 4.802001 4.842050 16 H 2.694524 4.394832 4.394234 4.807039 5.078387 17 H 4.374080 5.517411 5.516945 5.832807 5.771866 18 O 3.237226 3.605855 4.971440 4.524789 4.561253 19 O 4.025753 4.971381 3.605514 4.107113 3.934672 20 C 3.747516 3.500271 4.359683 3.601536 3.403408 21 H 4.128907 3.187544 4.972276 3.746126 3.532364 22 C 4.164722 4.359239 3.500552 3.300431 2.917995 23 H 4.915799 4.971543 3.187997 3.090708 2.421058 11 12 13 14 15 11 H 0.000000 12 C 2.175077 0.000000 13 H 2.265243 1.111393 0.000000 14 H 2.877761 1.109298 1.766069 0.000000 15 C 5.865610 4.801844 5.865554 4.841250 0.000000 16 H 5.792795 4.807016 5.793006 5.077808 1.097649 17 H 6.904322 5.832652 6.904236 5.771058 1.097267 18 O 5.621357 4.107246 5.129306 3.934320 1.458053 19 O 5.129262 4.524168 5.620852 4.559810 1.458054 20 C 4.703708 3.300223 4.367118 2.917099 2.289094 21 H 4.778915 3.090784 4.032359 2.420693 3.259234 22 C 4.367537 3.600787 4.702922 3.401744 2.289095 23 H 4.032722 3.744992 4.777726 3.530222 3.259237 16 17 18 19 20 16 H 0.000000 17 H 1.867720 0.000000 18 O 2.083585 2.082008 0.000000 19 O 2.083588 2.082007 2.334083 0.000000 20 C 2.992558 2.996435 1.403919 2.260802 0.000000 21 H 3.893401 3.901995 2.064274 3.321429 1.067153 22 C 2.992556 2.996439 2.260803 1.403919 1.345384 23 H 3.893394 3.902009 3.321429 2.064277 2.245322 21 22 23 21 H 0.000000 22 C 2.245324 0.000000 23 H 2.900777 1.067153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866047 0.8909570 0.8497998 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9477213382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539087914641E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966506 0.000000932 0.000489600 2 6 -0.000967148 -0.000000843 0.000490023 3 6 -0.001099221 0.000003899 0.000590808 4 6 -0.001098261 -0.000003937 0.000590257 5 1 -0.000085656 0.000000716 0.000044659 6 1 -0.000085775 -0.000000706 0.000044737 7 1 -0.000110756 -0.000001092 0.000063210 8 1 -0.000110591 0.000001072 0.000063119 9 6 -0.000842895 -0.000000552 0.000402283 10 1 -0.000040757 0.000003042 0.000045076 11 1 -0.000069539 -0.000001383 0.000004108 12 6 -0.000842571 0.000000382 0.000402069 13 1 -0.000069473 0.000001398 0.000003950 14 1 -0.000040603 -0.000003112 0.000045133 15 6 0.000379778 -0.000000148 0.000068956 16 1 -0.000056959 0.000000047 -0.000051285 17 1 0.000019194 -0.000000070 0.000106162 18 8 0.001434573 -0.000013458 -0.000723946 19 8 0.001433882 0.000013455 -0.000723670 20 6 0.001464658 -0.000000390 -0.000884269 21 1 0.000145105 -0.000001357 -0.000093381 22 6 0.001464450 0.000000707 -0.000884227 23 1 0.000145071 0.000001396 -0.000093375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464658 RMS 0.000518013 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005232191 at pt 36 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.47782 # 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 -0.735447 -0.731234 1.485637 2 6 0 -0.735413 0.730771 1.485936 3 6 0 -1.413863 1.420982 0.557142 4 6 0 -1.414066 -1.421030 0.556657 5 1 0 -0.150765 -1.226859 2.257467 6 1 0 -0.150817 1.226050 2.258055 7 1 0 -1.406148 2.509377 0.532226 8 1 0 -1.406406 -2.509415 0.531288 9 6 0 -2.241554 -0.771375 -0.512664 10 1 0 -1.900978 -1.138830 -1.502438 11 1 0 -3.287439 -1.132341 -0.408159 12 6 0 -2.241140 0.771812 -0.512640 13 1 0 -3.286888 1.133329 -0.408733 14 1 0 -1.899792 1.139124 -1.502206 15 6 0 2.428158 -0.000549 0.358165 16 1 0 2.096980 -0.000894 1.404747 17 1 0 3.511620 -0.000744 0.185059 18 8 0 1.858748 1.166889 -0.304319 19 8 0 1.858179 -1.167166 -0.305277 20 6 0 0.988649 0.673168 -1.289226 21 1 0 0.499835 1.451139 -1.832033 22 6 0 0.988311 -0.672214 -1.289770 23 1 0 0.499087 -1.449497 -1.833193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440161 1.341397 0.000000 4 C 1.341397 2.440159 2.842012 0.000000 5 H 1.087759 2.183892 3.390809 2.127530 0.000000 6 H 2.183891 1.087760 2.127531 3.390809 2.452909 7 H 3.443892 2.126709 1.088708 3.930491 4.302546 8 H 2.126711 3.443892 3.930490 1.088708 2.490237 9 C 2.502634 2.918785 2.576041 1.500079 3.500356 10 H 3.233139 3.712726 3.321414 2.134618 4.148238 11 H 3.203125 3.683968 3.310824 2.126908 4.117429 12 C 2.918795 2.502640 1.500080 2.576045 4.004728 13 H 3.684438 3.203413 2.126942 3.311223 4.744932 14 H 3.712296 3.232882 2.134592 3.321029 4.774108 15 C 3.437076 3.437277 4.101398 4.101201 3.429581 16 H 2.926189 2.926495 3.881518 3.881170 2.698606 17 H 4.501411 4.501631 5.140052 5.139813 4.383069 18 O 3.679221 3.181962 3.393621 4.260272 4.041153 19 O 3.181871 3.679310 4.260110 3.393370 3.256850 20 C 3.555941 3.267603 3.120956 3.683204 4.181794 21 H 4.158799 3.612989 3.061259 4.197406 4.931426 22 C 3.267676 3.555859 3.682797 3.121127 3.766698 23 H 3.613116 4.158626 4.196752 3.061429 4.147936 6 7 8 9 10 6 H 0.000000 7 H 2.490236 0.000000 8 H 4.302549 5.018793 0.000000 9 C 4.004719 3.543026 2.192736 0.000000 10 H 4.774624 4.206440 2.501829 1.109355 0.000000 11 H 4.744376 4.205436 2.513400 1.111347 1.766285 12 C 3.500362 2.192735 3.543024 1.543187 2.178524 13 H 4.117681 2.513184 4.205882 2.175183 2.877438 14 H 4.148016 2.502038 4.205991 2.178532 2.277954 15 C 3.430049 4.586058 4.585658 4.812352 4.847571 16 H 2.699281 4.397120 4.396512 4.805515 5.072503 17 H 4.383581 5.532240 5.531753 5.846341 5.782656 18 O 3.256934 3.627896 4.987453 4.540127 4.570271 19 O 4.041561 4.987405 3.627532 4.124012 3.945283 20 C 3.766599 3.524827 4.379429 3.622702 3.417418 21 H 4.147630 3.215954 4.990494 3.767694 3.546897 22 C 4.181876 4.378999 3.525086 3.323516 2.934442 23 H 4.931454 4.989771 3.216380 3.116851 2.442586 11 12 13 14 15 11 H 0.000000 12 C 2.175192 0.000000 13 H 2.265671 1.111342 0.000000 14 H 2.877857 1.109359 1.766283 0.000000 15 C 5.876755 4.812191 5.876697 4.846749 0.000000 16 H 5.792992 4.805489 5.793203 5.071902 1.097730 17 H 6.918065 5.846184 6.917979 5.781828 1.097204 18 O 5.637418 4.124144 5.146805 3.944911 1.458089 19 O 5.146764 4.539499 5.636905 4.568802 1.458090 20 C 4.724518 3.323304 4.389446 2.933524 2.289100 21 H 4.800545 3.116925 4.057839 2.442201 3.259263 22 C 4.389874 3.621946 4.723721 3.415730 2.289101 23 H 4.058213 3.766553 4.799343 3.544733 3.259266 16 17 18 19 20 16 H 0.000000 17 H 1.867845 0.000000 18 O 2.083598 2.082029 0.000000 19 O 2.083601 2.082027 2.334055 0.000000 20 C 2.990024 2.998843 1.403878 2.260767 0.000000 21 H 3.890503 3.904802 2.064305 3.321386 1.067154 22 C 2.990022 2.998846 2.260769 1.403878 1.345382 23 H 3.890496 3.904815 3.321387 2.064308 2.245279 21 22 23 21 H 0.000000 22 C 2.245281 0.000000 23 H 2.900637 1.067154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830001 0.8829899 0.8433561 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4168805476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542145654444E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891797 0.000001066 0.000454543 2 6 -0.000892445 -0.000001006 0.000454974 3 6 -0.000972244 0.000002779 0.000515093 4 6 -0.000971340 -0.000002824 0.000514569 5 1 -0.000079721 0.000000654 0.000041868 6 1 -0.000079844 -0.000000646 0.000041948 7 1 -0.000095234 -0.000000728 0.000053259 8 1 -0.000095075 0.000000710 0.000053167 9 6 -0.000760902 -0.000000439 0.000360176 10 1 -0.000039706 0.000002378 0.000039397 11 1 -0.000062838 -0.000001107 0.000006276 12 6 -0.000760431 0.000000291 0.000359836 13 1 -0.000062755 0.000001139 0.000006079 14 1 -0.000039513 -0.000002464 0.000039447 15 6 0.000365894 -0.000000122 0.000035884 16 1 -0.000044635 0.000000043 -0.000048880 17 1 0.000016940 -0.000000061 0.000089384 18 8 0.001292847 -0.000012800 -0.000644930 19 8 0.001292233 0.000012808 -0.000644702 20 6 0.001310597 -0.000000289 -0.000781415 21 1 0.000129805 -0.000001307 -0.000082308 22 6 0.001310393 0.000000581 -0.000781367 23 1 0.000129768 0.000001343 -0.000082299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310597 RMS 0.000464994 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005418130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.73572 # 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 -0.744607 -0.731227 1.490289 2 6 0 -0.744579 0.730765 1.490593 3 6 0 -1.423657 1.420988 0.562319 4 6 0 -1.423850 -1.421037 0.561828 5 1 0 -0.160563 -1.226780 2.262648 6 1 0 -0.160632 1.225972 2.263247 7 1 0 -1.417458 2.509428 0.538495 8 1 0 -1.417696 -2.509466 0.537545 9 6 0 -2.249280 -0.771366 -0.509004 10 1 0 -1.905746 -1.138596 -1.497903 11 1 0 -3.295320 -1.132531 -0.407247 12 6 0 -2.248859 0.771802 -0.508985 13 1 0 -3.294761 1.133525 -0.407849 14 1 0 -1.904531 1.138878 -1.497668 15 6 0 2.432009 -0.000550 0.358402 16 1 0 2.091128 -0.000891 1.401945 17 1 0 3.516937 -0.000752 0.195137 18 8 0 1.868554 1.166873 -0.309252 19 8 0 1.867980 -1.167150 -0.310208 20 6 0 1.001895 0.673170 -1.297144 21 1 0 0.515245 1.451073 -1.841995 22 6 0 1.001555 -0.672213 -1.297687 23 1 0 0.514493 -1.449426 -1.843154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 1.341361 2.440136 2.842025 0.000000 5 H 1.087758 2.183833 3.390753 2.127538 0.000000 6 H 2.183832 1.087759 2.127539 3.390753 2.452753 7 H 3.443906 2.126711 1.088718 3.930539 4.302527 8 H 2.126712 3.443906 3.930537 1.088718 2.490311 9 C 2.502564 2.918718 2.576005 1.500029 3.500314 10 H 3.231638 3.711324 3.320902 2.134125 4.146708 11 H 3.204345 3.685098 3.311139 2.127144 4.118729 12 C 2.918727 2.502569 1.500030 2.576009 4.004655 13 H 3.685583 3.204642 2.127179 3.311551 4.746135 14 H 3.710877 3.231370 2.134098 3.320503 4.772603 15 C 3.450500 3.450709 4.114428 4.114221 3.442561 16 H 2.929606 2.929918 3.883353 3.883000 2.704391 17 H 4.513510 4.513740 5.154187 5.153936 4.393376 18 O 3.697262 3.202827 3.415093 4.277380 4.057285 19 O 3.202722 3.697354 4.277222 3.414828 3.276908 20 C 3.576644 3.290131 3.146448 3.704823 4.199194 21 H 4.177773 3.634852 3.088846 4.217519 4.947293 22 C 3.290193 3.576567 3.704424 3.146605 3.786033 23 H 3.634967 4.177603 4.216871 3.089000 4.166879 6 7 8 9 10 6 H 0.000000 7 H 2.490310 0.000000 8 H 4.302530 5.018894 0.000000 9 C 4.004646 3.542992 2.192667 0.000000 10 H 4.773139 4.206354 2.502104 1.109411 0.000000 11 H 4.745561 4.205313 2.512778 1.111303 1.766488 12 C 3.500319 2.192666 3.542990 1.543169 2.178372 13 H 4.118989 2.512557 4.205773 2.175288 2.877519 14 H 4.146475 2.502320 4.205891 2.178381 2.277474 15 C 3.443048 4.599002 4.598585 4.822968 4.853570 16 H 2.705080 4.399707 4.399090 4.804633 5.067395 17 H 4.393910 5.546815 5.546305 5.859942 5.793667 18 O 3.277017 3.649521 5.003197 4.555571 4.579675 19 O 4.057705 5.003161 3.649132 4.141013 3.956317 20 C 3.785953 3.548898 4.398826 3.643896 3.431789 21 H 4.166593 3.243793 5.008427 3.789287 3.561739 22 C 4.199290 4.398411 3.549134 3.346606 2.951271 23 H 4.947330 5.007715 3.244190 3.142953 2.464421 11 12 13 14 15 11 H 0.000000 12 C 2.175297 0.000000 13 H 2.266056 1.111298 0.000000 14 H 2.877952 1.109415 1.766486 0.000000 15 C 5.888115 4.822801 5.888053 4.852718 0.000000 16 H 5.793756 4.804601 5.793968 5.066767 1.097808 17 H 6.931857 5.859781 6.931769 5.792812 1.097144 18 O 5.653535 4.141142 5.164364 3.955918 1.458123 19 O 5.164327 4.554932 5.653011 4.578172 1.458123 20 C 4.745369 3.346389 4.411805 2.950323 2.289095 21 H 4.822231 3.143023 4.083351 2.464009 3.259285 22 C 4.412245 3.643133 4.744558 3.430069 2.289096 23 H 4.083739 3.788136 4.821011 3.559544 3.259288 16 17 18 19 20 16 H 0.000000 17 H 1.867971 0.000000 18 O 2.083604 2.082049 0.000000 19 O 2.083608 2.082047 2.334023 0.000000 20 C 2.987619 3.001085 1.403841 2.260735 0.000000 21 H 3.887770 3.907411 2.064344 3.321348 1.067157 22 C 2.987617 3.001089 2.260736 1.403841 1.345383 23 H 3.887763 3.907424 3.321349 2.064347 2.245240 21 22 23 21 H 0.000000 22 C 2.245242 0.000000 23 H 2.900499 1.067157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794892 0.8750700 0.8369076 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8871893574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544884279680E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816657 0.000001046 0.000417961 2 6 -0.000817318 -0.000001010 0.000418407 3 6 -0.000861803 0.000002040 0.000451111 4 6 -0.000860934 -0.000002090 0.000450603 5 1 -0.000073469 0.000000590 0.000038750 6 1 -0.000073600 -0.000000586 0.000038834 7 1 -0.000082554 -0.000000509 0.000045368 8 1 -0.000082397 0.000000491 0.000045275 9 6 -0.000683716 -0.000000403 0.000320804 10 1 -0.000037618 0.000001883 0.000034542 11 1 -0.000056472 -0.000000874 0.000007173 12 6 -0.000683092 0.000000273 0.000320342 13 1 -0.000056369 0.000000925 0.000006940 14 1 -0.000037388 -0.000001985 0.000034589 15 6 0.000351052 -0.000000098 0.000008373 16 1 -0.000033715 0.000000037 -0.000045764 17 1 0.000015394 -0.000000050 0.000074225 18 8 0.001158607 -0.000011906 -0.000571139 19 8 0.001158046 0.000011923 -0.000570941 20 6 0.001171091 -0.000000190 -0.000690260 21 1 0.000116027 -0.000001259 -0.000072496 22 6 0.001170894 0.000000462 -0.000690211 23 1 0.000115989 0.000001291 -0.000072486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171091 RMS 0.000416314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005534185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.99362 # 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 -0.753963 -0.731221 1.495055 2 6 0 -0.753943 0.730759 1.495364 3 6 0 -1.433378 1.420990 0.567402 4 6 0 -1.433561 -1.421039 0.566905 5 1 0 -0.170623 -1.226700 2.267990 6 1 0 -0.170711 1.225893 2.268603 7 1 0 -1.428467 2.509465 0.544502 8 1 0 -1.428683 -2.509505 0.543539 9 6 0 -2.257033 -0.771359 -0.505365 10 1 0 -1.910745 -1.138387 -1.493436 11 1 0 -3.303217 -1.132701 -0.406167 12 6 0 -2.256604 0.771793 -0.505352 13 1 0 -3.302646 1.133705 -0.406804 14 1 0 -1.909492 1.138654 -1.493200 15 6 0 2.436138 -0.000551 0.358374 16 1 0 2.086079 -0.000887 1.398951 17 1 0 3.522373 -0.000759 0.204445 18 8 0 1.878364 1.166857 -0.314129 19 8 0 1.877785 -1.167133 -0.315083 20 6 0 1.015125 0.673172 -1.304971 21 1 0 0.530633 1.451008 -1.851847 22 6 0 1.014783 -0.672212 -1.305513 23 1 0 0.529875 -1.449357 -1.853004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341329 0.000000 4 C 1.341329 2.440113 2.842029 0.000000 5 H 1.087757 2.183772 3.390695 2.127551 0.000000 6 H 2.183771 1.087757 2.127552 3.390695 2.452594 7 H 3.443916 2.126715 1.088728 3.930571 4.302501 8 H 2.126716 3.443916 3.930570 1.088728 2.490389 9 C 2.502501 2.918656 2.575972 1.499984 3.500278 10 H 3.230326 3.710097 3.320442 2.133683 4.145377 11 H 3.205390 3.686068 3.311415 2.127350 4.119842 12 C 2.918665 2.502506 1.499986 2.575975 4.004587 13 H 3.686571 3.205698 2.127387 3.311843 4.747169 14 H 3.709629 3.230044 2.133653 3.320026 4.771281 15 C 3.464486 3.464704 4.127665 4.127449 3.456194 16 H 2.934018 2.934336 3.885844 3.885486 2.711190 17 H 4.526179 4.526419 5.168421 5.168157 4.404471 18 O 3.715507 3.223893 3.436468 4.294447 4.073672 19 O 3.223773 3.715603 4.294294 3.436188 3.297240 20 C 3.597518 3.312822 3.171778 3.726352 4.216819 21 H 4.196911 3.656872 3.116248 4.237579 4.963360 22 C 3.312872 3.597448 3.725962 3.171920 3.805597 23 H 3.656973 4.196744 4.236934 3.116383 4.186032 6 7 8 9 10 6 H 0.000000 7 H 2.490388 0.000000 8 H 4.302504 5.018970 0.000000 9 C 4.004579 3.542958 2.192604 0.000000 10 H 4.771842 4.206258 2.502322 1.109463 0.000000 11 H 4.746572 4.205215 2.512251 1.111264 1.766681 12 C 3.500283 2.192603 3.542957 1.543152 2.178237 13 H 4.120112 2.512021 4.205695 2.175383 2.877596 14 H 4.145133 2.502546 4.205775 2.178246 2.277041 15 C 3.456704 4.611940 4.611504 4.833843 4.859965 16 H 2.711897 4.402725 4.402096 4.804443 5.063044 17 H 4.405030 5.561266 5.560732 5.873601 5.804806 18 O 3.297378 3.670828 5.018744 4.571079 4.589364 19 O 4.074106 5.018721 3.670412 4.158073 3.967657 20 C 3.805540 3.572627 4.417988 3.665114 3.446445 21 H 4.185769 3.271222 5.026177 3.810907 3.576835 22 C 4.216931 4.417589 3.572836 3.369695 2.968391 23 H 4.963408 5.025476 3.271586 3.169017 2.486487 11 12 13 14 15 11 H 0.000000 12 C 2.175393 0.000000 13 H 2.266406 1.111259 0.000000 14 H 2.878048 1.109467 1.766680 0.000000 15 C 5.899701 4.833670 5.899633 4.859075 0.000000 16 H 5.795167 4.804404 5.795379 5.062379 1.097880 17 H 6.945704 5.873434 6.945612 5.803914 1.097088 18 O 5.669675 4.158197 5.181945 3.967223 1.458154 19 O 5.181917 4.570428 5.669139 4.587819 1.458154 20 C 4.766246 3.369470 4.434179 2.967405 2.289082 21 H 4.843960 3.169080 4.108875 2.486041 3.259302 22 C 4.434635 3.664339 4.765418 3.444684 2.289082 23 H 4.109282 3.809743 4.842718 3.574601 3.259304 16 17 18 19 20 16 H 0.000000 17 H 1.868096 0.000000 18 O 2.083606 2.082069 0.000000 19 O 2.083609 2.082067 2.333990 0.000000 20 C 2.985379 3.003134 1.403807 2.260704 0.000000 21 H 3.885241 3.909792 2.064388 3.321314 1.067162 22 C 2.985378 3.003137 2.260705 1.403806 1.345384 23 H 3.885234 3.909805 3.321315 2.064391 2.245203 21 22 23 21 H 0.000000 22 C 2.245205 0.000000 23 H 2.900366 1.067162 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760684 0.8672027 0.8304606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3589288759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547331352316E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742702 0.000000947 0.000381075 2 6 -0.000743397 -0.000000931 0.000381545 3 6 -0.000764630 0.000001541 0.000396241 4 6 -0.000763786 -0.000001594 0.000395741 5 1 -0.000067125 0.000000526 0.000035473 6 1 -0.000067265 -0.000000525 0.000035566 7 1 -0.000072012 -0.000000383 0.000039001 8 1 -0.000071854 0.000000363 0.000038905 9 6 -0.000611724 -0.000000415 0.000284449 10 1 -0.000034948 0.000001510 0.000030361 11 1 -0.000050491 -0.000000678 0.000007280 12 6 -0.000610950 0.000000304 0.000283865 13 1 -0.000050366 0.000000745 0.000007009 14 1 -0.000034677 -0.000001631 0.000030405 15 6 0.000334678 -0.000000079 -0.000013539 16 1 -0.000024346 0.000000034 -0.000042203 17 1 0.000014301 -0.000000043 0.000060864 18 8 0.001032968 -0.000010863 -0.000503249 19 8 0.001032451 0.000010889 -0.000503072 20 6 0.001044471 -0.000000098 -0.000609125 21 1 0.000103583 -0.000001215 -0.000063766 22 6 0.001044276 0.000000352 -0.000609072 23 1 0.000103545 0.000001244 -0.000063754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044471 RMS 0.000371661 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005590435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.25152 # 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 -0.763480 -0.731215 1.499910 2 6 0 -0.763470 0.730753 1.500226 3 6 0 -1.443055 1.420989 0.572416 4 6 0 -1.443227 -1.421039 0.571913 5 1 0 -0.180895 -1.226620 2.273460 6 1 0 -0.181006 1.225813 2.274088 7 1 0 -1.439266 2.509495 0.550319 8 1 0 -1.439456 -2.509535 0.549340 9 6 0 -2.264804 -0.771353 -0.501750 10 1 0 -1.915907 -1.138199 -1.489026 11 1 0 -3.311122 -1.132854 -0.404980 12 6 0 -2.264364 0.771785 -0.501745 13 1 0 -3.310536 1.133873 -0.405665 14 1 0 -1.914605 1.138448 -1.488789 15 6 0 2.440543 -0.000552 0.358088 16 1 0 2.081853 -0.000883 1.395793 17 1 0 3.527938 -0.000767 0.212965 18 8 0 1.888159 1.166840 -0.318939 19 8 0 1.887575 -1.167115 -0.319891 20 6 0 1.028347 0.673176 -1.312720 21 1 0 0.546010 1.450947 -1.861604 22 6 0 1.028002 -0.672212 -1.313262 23 1 0 0.545247 -1.449290 -1.862759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 1.341302 2.440090 2.842027 0.000000 5 H 1.087755 2.183710 3.390638 2.127567 0.000000 6 H 2.183709 1.087755 2.127568 3.390638 2.452433 7 H 3.443923 2.126721 1.088737 3.930594 4.302471 8 H 2.126723 3.443923 3.930593 1.088737 2.490469 9 C 2.502444 2.918601 2.575940 1.499944 3.500248 10 H 3.229158 3.709005 3.320026 2.133282 4.144199 11 H 3.206306 3.686919 3.311660 2.127534 4.120819 12 C 2.918610 2.502449 1.499946 2.575943 4.004526 13 H 3.687446 3.206629 2.127572 3.312110 4.748082 14 H 3.708510 3.228860 2.133251 3.319587 4.770096 15 C 3.478992 3.479222 4.141140 4.140914 3.470422 16 H 2.939412 2.939738 3.889041 3.888677 2.718963 17 H 4.539388 4.539641 5.182795 5.182518 4.416310 18 O 3.733901 3.245100 3.457758 4.311481 4.090253 19 O 3.244962 3.734002 4.311333 3.457461 3.317767 20 C 3.618542 3.335654 3.196997 3.747833 4.234640 21 H 4.216203 3.679038 3.143522 4.257625 4.979609 22 C 3.335690 3.618480 3.747452 3.197123 3.825359 23 H 3.679122 4.216040 4.256985 3.143637 4.205374 6 7 8 9 10 6 H 0.000000 7 H 2.490469 0.000000 8 H 4.302473 5.019030 0.000000 9 C 4.004518 3.542926 2.192548 0.000000 10 H 4.770688 4.206160 2.502499 1.109513 0.000000 11 H 4.747456 4.205134 2.511794 1.111228 1.766864 12 C 3.500253 2.192547 3.542924 1.543138 2.178115 13 H 4.121102 2.511552 4.205638 2.175471 2.877668 14 H 4.143941 2.502735 4.205653 2.178124 2.276647 15 C 3.470958 4.624954 4.624496 4.844971 4.866696 16 H 2.719691 4.406256 4.405614 4.804968 5.059422 17 H 4.416899 5.575691 5.575129 5.887315 5.816010 18 O 3.317938 3.691895 5.034150 4.586624 4.599264 19 O 4.090705 5.034143 3.691448 4.175159 3.979220 20 C 3.825329 3.596122 4.437000 3.686351 3.461329 21 H 4.205138 3.298366 5.043822 3.832557 3.592148 22 C 4.234771 4.436620 3.596302 3.392780 2.985739 23 H 4.979671 5.043135 3.298694 3.195048 2.508731 11 12 13 14 15 11 H 0.000000 12 C 2.175481 0.000000 13 H 2.266727 1.111223 0.000000 14 H 2.878144 1.109517 1.766862 0.000000 15 C 5.911516 4.844787 5.911442 4.865757 0.000000 16 H 5.797268 4.804921 5.797480 5.058712 1.097948 17 H 6.959613 5.887139 6.959514 5.815071 1.097036 18 O 5.685817 4.175276 5.199523 3.978740 1.458183 19 O 5.199506 4.585957 5.685267 4.597665 1.458184 20 C 4.787142 3.392543 4.456557 2.984702 2.289062 21 H 4.865722 3.195102 4.134398 2.508241 3.259315 22 C 4.457035 3.685561 4.786292 3.459514 2.289063 23 H 4.134831 3.831376 4.864454 3.589862 3.259317 16 17 18 19 20 16 H 0.000000 17 H 1.868219 0.000000 18 O 2.083603 2.082090 0.000000 19 O 2.083606 2.082089 2.333956 0.000000 20 C 2.983333 3.004974 1.403774 2.260675 0.000000 21 H 3.882944 3.911930 2.064436 3.321284 1.067169 22 C 2.983331 3.004977 2.260677 1.403774 1.345388 23 H 3.882937 3.911943 3.321284 2.064439 2.245170 21 22 23 21 H 0.000000 22 C 2.245172 0.000000 23 H 2.900237 1.067169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727349 0.8593930 0.8240205 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8323609573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549512039572E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671171 0.000000815 0.000344826 2 6 -0.000671899 -0.000000818 0.000345327 3 6 -0.000678167 0.000001194 0.000348461 4 6 -0.000677319 -0.000001251 0.000347953 5 1 -0.000060864 0.000000464 0.000032174 6 1 -0.000061016 -0.000000465 0.000032273 7 1 -0.000063060 -0.000000311 0.000033743 8 1 -0.000062899 0.000000292 0.000033641 9 6 -0.000545133 -0.000000452 0.000251243 10 1 -0.000032030 0.000001225 0.000026722 11 1 -0.000044927 -0.000000511 0.000006952 12 6 -0.000544197 0.000000357 0.000250534 13 1 -0.000044778 0.000000596 0.000006638 14 1 -0.000031715 -0.000001366 0.000026767 15 6 0.000316501 -0.000000067 -0.000030084 16 1 -0.000016564 0.000000031 -0.000038440 17 1 0.000013440 -0.000000037 0.000049360 18 8 0.000916595 -0.000009762 -0.000441555 19 8 0.000916105 0.000009803 -0.000441394 20 6 0.000929350 -0.000000011 -0.000536642 21 1 0.000092313 -0.000001178 -0.000055967 22 6 0.000929159 0.000000248 -0.000536577 23 1 0.000092274 0.000001205 -0.000055955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929350 RMS 0.000330761 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005605199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.50943 # 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 -0.773132 -0.731209 1.504837 2 6 0 -0.773133 0.730746 1.505161 3 6 0 -1.452708 1.420986 0.577381 4 6 0 -1.452867 -1.421037 0.576869 5 1 0 -0.191340 -1.226539 2.279028 6 1 0 -0.191479 1.225732 2.279676 7 1 0 -1.449918 2.509517 0.555996 8 1 0 -1.450079 -2.509559 0.554997 9 6 0 -2.272586 -0.771347 -0.498162 10 1 0 -1.921189 -1.138031 -1.484664 11 1 0 -3.319032 -1.132993 -0.403729 12 6 0 -2.272130 0.771778 -0.498169 13 1 0 -3.318426 1.134031 -0.404474 14 1 0 -1.919823 1.138255 -1.484428 15 6 0 2.445216 -0.000553 0.357558 16 1 0 2.078438 -0.000879 1.392498 17 1 0 3.533637 -0.000774 0.220710 18 8 0 1.897925 1.166824 -0.323677 19 8 0 1.897336 -1.167099 -0.324628 20 6 0 1.041566 0.673179 -1.320402 21 1 0 0.561388 1.450888 -1.871280 22 6 0 1.041218 -0.672212 -1.320943 23 1 0 0.560617 -1.449226 -1.872432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440070 1.341278 0.000000 4 C 1.341278 2.440068 2.842023 0.000000 5 H 1.087752 2.183648 3.390581 2.127587 0.000000 6 H 2.183647 1.087753 2.127588 3.390581 2.452271 7 H 3.443929 2.126729 1.088745 3.930611 4.302438 8 H 2.126730 3.443929 3.930609 1.088745 2.490551 9 C 2.502394 2.918552 2.575911 1.499909 3.500224 10 H 3.228104 3.708020 3.319649 2.132917 4.143137 11 H 3.207127 3.687680 3.311880 2.127701 4.121698 12 C 2.918560 2.502399 1.499910 2.575914 4.004469 13 H 3.688239 3.207469 2.127742 3.312358 4.748909 14 H 3.707492 3.227786 2.132883 3.319182 4.769015 15 C 3.493976 3.494218 4.154865 4.154627 3.485185 16 H 2.945751 2.946087 3.892956 3.892584 2.727649 17 H 4.553106 4.553373 5.197331 5.197040 4.428840 18 O 3.752404 3.266399 3.478972 4.328489 4.106980 19 O 3.266242 3.752512 4.328348 3.478655 3.338431 20 C 3.639699 3.358609 3.222142 3.769294 4.252633 21 H 4.235641 3.701338 3.170712 4.277687 4.996025 22 C 3.358628 3.639647 3.768923 3.222250 3.845292 23 H 3.701403 4.235482 4.277052 3.170803 4.224885 6 7 8 9 10 6 H 0.000000 7 H 2.490551 0.000000 8 H 4.302440 5.019076 0.000000 9 C 4.004462 3.542895 2.192496 0.000000 10 H 4.769646 4.206067 2.502649 1.109560 0.000000 11 H 4.748245 4.205061 2.511389 1.111195 1.767035 12 C 3.500229 2.192495 3.542893 1.543125 2.178004 13 H 4.121998 2.511132 4.205598 2.175552 2.877733 14 H 4.142862 2.502899 4.205527 2.178014 2.276286 15 C 3.485753 4.638092 4.637609 4.856340 4.873718 16 H 2.728403 4.410343 4.409684 4.806207 5.056500 17 H 4.429464 5.590152 5.589560 5.901084 5.827245 18 O 3.338642 3.712776 5.049454 4.602186 4.609325 19 O 4.107455 5.049467 3.712294 4.192253 3.990947 20 C 3.845293 3.619462 4.455922 3.707606 3.476404 21 H 4.224682 3.325315 5.061419 3.854244 3.607653 22 C 4.252787 4.455566 3.619608 3.415860 3.003273 23 H 4.996104 5.060748 3.325601 3.221053 2.531120 11 12 13 14 15 11 H 0.000000 12 C 2.175563 0.000000 13 H 2.267024 1.111189 0.000000 14 H 2.878240 1.109565 1.767034 0.000000 15 C 5.923558 4.856142 5.923474 4.872716 0.000000 16 H 5.800068 4.806148 5.800281 5.055731 1.098011 17 H 6.973587 5.900894 6.973478 5.826243 1.096990 18 O 5.701948 4.192358 5.217080 3.990408 1.458210 19 O 5.217079 4.601500 5.701381 4.607656 1.458211 20 C 4.808053 3.415607 4.478933 3.002170 2.289039 21 H 4.887516 3.221094 4.159913 2.530573 3.259326 22 C 4.479440 3.706797 4.807175 3.474519 2.289039 23 H 4.160381 3.853040 4.886215 3.605300 3.259329 16 17 18 19 20 16 H 0.000000 17 H 1.868340 0.000000 18 O 2.083596 2.082113 0.000000 19 O 2.083600 2.082112 2.333923 0.000000 20 C 2.981491 3.006602 1.403743 2.260649 0.000000 21 H 3.880891 3.913823 2.064485 3.321257 1.067178 22 C 2.981489 3.006605 2.260650 1.403743 1.345392 23 H 3.880884 3.913835 3.321257 2.064488 2.245140 21 22 23 21 H 0.000000 22 C 2.245142 0.000000 23 H 2.900114 1.067178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694859 0.8516450 0.8175928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3077388009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551449462992E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602893 0.000000672 0.000309873 2 6 -0.000603683 -0.000000689 0.000310425 3 6 -0.000600491 0.000000940 0.000306272 4 6 -0.000599631 -0.000001006 0.000305754 5 1 -0.000054805 0.000000400 0.000028941 6 1 -0.000054974 -0.000000405 0.000029050 7 1 -0.000055299 -0.000000271 0.000029288 8 1 -0.000055130 0.000000251 0.000029180 9 6 -0.000483969 -0.000000494 0.000221185 10 1 -0.000029091 0.000001003 0.000023525 11 1 -0.000039798 -0.000000368 0.000006432 12 6 -0.000482853 0.000000415 0.000220341 13 1 -0.000039618 0.000000472 0.000006070 14 1 -0.000028730 -0.000001165 0.000023576 15 6 0.000296515 -0.000000047 -0.000041721 16 1 -0.000010310 0.000000028 -0.000034673 17 1 0.000012637 -0.000000032 0.000039667 18 8 0.000809742 -0.000008695 -0.000386027 19 8 0.000809268 0.000008738 -0.000385868 20 6 0.000824590 0.000000063 -0.000471705 21 1 0.000082085 -0.000001148 -0.000048980 22 6 0.000824396 0.000000166 -0.000471639 23 1 0.000082044 0.000001171 -0.000048967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824590 RMS 0.000293363 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005602145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76733 # 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 -0.782895 -0.731203 1.509820 2 6 0 -0.782910 0.730740 1.510154 3 6 0 -1.462348 1.420982 0.582305 4 6 0 -1.462493 -1.421034 0.581784 5 1 0 -0.201924 -1.226458 2.284671 6 1 0 -0.202098 1.225652 2.285344 7 1 0 -1.460466 2.509535 0.561566 8 1 0 -1.460592 -2.509578 0.560543 9 6 0 -2.280377 -0.771343 -0.494598 10 1 0 -1.926568 -1.137881 -1.480343 11 1 0 -3.326948 -1.133117 -0.402431 12 6 0 -2.279900 0.771771 -0.494620 13 1 0 -3.326314 1.134183 -0.403256 14 1 0 -1.925119 1.138073 -1.480109 15 6 0 2.450142 -0.000554 0.356802 16 1 0 2.075797 -0.000875 1.389090 17 1 0 3.539470 -0.000781 0.227717 18 8 0 1.907654 1.166809 -0.328344 19 8 0 1.907058 -1.167083 -0.329292 20 6 0 1.054786 0.673184 -1.328025 21 1 0 0.576772 1.450833 -1.880885 22 6 0 1.054435 -0.672213 -1.328565 23 1 0 0.575993 -1.449165 -1.882034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 1.341257 2.440048 2.842015 0.000000 5 H 1.087750 2.183586 3.390525 2.127609 0.000000 6 H 2.183585 1.087750 2.127610 3.390525 2.452110 7 H 3.443933 2.126738 1.088753 3.930622 4.302403 8 H 2.126739 3.443933 3.930620 1.088753 2.490634 9 C 2.502350 2.918508 2.575884 1.499877 3.500205 10 H 3.227142 3.707124 3.319306 2.132582 4.142170 11 H 3.207872 3.688370 3.312078 2.127855 4.122500 12 C 2.918516 2.502355 1.499878 2.575887 4.004419 13 H 3.688970 3.208240 2.127898 3.312591 4.749673 14 H 3.706554 3.226799 2.132544 3.318803 4.768016 15 C 3.509391 3.509649 4.168836 4.168584 3.500425 16 H 2.952977 2.953324 3.897570 3.897190 2.737176 17 H 4.567290 4.567575 5.212037 5.211729 4.442001 18 O 3.770987 3.287759 3.500114 4.345474 4.123820 19 O 3.287578 3.771104 4.345341 3.499775 3.359186 20 C 3.660975 3.381671 3.247234 3.790754 4.270777 21 H 4.255215 3.723763 3.197845 4.297785 5.012596 22 C 3.381669 3.660934 3.790394 3.247320 3.865372 23 H 3.723804 4.255061 4.297155 3.197908 4.244548 6 7 8 9 10 6 H 0.000000 7 H 2.490634 0.000000 8 H 4.302405 5.019113 0.000000 9 C 4.004412 3.542866 2.192449 0.000000 10 H 4.768698 4.205982 2.502779 1.109605 0.000000 11 H 4.748959 4.204993 2.511025 1.111164 1.767195 12 C 3.500210 2.192448 3.542864 1.543114 2.177903 13 H 4.122822 2.510749 4.205570 2.175627 2.877790 14 H 4.141873 2.503047 4.205402 2.177914 2.275954 15 C 3.501033 4.651380 4.650866 4.867937 4.881005 16 H 2.737964 4.414987 4.414310 4.808134 5.054241 17 H 4.442668 5.604686 5.604058 5.914908 5.838497 18 O 3.359446 3.733508 5.064683 4.617756 4.619519 19 O 4.124324 5.064718 3.732984 4.209341 4.002807 20 C 3.865413 3.642696 4.474795 3.728884 3.491652 21 H 4.244386 3.352127 5.079004 3.875972 3.623339 22 C 4.270961 4.474465 3.642801 3.438939 3.020970 23 H 5.012695 5.078352 3.352363 3.247041 2.553638 11 12 13 14 15 11 H 0.000000 12 C 2.175639 0.000000 13 H 2.267300 1.111158 0.000000 14 H 2.878336 1.109610 1.767194 0.000000 15 C 5.935815 4.867721 5.935719 4.879920 0.000000 16 H 5.803548 4.808060 5.803763 5.053398 1.098068 17 H 6.987630 5.914700 6.987507 5.837413 1.096950 18 O 5.718059 4.209431 5.234605 4.002191 1.458236 19 O 5.234627 4.617045 5.717471 4.617760 1.458237 20 C 4.828979 3.438665 4.501306 3.019782 2.289014 21 H 4.909344 3.247065 4.185419 2.553018 3.259338 22 C 4.501852 3.728048 4.828066 3.489676 2.289014 23 H 4.185936 3.874738 4.908000 3.620898 3.259340 16 17 18 19 20 16 H 0.000000 17 H 1.868456 0.000000 18 O 2.083587 2.082137 0.000000 19 O 2.083591 2.082136 2.333892 0.000000 20 C 2.979855 3.008026 1.403713 2.260624 0.000000 21 H 3.879081 3.915478 2.064534 3.321233 1.067188 22 C 2.979853 3.008029 2.260625 1.403713 1.345397 23 H 3.879073 3.915490 3.321233 2.064537 2.245113 21 22 23 21 H 0.000000 22 C 2.245115 0.000000 23 H 2.899998 1.067188 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663192 0.8439624 0.8111823 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7853085205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553164932941E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538411 0.000000532 0.000276650 2 6 -0.000539265 -0.000000562 0.000277252 3 6 -0.000530234 0.000000751 0.000268637 4 6 -0.000529326 -0.000000822 0.000268087 5 1 -0.000049028 0.000000340 0.000025836 6 1 -0.000049215 -0.000000347 0.000025955 7 1 -0.000048458 -0.000000248 0.000025433 8 1 -0.000048277 0.000000226 0.000025316 9 6 -0.000428111 -0.000000533 0.000194168 10 1 -0.000026272 0.000000824 0.000020691 11 1 -0.000035106 -0.000000246 0.000005870 12 6 -0.000426797 0.000000471 0.000193174 13 1 -0.000034890 0.000000369 0.000005452 14 1 -0.000025854 -0.000001013 0.000020750 15 6 0.000274952 -0.000000035 -0.000049062 16 1 -0.000005455 0.000000025 -0.000031054 17 1 0.000011777 -0.000000027 0.000031658 18 8 0.000712294 -0.000007715 -0.000336384 19 8 0.000711824 0.000007767 -0.000336221 20 6 0.000729261 0.000000127 -0.000413443 21 1 0.000072791 -0.000001123 -0.000042708 22 6 0.000729052 0.000000095 -0.000413361 23 1 0.000072750 0.000001144 -0.000042695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729261 RMS 0.000259226 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005607863 at pt 71 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.02524 # 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 -0.792749 -0.731198 1.514846 2 6 0 -0.792782 0.730734 1.515192 3 6 0 -1.471981 1.420977 0.587196 4 6 0 -1.472108 -1.421030 0.586662 5 1 0 -0.212619 -1.226379 2.290371 6 1 0 -0.212838 1.225572 2.291075 7 1 0 -1.470933 2.509550 0.567047 8 1 0 -1.471016 -2.509594 0.565995 9 6 0 -2.288179 -0.771339 -0.491055 10 1 0 -1.932040 -1.137749 -1.476056 11 1 0 -3.334871 -1.133227 -0.401091 12 6 0 -2.287674 0.771765 -0.491098 13 1 0 -3.334200 1.134329 -0.402019 14 1 0 -1.930481 1.137899 -1.475827 15 6 0 2.455299 -0.000554 0.355843 16 1 0 2.073873 -0.000871 1.385591 17 1 0 3.545431 -0.000788 0.234046 18 8 0 1.917341 1.166795 -0.332940 19 8 0 1.916739 -1.167069 -0.333886 20 6 0 1.068010 0.673189 -1.335596 21 1 0 0.592169 1.450781 -1.890428 22 6 0 1.067654 -0.672213 -1.336134 23 1 0 0.591380 -1.449107 -1.891572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440030 1.341239 0.000000 4 C 1.341239 2.440029 2.842007 0.000000 5 H 1.087747 2.183525 3.390470 2.127633 0.000000 6 H 2.183524 1.087748 2.127635 3.390470 2.451951 7 H 3.443937 2.126747 1.088760 3.930629 4.302367 8 H 2.126748 3.443937 3.930627 1.088760 2.490718 9 C 2.502311 2.918469 2.575859 1.499848 3.500191 10 H 3.226262 3.706306 3.318997 2.132274 4.141284 11 H 3.208555 3.688998 3.312254 2.127997 4.123239 12 C 2.918477 2.502316 1.499850 2.575862 4.004372 13 H 3.689652 3.208955 2.128044 3.312814 4.750386 14 H 3.705682 3.225885 2.132233 3.318446 4.767085 15 C 3.525188 3.525466 4.183038 4.182770 3.516082 16 H 2.961015 2.961377 3.902841 3.902451 2.747461 17 H 4.581895 4.582200 5.226907 5.226579 4.455725 18 O 3.789628 3.309156 3.521188 4.362440 4.140745 19 O 3.308946 3.789756 4.362315 3.520823 3.380001 20 C 3.682356 3.404827 3.272288 3.812221 4.289056 21 H 4.274918 3.746306 3.224938 4.317930 5.029309 22 C 3.404800 3.682329 3.811875 3.272349 3.885580 23 H 3.746318 4.274770 4.317306 3.224968 4.264349 6 7 8 9 10 6 H 0.000000 7 H 2.490718 0.000000 8 H 4.302369 5.019143 0.000000 9 C 4.004366 3.542838 2.192405 0.000000 10 H 4.767832 4.205910 2.502893 1.109648 0.000000 11 H 4.749609 4.204923 2.510696 1.111135 1.767344 12 C 3.500197 2.192404 3.542836 1.543104 2.177811 13 H 4.123589 2.510396 4.205553 2.175697 2.877837 14 H 4.140958 2.503186 4.205276 2.177823 2.275648 15 C 3.516741 4.664818 4.664268 4.879747 4.888539 16 H 2.748292 4.420167 4.419464 4.810709 5.052609 17 H 4.456447 5.619305 5.618633 5.928788 5.849771 18 O 3.380322 3.754113 5.079851 4.633332 4.629835 19 O 4.141286 5.079914 3.753537 4.226422 4.014787 20 C 3.885671 3.665856 4.493640 3.750188 3.507067 21 H 4.264238 3.378840 5.096598 3.897752 3.639206 22 C 4.289277 4.493343 3.665911 3.462022 3.038826 23 H 5.029435 5.095969 3.379015 3.273023 2.576285 11 12 13 14 15 11 H 0.000000 12 C 2.175711 0.000000 13 H 2.267557 1.111128 0.000000 14 H 2.878434 1.109654 1.767344 0.000000 15 C 5.948274 4.879506 5.948161 4.887346 0.000000 16 H 5.807665 4.810615 5.807881 5.051669 1.098120 17 H 7.001741 5.928557 7.001600 5.848580 1.096915 18 O 5.734150 4.226490 5.252096 4.014070 1.458261 19 O 5.252149 4.632589 5.733536 4.627959 1.458262 20 C 4.849927 3.461720 4.523678 3.037526 2.288988 21 H 4.931214 3.273023 4.210924 2.575568 3.259350 22 C 4.524275 3.749318 4.848968 3.504973 2.288989 23 H 4.211503 3.896479 4.929816 3.636650 3.259352 16 17 18 19 20 16 H 0.000000 17 H 1.868566 0.000000 18 O 2.083577 2.082162 0.000000 19 O 2.083580 2.082161 2.333864 0.000000 20 C 2.978418 3.009259 1.403684 2.260600 0.000000 21 H 3.877504 3.916912 2.064582 3.321212 1.067199 22 C 2.978416 3.009262 2.260601 1.403684 1.345403 23 H 3.877496 3.916925 3.321213 2.064585 2.245089 21 22 23 21 H 0.000000 22 C 2.245091 0.000000 23 H 2.899889 1.067199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632326 0.8363487 0.8047933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2653047840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554678124081E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477968 0.000000400 0.000245372 2 6 -0.000478924 -0.000000444 0.000246054 3 6 -0.000466445 0.000000601 0.000234847 4 6 -0.000465475 -0.000000679 0.000234259 5 1 -0.000043574 0.000000282 0.000022891 6 1 -0.000043786 -0.000000293 0.000023024 7 1 -0.000042357 -0.000000231 0.000022048 8 1 -0.000042159 0.000000207 0.000021917 9 6 -0.000377337 -0.000000558 0.000170005 10 1 -0.000023643 0.000000672 0.000018159 11 1 -0.000030843 -0.000000140 0.000005345 12 6 -0.000375785 0.000000516 0.000168836 13 1 -0.000030582 0.000000286 0.000004862 14 1 -0.000023161 -0.000000893 0.000018232 15 6 0.000252200 -0.000000024 -0.000052805 16 1 -0.000001820 0.000000024 -0.000027678 17 1 0.000010798 -0.000000025 0.000025149 18 8 0.000623874 -0.000006850 -0.000292184 19 8 0.000623392 0.000006914 -0.000292008 20 6 0.000642576 0.000000176 -0.000361134 21 1 0.000064351 -0.000001105 -0.000037079 22 6 0.000642364 0.000000041 -0.000361049 23 1 0.000064304 0.000001123 -0.000037064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642576 RMS 0.000228123 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005647524 at pt 71 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.28314 # 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 -0.802678 -0.731193 1.519904 2 6 0 -0.802733 0.730728 1.520266 3 6 0 -1.481608 1.420971 0.592055 4 6 0 -1.481713 -1.421026 0.591507 5 1 0 -0.223400 -1.226301 2.296107 6 1 0 -0.223676 1.225493 2.296854 7 1 0 -1.481330 2.509561 0.572451 8 1 0 -1.481360 -2.509607 0.571361 9 6 0 -2.295996 -0.771336 -0.487527 10 1 0 -1.937611 -1.137635 -1.471801 11 1 0 -3.342806 -1.133322 -0.399698 12 6 0 -2.295453 0.771759 -0.487598 13 1 0 -3.342087 1.134473 -0.400764 14 1 0 -1.935906 1.137730 -1.471577 15 6 0 2.460663 -0.000555 0.354705 16 1 0 2.072595 -0.000866 1.382019 17 1 0 3.551509 -0.000796 0.239765 18 8 0 1.926988 1.166783 -0.337471 19 8 0 1.926378 -1.167056 -0.338413 20 6 0 1.081241 0.673195 -1.343120 21 1 0 0.607585 1.450734 -1.899916 22 6 0 1.080880 -0.672214 -1.343656 23 1 0 0.606783 -1.449052 -1.901055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440012 1.341224 0.000000 4 C 1.341224 2.440011 2.841997 0.000000 5 H 1.087744 2.183465 3.390417 2.127659 0.000000 6 H 2.183463 1.087744 2.127661 3.390417 2.451793 7 H 3.443940 2.126757 1.088767 3.930633 4.302330 8 H 2.126758 3.443940 3.930632 1.088767 2.490801 9 C 2.502277 2.918435 2.575837 1.499823 3.500181 10 H 3.225456 3.705562 3.318720 2.131992 4.140473 11 H 3.209180 3.689568 3.312408 2.128128 4.123919 12 C 2.918443 2.502282 1.499824 2.575839 4.004331 13 H 3.690294 3.209623 2.128180 3.313030 4.751060 14 H 3.704867 3.225036 2.131945 3.318108 4.766211 15 C 3.541315 3.541619 4.197448 4.197159 3.532094 16 H 2.969779 2.970161 3.908711 3.908308 2.758413 17 H 4.596866 4.597198 5.241926 5.241574 4.469938 18 O 3.808311 3.330572 3.542197 4.379384 4.157734 19 O 3.330325 3.808454 4.379272 3.541799 3.400846 20 C 3.703831 3.428068 3.297312 3.833703 4.307453 21 H 4.294743 3.768959 3.252005 4.338129 5.046153 22 C 3.428009 3.703822 3.833373 3.297342 3.905898 23 H 3.768934 4.294603 4.337512 3.251995 4.284273 6 7 8 9 10 6 H 0.000000 7 H 2.490801 0.000000 8 H 4.302332 5.019168 0.000000 9 C 4.004324 3.542812 2.192364 0.000000 10 H 4.767043 4.205853 2.502994 1.109689 0.000000 11 H 4.750197 4.204850 2.510398 1.111107 1.767483 12 C 3.500187 2.192363 3.542810 1.543095 2.177726 13 H 4.124307 2.510065 4.205550 2.175762 2.877872 14 H 4.140109 2.503319 4.205149 2.177740 2.275366 15 C 3.532819 4.678398 4.677801 4.891755 4.896314 16 H 2.759301 4.425837 4.425104 4.813878 5.051563 17 H 4.470729 5.634007 5.633281 5.942727 5.861084 18 O 3.401245 3.774605 5.094963 4.648916 4.640278 19 O 4.158323 5.095062 3.773964 4.243498 4.026890 20 C 3.906053 3.688960 4.512470 3.771530 3.522660 21 H 4.284227 3.405478 5.114215 3.919594 3.655265 22 C 4.307722 4.512215 3.688953 3.485122 3.056850 23 H 5.046315 5.113616 3.405577 3.299013 2.599074 11 12 13 14 15 11 H 0.000000 12 C 2.175777 0.000000 13 H 2.267796 1.111100 0.000000 14 H 2.878536 1.109695 1.767483 0.000000 15 C 5.960918 4.891481 5.960782 4.894979 0.000000 16 H 5.812362 4.813758 5.812580 5.050494 1.098167 17 H 7.015918 5.942463 7.015752 5.859749 1.096885 18 O 5.750225 4.243536 5.269554 4.026039 1.458285 19 O 5.269649 4.648131 5.749578 4.638247 1.458286 20 C 4.870908 3.484781 4.546058 3.055400 2.288963 21 H 4.953140 3.298982 4.236435 2.598229 3.259363 22 C 4.546722 3.770613 4.869887 3.520407 2.288964 23 H 4.237100 3.918270 4.951672 3.652556 3.259366 16 17 18 19 20 16 H 0.000000 17 H 1.868670 0.000000 18 O 2.083567 2.082189 0.000000 19 O 2.083570 2.082187 2.333839 0.000000 20 C 2.977167 3.010318 1.403656 2.260578 0.000000 21 H 3.876144 3.918145 2.064627 3.321194 1.067211 22 C 2.977165 3.010321 2.260579 1.403655 1.345409 23 H 3.876135 3.918159 3.321194 2.064631 2.245069 21 22 23 21 H 0.000000 22 C 2.245071 0.000000 23 H 2.899787 1.067211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602245 0.8288065 0.7984300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7479467166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556007223314E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421675 0.000000284 0.000216165 2 6 -0.000422751 -0.000000341 0.000216942 3 6 -0.000408484 0.000000480 0.000204433 4 6 -0.000407405 -0.000000568 0.000203779 5 1 -0.000038454 0.000000232 0.000020113 6 1 -0.000038699 -0.000000247 0.000020264 7 1 -0.000036870 -0.000000215 0.000019040 8 1 -0.000036650 0.000000188 0.000018893 9 6 -0.000331355 -0.000000568 0.000148486 10 1 -0.000021233 0.000000536 0.000015887 11 1 -0.000026998 -0.000000046 0.000004892 12 6 -0.000329514 0.000000547 0.000147099 13 1 -0.000026679 0.000000218 0.000004325 14 1 -0.000020670 -0.000000796 0.000015980 15 6 0.000228724 -0.000000013 -0.000053664 16 1 0.000000788 0.000000024 -0.000024594 17 1 0.000009684 -0.000000022 0.000019929 18 8 0.000543943 -0.000006117 -0.000252885 19 8 0.000543434 0.000006191 -0.000252692 20 6 0.000563873 0.000000201 -0.000314230 21 1 0.000056698 -0.000001093 -0.000032027 22 6 0.000563644 0.000000018 -0.000314125 23 1 0.000056648 0.000001108 -0.000032010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563873 RMS 0.000199838 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005745745 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.54105 # 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 -0.812663 -0.731189 1.524981 2 6 0 -0.812748 0.730722 1.525365 3 6 0 -1.491227 1.420965 0.596885 4 6 0 -1.491305 -1.421022 0.596316 5 1 0 -0.234241 -1.226224 2.301864 6 1 0 -0.234592 1.225415 2.302664 7 1 0 -1.491664 2.509570 0.577782 8 1 0 -1.491624 -2.509617 0.576643 9 6 0 -2.303837 -0.771333 -0.484005 10 1 0 -1.943301 -1.137542 -1.467571 11 1 0 -3.350763 -1.133398 -0.398233 12 6 0 -2.303243 0.771754 -0.484114 13 1 0 -3.349977 1.134618 -0.399484 14 1 0 -1.941399 1.137563 -1.467356 15 6 0 2.466204 -0.000555 0.353414 16 1 0 2.071885 -0.000860 1.378390 17 1 0 3.557687 -0.000804 0.244953 18 8 0 1.936594 1.166773 -0.341940 19 8 0 1.935974 -1.167044 -0.342879 20 6 0 1.094484 0.673201 -1.350606 21 1 0 0.623029 1.450691 -1.909359 22 6 0 1.094118 -0.672215 -1.351139 23 1 0 0.622211 -1.449001 -1.910491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 1.341210 2.439994 2.841987 0.000000 5 H 1.087741 2.183406 3.390365 2.127686 0.000000 6 H 2.183404 1.087741 2.127688 3.390366 2.451639 7 H 3.443943 2.126767 1.088773 3.930636 4.302293 8 H 2.126768 3.443943 3.930634 1.088773 2.490883 9 C 2.502247 2.918404 2.575816 1.499800 3.500174 10 H 3.224722 3.704892 3.318479 2.131734 4.139733 11 H 3.209747 3.690080 3.312538 2.128249 4.124543 12 C 2.918412 2.502252 1.499801 2.575818 4.004293 13 H 3.690902 3.210250 2.128308 3.313243 4.751702 14 H 3.704101 3.224244 2.131680 3.317784 4.765386 15 C 3.557719 3.558056 4.212037 4.211722 3.548397 16 H 2.979176 2.979585 3.915112 3.914693 2.769934 17 H 4.612147 4.612515 5.257073 5.256691 4.484557 18 O 3.827019 3.351992 3.563140 4.396306 4.174765 19 O 3.351698 3.827182 4.396209 3.562700 3.421695 20 C 3.725389 3.451384 3.322315 3.855202 4.325952 21 H 4.314685 3.791720 3.279058 4.358389 5.063120 22 C 3.451284 3.725405 3.854894 3.322305 3.926308 23 H 3.791647 4.314557 4.357781 3.278996 4.304308 6 7 8 9 10 6 H 0.000000 7 H 2.490884 0.000000 8 H 4.302295 5.019187 0.000000 9 C 4.004286 3.542787 2.192327 0.000000 10 H 4.766333 4.205814 2.503080 1.109728 0.000000 11 H 4.750723 4.204768 2.510132 1.111082 1.767611 12 C 3.500180 2.192325 3.542785 1.543087 2.177649 13 H 4.124981 2.509754 4.205562 2.175822 2.877891 14 H 4.139319 2.503449 4.205015 2.177665 2.275106 15 C 3.549208 4.692098 4.691441 4.903943 4.904331 16 H 2.770897 4.431943 4.431169 4.817582 5.051066 17 H 4.485440 5.648779 5.647982 5.956724 5.872460 18 O 3.422196 3.794990 5.110022 4.664515 4.650861 19 O 4.175418 5.110167 3.794265 4.260576 4.039132 20 C 3.926547 3.712021 4.531288 3.792923 3.538448 21 H 4.304348 3.432059 5.131861 3.941519 3.671536 22 C 4.326286 4.531088 3.711934 3.508254 3.075061 23 H 5.063328 5.131301 3.432060 3.325034 2.622030 11 12 13 14 15 11 H 0.000000 12 C 2.175840 0.000000 13 H 2.268017 1.111073 0.000000 14 H 2.878645 1.109735 1.767611 0.000000 15 C 5.973727 4.903625 5.973561 4.902804 0.000000 16 H 5.817573 4.817427 5.817795 5.049825 1.098209 17 H 7.030160 5.956416 7.029957 5.870931 1.096859 18 O 5.766291 4.260572 5.286982 4.038099 1.458307 19 O 5.287135 4.663673 5.765599 4.648622 1.458308 20 C 4.891937 3.507859 4.568454 3.073411 2.288940 21 H 4.975143 3.324958 4.261971 2.621013 3.259379 22 C 4.569211 3.791944 4.890835 3.535982 2.288941 23 H 4.262752 3.940125 4.973581 3.668621 3.259382 16 17 18 19 20 16 H 0.000000 17 H 1.868767 0.000000 18 O 2.083557 2.082216 0.000000 19 O 2.083560 2.082214 2.333817 0.000000 20 C 2.976087 3.011222 1.403627 2.260557 0.000000 21 H 3.874982 3.919198 2.064671 3.321178 1.067223 22 C 2.976085 3.011225 2.260559 1.403627 1.345415 23 H 3.874972 3.919213 3.321179 2.064674 2.245050 21 22 23 21 H 0.000000 22 C 2.245052 0.000000 23 H 2.899692 1.067224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572933 0.8213382 0.7920960 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2334340998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557169061971E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369456 0.000000178 0.000189006 2 6 -0.000370709 -0.000000251 0.000189910 3 6 -0.000355852 0.000000382 0.000177060 4 6 -0.000354628 -0.000000477 0.000176317 5 1 -0.000033687 0.000000181 0.000017527 6 1 -0.000033973 -0.000000202 0.000017703 7 1 -0.000031954 -0.000000203 0.000016377 8 1 -0.000031700 0.000000168 0.000016207 9 6 -0.000289857 -0.000000555 0.000129364 10 1 -0.000019048 0.000000412 0.000013838 11 1 -0.000023543 0.000000032 0.000004523 12 6 -0.000287651 0.000000565 0.000127704 13 1 -0.000023149 0.000000172 0.000003850 14 1 -0.000018379 -0.000000726 0.000013959 15 6 0.000205021 -0.000000003 -0.000052306 16 1 0.000002563 0.000000024 -0.000021826 17 1 0.000008441 -0.000000021 0.000015788 18 8 0.000471818 -0.000005523 -0.000218005 19 8 0.000471267 0.000005612 -0.000217780 20 6 0.000492615 0.000000234 -0.000272174 21 1 0.000049774 -0.000001088 -0.000027504 22 6 0.000492366 -0.000000010 -0.000272054 23 1 0.000049719 0.000001101 -0.000027485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492615 RMS 0.000174163 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005929539 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.79896 # 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 -0.822688 -0.731185 1.530066 2 6 0 -0.822812 0.730716 1.530478 3 6 0 -1.500837 1.420958 0.601684 4 6 0 -1.500879 -1.421019 0.601089 5 1 0 -0.245112 -1.226150 2.307618 6 1 0 -0.245566 1.225338 2.308494 7 1 0 -1.501939 2.509576 0.583047 8 1 0 -1.501805 -2.509626 0.581839 9 6 0 -2.311714 -0.771332 -0.480480 10 1 0 -1.949139 -1.137474 -1.463361 11 1 0 -3.358754 -1.133453 -0.396667 12 6 0 -2.311048 0.771748 -0.480641 13 1 0 -3.357874 1.134769 -0.398175 14 1 0 -1.946964 1.137392 -1.463161 15 6 0 2.471892 -0.000555 0.351998 16 1 0 2.071660 -0.000853 1.374721 17 1 0 3.563948 -0.000813 0.249688 18 8 0 1.946161 1.166765 -0.346352 19 8 0 1.945529 -1.167033 -0.347285 20 6 0 1.107748 0.673207 -1.358062 21 1 0 0.638514 1.450652 -1.918770 22 6 0 1.107373 -0.672215 -1.358591 23 1 0 0.637675 -1.448952 -1.919891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439980 1.341198 0.000000 4 C 1.341198 2.439979 2.841977 0.000000 5 H 1.087737 2.183348 3.390316 2.127714 0.000000 6 H 2.183347 1.087738 2.127716 3.390316 2.451489 7 H 3.443946 2.126778 1.088778 3.930636 4.302257 8 H 2.126779 3.443946 3.930635 1.088778 2.490964 9 C 2.502220 2.918377 2.575797 1.499779 3.500170 10 H 3.224061 3.704297 3.318276 2.131499 4.139065 11 H 3.210257 3.690530 3.312638 2.128359 4.125108 12 C 2.918385 2.502225 1.499781 2.575799 4.004258 13 H 3.691485 3.210840 2.128428 3.313458 4.752319 14 H 3.703374 3.223503 2.131436 3.317466 4.764599 15 C 3.574342 3.574723 4.226775 4.226425 3.564918 16 H 2.989108 2.989552 3.921973 3.921532 2.781921 17 H 4.627676 4.628090 5.272322 5.271901 4.499496 18 O 3.845735 3.373402 3.584018 4.413202 4.191811 19 O 3.373045 3.845927 4.413126 3.583524 3.442515 20 C 3.747023 3.474770 3.347305 3.876723 4.344536 21 H 4.334742 3.814589 3.306114 4.378719 5.080199 22 C 3.474615 3.747072 3.876443 3.347242 3.946790 23 H 3.814453 4.334631 4.378123 3.305985 4.324441 6 7 8 9 10 6 H 0.000000 7 H 2.490965 0.000000 8 H 4.302259 5.019203 0.000000 9 C 4.004251 3.542764 2.192292 0.000000 10 H 4.765704 4.205799 2.503149 1.109764 0.000000 11 H 4.751182 4.204671 2.509898 1.111058 1.767729 12 C 3.500176 2.192290 3.542762 1.543080 2.177578 13 H 4.125617 2.509459 4.205596 2.175878 2.877888 14 H 4.138582 2.503578 4.204870 2.177597 2.274867 15 C 3.565848 4.705898 4.705160 4.916299 4.912599 16 H 2.782987 4.438425 4.437596 4.821760 5.051084 17 H 4.500503 5.663602 5.662713 5.970782 5.883933 18 O 3.443153 3.815274 5.125023 4.680139 4.661608 19 O 4.192553 5.125233 3.814438 4.277667 4.051535 20 C 3.947143 3.735052 4.550100 3.814388 3.554464 21 H 4.324595 3.458605 5.149545 3.963550 3.688054 22 C 4.344958 4.549974 3.734858 3.531439 3.093495 23 H 5.080471 5.149038 3.458477 3.351115 2.645194 11 12 13 14 15 11 H 0.000000 12 C 2.175898 0.000000 13 H 2.268223 1.111048 0.000000 14 H 2.878767 1.109773 1.767730 0.000000 15 C 5.986684 4.915919 5.986475 4.910806 0.000000 16 H 5.823229 4.821557 5.823455 5.049605 1.098247 17 H 7.044462 5.970411 7.044209 5.882134 1.096838 18 O 5.782357 4.277604 5.304384 4.050252 1.458329 19 O 5.304619 4.679220 5.781605 4.659083 1.458330 20 C 4.913037 3.530969 4.590882 3.091565 2.288919 21 H 4.997254 3.350976 4.287552 2.643937 3.259397 22 C 4.591768 3.813323 4.911824 3.551702 2.288920 23 H 4.288496 3.962060 4.995563 3.684853 3.259400 16 17 18 19 20 16 H 0.000000 17 H 1.868856 0.000000 18 O 2.083548 2.082243 0.000000 19 O 2.083552 2.082241 2.333799 0.000000 20 C 2.975161 3.011989 1.403600 2.260538 0.000000 21 H 3.873998 3.920092 2.064711 3.321164 1.067237 22 C 2.975159 3.011993 2.260539 1.403599 1.345422 23 H 3.873987 3.920109 3.321165 2.064715 2.245035 21 22 23 21 H 0.000000 22 C 2.245037 0.000000 23 H 2.899604 1.067237 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544377 0.8139459 0.7857946 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7219513422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558179233987E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321233 0.000000085 0.000163878 2 6 -0.000322722 -0.000000177 0.000164961 3 6 -0.000308190 0.000000300 0.000152471 4 6 -0.000306744 -0.000000409 0.000151603 5 1 -0.000029256 0.000000134 0.000015126 6 1 -0.000029602 -0.000000162 0.000015333 7 1 -0.000027547 -0.000000191 0.000014016 8 1 -0.000027246 0.000000148 0.000013814 9 6 -0.000252536 -0.000000527 0.000112432 10 1 -0.000017078 0.000000293 0.000011984 11 1 -0.000020462 0.000000102 0.000004237 12 6 -0.000249835 0.000000573 0.000110407 13 1 -0.000019962 0.000000144 0.000003419 14 1 -0.000016270 -0.000000678 0.000012148 15 6 0.000181533 0.000000006 -0.000049331 16 1 0.000003680 0.000000027 -0.000019367 17 1 0.000007099 -0.000000021 0.000012531 18 8 0.000406861 -0.000005052 -0.000187024 19 8 0.000406248 0.000005160 -0.000186762 20 6 0.000428269 0.000000261 -0.000234561 21 1 0.000043536 -0.000001092 -0.000023461 22 6 0.000427987 -0.000000026 -0.000234414 23 1 0.000043473 0.000001100 -0.000023440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428269 RMS 0.000150912 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223106 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.05687 # 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 -0.832729 -0.731183 1.535142 2 6 0 -0.832909 0.730709 1.535595 3 6 0 -1.510439 1.420951 0.606453 4 6 0 -1.510430 -1.421015 0.605822 5 1 0 -0.255978 -1.226080 2.313345 6 1 0 -0.256578 1.225264 2.314327 7 1 0 -1.512162 2.509581 0.588250 8 1 0 -1.511897 -2.509634 0.586947 9 6 0 -2.319642 -0.771331 -0.476937 10 1 0 -1.955167 -1.137437 -1.459167 11 1 0 -3.366795 -1.133479 -0.394959 12 6 0 -2.318874 0.771743 -0.477174 13 1 0 -3.365781 1.134933 -0.396833 14 1 0 -1.952601 1.137209 -1.458987 15 6 0 2.477695 -0.000555 0.350485 16 1 0 2.071836 -0.000844 1.371023 17 1 0 3.570267 -0.000823 0.254052 18 8 0 1.955687 1.166758 -0.350708 19 8 0 1.955039 -1.167024 -0.351633 20 6 0 1.121041 0.673215 -1.365496 21 1 0 0.654057 1.450618 -1.928165 22 6 0 1.120656 -0.672214 -1.366020 23 1 0 0.653191 -1.448907 -1.929271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439966 1.341187 0.000000 4 C 1.341187 2.439965 2.841966 0.000000 5 H 1.087734 2.183293 3.390269 2.127742 0.000000 6 H 2.183291 1.087734 2.127744 3.390269 2.451344 7 H 3.443948 2.126789 1.088783 3.930636 4.302222 8 H 2.126790 3.443949 3.930634 1.088784 2.491043 9 C 2.502195 2.918352 2.575780 1.499760 3.500168 10 H 3.223476 3.703786 3.318120 2.131288 4.138472 11 H 3.210704 3.690909 3.312702 2.128457 4.125611 12 C 2.918361 2.502201 1.499762 2.575782 4.004227 13 H 3.692054 3.211403 2.128540 3.313686 4.752927 14 H 3.702676 3.222804 2.131211 3.317146 4.763838 15 C 3.591119 3.591564 4.241628 4.241231 3.581578 16 H 2.999471 2.999966 3.929219 3.928746 2.794260 17 H 4.643382 4.643862 5.287646 5.287170 4.514654 18 O 3.864438 3.394783 3.604831 4.430066 4.208838 19 O 3.394338 3.864670 4.430020 3.604262 3.463263 20 C 3.768720 3.498222 3.372296 3.898273 4.363184 21 H 4.354915 3.837573 3.333198 4.399132 5.097379 22 C 3.497990 3.768817 3.898032 3.372162 3.967319 23 H 3.837349 4.354827 4.398554 3.332976 4.344656 6 7 8 9 10 6 H 0.000000 7 H 2.491045 0.000000 8 H 4.302224 5.019215 0.000000 9 C 4.004219 3.542743 2.192259 0.000000 10 H 4.765167 4.205818 2.503197 1.109798 0.000000 11 H 4.751562 4.204551 2.509699 1.111036 1.767837 12 C 3.500175 2.192257 3.542740 1.543074 2.177513 13 H 4.126220 2.509173 4.205660 2.175928 2.877855 14 H 4.137891 2.503711 4.204703 2.177536 2.274647 15 C 3.582674 4.719775 4.718923 4.928809 4.921138 16 H 2.795473 4.445223 4.444316 4.826353 5.051591 17 H 4.515835 5.678460 5.677442 5.984902 5.895543 18 O 3.464094 3.835465 5.139961 4.695803 4.672556 19 O 4.209707 5.140261 3.834473 4.294784 4.064138 20 C 3.967832 3.758074 4.568909 3.835955 3.570754 21 H 4.344971 3.485147 5.167276 3.985725 3.704866 22 C 4.363731 4.568886 3.757730 3.554707 3.112201 23 H 5.097743 5.166845 3.484840 3.377295 2.668622 11 12 13 14 15 11 H 0.000000 12 C 2.175952 0.000000 13 H 2.268412 1.111024 0.000000 14 H 2.878910 1.109809 1.767838 0.000000 15 C 5.999772 4.928340 5.999502 4.918965 0.000000 16 H 5.829259 4.826081 5.829492 5.049774 1.098281 17 H 7.058821 5.984441 7.058495 5.893360 1.096820 18 O 5.798436 4.294637 5.321763 4.062496 1.458350 19 O 5.322116 4.694774 5.797600 4.669622 1.458351 20 C 4.934243 3.554129 4.613357 3.109872 2.288901 21 H 5.019514 3.377064 4.313204 2.667025 3.259417 22 C 4.614427 3.834765 4.932871 3.567571 2.288901 23 H 4.314383 3.984099 5.017642 3.701258 3.259420 16 17 18 19 20 16 H 0.000000 17 H 1.868936 0.000000 18 O 2.083541 2.082270 0.000000 19 O 2.083546 2.082268 2.333782 0.000000 20 C 2.974375 3.012636 1.403572 2.260520 0.000000 21 H 3.873174 3.920846 2.064749 3.321152 1.067251 22 C 2.974372 3.012640 2.260521 1.403572 1.345429 23 H 3.873161 3.920864 3.321153 2.064753 2.245022 21 22 23 21 H 0.000000 22 C 2.245024 0.000000 23 H 2.899524 1.067251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516566 0.8066315 0.7795288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2136720509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559052201921E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276861 0.000000007 0.000140726 2 6 -0.000278696 -0.000000121 0.000142068 3 6 -0.000265171 0.000000230 0.000130458 4 6 -0.000263407 -0.000000362 0.000129408 5 1 -0.000025150 0.000000090 0.000012904 6 1 -0.000025581 -0.000000130 0.000013155 7 1 -0.000023609 -0.000000179 0.000011930 8 1 -0.000023240 0.000000125 0.000011682 9 6 -0.000219103 -0.000000472 0.000097495 10 1 -0.000015321 0.000000170 0.000010303 11 1 -0.000017736 0.000000168 0.000004033 12 6 -0.000215714 0.000000573 0.000094960 13 1 -0.000017085 0.000000136 0.000003012 14 1 -0.000014316 -0.000000656 0.000010530 15 6 0.000158626 0.000000024 -0.000045237 16 1 0.000004292 0.000000028 -0.000017206 17 1 0.000005687 -0.000000020 0.000009986 18 8 0.000348458 -0.000004695 -0.000159516 19 8 0.000347742 0.000004825 -0.000159196 20 6 0.000370352 0.000000289 -0.000200999 21 1 0.000037938 -0.000001107 -0.000019851 22 6 0.000370030 -0.000000035 -0.000200814 23 1 0.000037865 0.000001110 -0.000019829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370352 RMS 0.000129907 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006660665 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.31478 # 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 -0.842762 -0.731181 1.540192 2 6 0 -0.843024 0.730702 1.540704 3 6 0 -1.520032 1.420943 0.611195 4 6 0 -1.519950 -1.421013 0.610509 5 1 0 -0.266794 -1.226013 2.319011 6 1 0 -0.267606 1.225190 2.320149 7 1 0 -1.522343 2.509583 0.593400 8 1 0 -1.521889 -2.509641 0.591958 9 6 0 -2.327644 -0.771330 -0.473359 10 1 0 -1.961445 -1.137443 -1.454981 11 1 0 -3.374911 -1.133463 -0.393051 12 6 0 -2.326724 0.771738 -0.473709 13 1 0 -3.373697 1.135123 -0.395467 14 1 0 -1.958301 1.137000 -1.454831 15 6 0 2.483577 -0.000555 0.348902 16 1 0 2.072324 -0.000832 1.367311 17 1 0 3.576620 -0.000836 0.258128 18 8 0 1.965172 1.166754 -0.355009 19 8 0 1.964502 -1.167015 -0.355923 20 6 0 1.134378 0.673224 -1.372923 21 1 0 0.669686 1.450589 -1.937564 22 6 0 1.133979 -0.672212 -1.373440 23 1 0 0.668782 -1.448863 -1.938649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341178 0.000000 4 C 1.341179 2.439952 2.841956 0.000000 5 H 1.087730 2.183240 3.390224 2.127769 0.000000 6 H 2.183238 1.087731 2.127772 3.390225 2.451204 7 H 3.443951 2.126800 1.088788 3.930634 4.302187 8 H 2.126800 3.443952 3.930632 1.088788 2.491120 9 C 2.502174 2.918330 2.575764 1.499743 3.500167 10 H 3.222974 3.703372 3.318022 2.131098 4.137959 11 H 3.211080 3.691202 3.312714 2.128544 4.126044 12 C 2.918339 2.502180 1.499745 2.575766 4.004198 13 H 3.692628 3.211950 2.128647 3.313940 4.753546 14 H 3.701985 3.222135 2.131002 3.316808 4.763078 15 C 3.607980 3.608518 4.256564 4.256097 3.598280 16 H 3.010154 3.010724 3.936772 3.936254 2.806826 17 H 4.659188 4.659764 5.303015 5.302461 4.529915 18 O 3.883097 3.416114 3.625577 4.446891 4.225801 19 O 3.415543 3.883391 4.446889 3.624901 3.483883 20 C 3.790472 3.521739 3.397308 3.919858 4.381868 21 H 4.375204 3.860684 3.360345 4.419647 5.114648 22 C 3.521396 3.790639 3.919674 3.397071 3.987863 23 H 3.860333 4.375153 4.419095 3.359990 4.364933 6 7 8 9 10 6 H 0.000000 7 H 2.491123 0.000000 8 H 4.302190 5.019225 0.000000 9 C 4.004190 3.542722 2.192228 0.000000 10 H 4.764738 4.205886 2.503217 1.109830 0.000000 11 H 4.751846 4.204388 2.509542 1.111016 1.767936 12 C 3.500175 2.192226 3.542719 1.543069 2.177452 13 H 4.126801 2.508887 4.205771 2.175973 2.877774 14 H 4.137234 2.503856 4.204497 2.177482 2.274445 15 C 3.599621 4.733705 4.732689 4.941463 4.929982 16 H 2.808256 4.452275 4.451254 4.831299 5.052574 17 H 4.531351 5.693332 5.692129 5.999089 5.907349 18 O 3.484995 3.855572 5.154825 4.711523 4.683758 19 O 4.226856 5.155257 3.854354 4.311946 4.076992 20 C 3.988610 3.781112 4.587716 3.857662 3.587390 21 H 4.365484 3.511729 5.185065 4.008094 3.722049 22 C 4.382599 4.587845 3.780551 3.578101 3.131252 23 H 5.115149 5.184747 3.511162 3.403630 2.692399 11 12 13 14 15 11 H 0.000000 12 C 2.176004 0.000000 13 H 2.268588 1.111002 0.000000 14 H 2.879091 1.109844 1.767938 0.000000 15 C 6.012974 4.940861 6.012612 4.927246 0.000000 16 H 5.835589 4.830925 5.835831 5.050256 1.098311 17 H 7.073235 5.998493 7.072800 5.904595 1.096806 18 O 5.814545 4.311670 5.339117 4.074817 1.458369 19 O 5.339647 4.710335 5.813585 4.680220 1.458371 20 C 4.955598 3.577362 4.635894 3.128332 2.288885 21 H 5.041985 3.403261 4.338955 2.690294 3.259439 22 C 4.637241 3.856290 4.953992 3.583583 2.288886 23 H 4.340484 4.006267 5.039845 3.717839 3.259443 16 17 18 19 20 16 H 0.000000 17 H 1.869009 0.000000 18 O 2.083537 2.082298 0.000000 19 O 2.083541 2.082296 2.333768 0.000000 20 C 2.973714 3.013175 1.403546 2.260502 0.000000 21 H 3.872495 3.921474 2.064783 3.321142 1.067265 22 C 2.973711 3.013180 2.260504 1.403545 1.345436 23 H 3.872480 3.921496 3.321144 2.064788 2.245012 21 22 23 21 H 0.000000 22 C 2.245014 0.000000 23 H 2.899452 1.067266 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489492 0.7993966 0.7733018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7087709064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559801391596E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236165 -0.000000058 0.000119468 2 6 -0.000238515 -0.000000087 0.000121194 3 6 -0.000226521 0.000000174 0.000110837 4 6 -0.000224277 -0.000000338 0.000109517 5 1 -0.000021351 0.000000047 0.000010857 6 1 -0.000021909 -0.000000102 0.000011173 7 1 -0.000020110 -0.000000171 0.000010099 8 1 -0.000019638 0.000000100 0.000009784 9 6 -0.000189317 -0.000000394 0.000084404 10 1 -0.000013777 0.000000032 0.000008770 11 1 -0.000015351 0.000000237 0.000003919 12 6 -0.000184915 0.000000575 0.000081121 13 1 -0.000014474 0.000000150 0.000002600 14 1 -0.000012486 -0.000000668 0.000009096 15 6 0.000136589 0.000000039 -0.000040432 16 1 0.000004522 0.000000036 -0.000015332 17 1 0.000004228 -0.000000022 0.000008014 18 8 0.000296036 -0.000004438 -0.000135125 19 8 0.000295179 0.000004605 -0.000134719 20 6 0.000318429 0.000000319 -0.000171126 21 1 0.000032941 -0.000001137 -0.000016632 22 6 0.000318029 -0.000000033 -0.000170881 23 1 0.000032854 0.000001132 -0.000016607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318429 RMS 0.000110989 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007290627 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.57269 # 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 -0.852752 -0.731182 1.545191 2 6 0 -0.853139 0.730694 1.545795 3 6 0 -1.529620 1.420934 0.615913 4 6 0 -1.529427 -1.421012 0.615145 5 1 0 -0.277496 -1.225951 2.324571 6 1 0 -0.278637 1.225118 2.325951 7 1 0 -1.532501 2.509584 0.598514 8 1 0 -1.531756 -2.509648 0.596855 9 6 0 -2.335755 -0.771331 -0.469720 10 1 0 -1.968073 -1.137517 -1.450793 11 1 0 -3.383141 -1.133381 -0.390849 12 6 0 -2.334596 0.771732 -0.470245 13 1 0 -3.381616 1.135365 -0.394107 14 1 0 -1.964028 1.136740 -1.450692 15 6 0 2.489497 -0.000553 0.347281 16 1 0 2.073028 -0.000814 1.363598 17 1 0 3.582971 -0.000853 0.262004 18 8 0 1.974612 1.166751 -0.359254 19 8 0 1.973910 -1.167006 -0.360151 20 6 0 1.147779 0.673234 -1.380358 21 1 0 0.685436 1.450565 -1.946999 22 6 0 1.147359 -0.672209 -1.380863 23 1 0 0.684476 -1.448821 -1.948051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 1.341171 2.439941 2.841946 0.000000 5 H 1.087727 2.183189 3.390181 2.127797 0.000000 6 H 2.183187 1.087727 2.127800 3.390182 2.451070 7 H 3.443955 2.126811 1.088792 3.930632 4.302155 8 H 2.126811 3.443955 3.930629 1.088792 2.491194 9 C 2.502154 2.918309 2.575749 1.499727 3.500167 10 H 3.222571 3.703084 3.318010 2.130933 4.137541 11 H 3.211367 3.691378 3.312648 2.128617 4.126391 12 C 2.918320 2.502162 1.499730 2.575751 4.004172 13 H 3.693241 3.212503 2.128751 3.314251 4.754218 14 H 3.701267 3.221472 2.130806 3.316421 4.762280 15 C 3.624836 3.625517 4.271544 4.270972 3.614903 16 H 3.021027 3.021714 3.944550 3.943961 2.819467 17 H 4.674996 4.675719 5.318394 5.317722 4.545135 18 O 3.901673 3.437374 3.646259 4.463660 4.242633 19 O 3.436610 3.902064 4.463727 3.645420 3.504288 20 C 3.812263 3.545328 3.422371 3.941488 4.400547 21 H 4.395616 3.883946 3.387606 4.440288 5.131987 22 C 3.544815 3.812539 3.941393 3.421978 4.008376 23 H 3.883402 4.395623 4.439778 3.387050 4.385243 6 7 8 9 10 6 H 0.000000 7 H 2.491198 0.000000 8 H 4.302157 5.019232 0.000000 9 C 4.004163 3.542703 2.192200 0.000000 10 H 4.764455 4.206035 2.503193 1.109859 0.000000 11 H 4.751996 4.204153 2.509441 1.110998 1.768026 12 C 3.500176 2.192197 3.542698 1.543064 2.177395 13 H 4.127378 2.508585 4.205961 2.176013 2.877617 14 H 4.136590 2.504029 4.204218 2.177435 2.274261 15 C 3.616623 4.747670 4.746401 4.954255 4.939199 16 H 2.821234 4.459518 4.458320 4.836540 5.054047 17 H 4.546965 5.708203 5.706716 6.013350 5.919440 18 O 3.505832 3.875612 5.169591 4.727328 4.695303 19 O 4.243979 5.170229 3.874047 4.329177 4.090183 20 C 4.009484 3.804211 4.606519 3.879567 3.604485 21 H 4.386155 3.538418 5.202925 4.030729 3.739720 22 C 4.401565 4.606885 3.803315 3.601679 3.150764 23 H 5.132701 5.202783 3.537455 3.430197 2.716651 11 12 13 14 15 11 H 0.000000 12 C 2.176053 0.000000 13 H 2.268749 1.110980 0.000000 14 H 2.879340 1.109877 1.768029 0.000000 15 C 6.026276 4.953448 6.025772 4.935587 0.000000 16 H 5.842138 4.836006 5.842394 5.050948 1.098337 17 H 7.087704 6.012543 7.087096 5.915795 1.096794 18 O 5.830705 4.328699 5.356433 4.087178 1.458388 19 O 5.357244 4.725891 5.829555 4.690829 1.458390 20 C 4.977170 3.600687 4.658505 3.146923 2.288872 21 H 5.064751 3.429608 4.364829 2.713755 3.259463 22 C 4.660282 3.877912 4.975200 3.599708 2.288873 23 H 4.366908 4.028593 5.062199 3.734576 3.259468 16 17 18 19 20 16 H 0.000000 17 H 1.869073 0.000000 18 O 2.083534 2.082325 0.000000 19 O 2.083540 2.082323 2.333757 0.000000 20 C 2.973167 3.013620 1.403519 2.260486 0.000000 21 H 3.871946 3.921991 2.064814 3.321133 1.067280 22 C 2.973163 3.013625 2.260488 1.403518 1.345443 23 H 3.871927 3.922018 3.321136 2.064821 2.245003 21 22 23 21 H 0.000000 22 C 2.245006 0.000000 23 H 2.899386 1.067281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463145 0.7922435 0.7671167 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2074449788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000001 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560439278478E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198947 -0.000000113 0.000100008 2 6 -0.000202094 -0.000000080 0.000102336 3 6 -0.000191999 0.000000126 0.000093453 4 6 -0.000188989 -0.000000341 0.000091707 5 1 -0.000017832 0.000000006 0.000008974 6 1 -0.000018591 -0.000000085 0.000009388 7 1 -0.000017029 -0.000000166 0.000008510 8 1 -0.000016397 0.000000072 0.000008089 9 6 -0.000163011 -0.000000277 0.000073063 10 1 -0.000012471 -0.000000136 0.000007366 11 1 -0.000013305 0.000000325 0.000003922 12 6 -0.000157033 0.000000581 0.000068625 13 1 -0.000012072 0.000000193 0.000002137 14 1 -0.000010735 -0.000000732 0.000007849 15 6 0.000115618 0.000000069 -0.000035232 16 1 0.000004474 0.000000043 -0.000013736 17 1 0.000002734 -0.000000023 0.000006501 18 8 0.000249112 -0.000004278 -0.000113559 19 8 0.000248022 0.000004502 -0.000113024 20 6 0.000272062 0.000000360 -0.000144607 21 1 0.000028512 -0.000001189 -0.000013759 22 6 0.000271571 -0.000000026 -0.000144280 23 1 0.000028402 0.000001169 -0.000013731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272062 RMS 0.000094009 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008193991 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.83060 # 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 -0.862650 -0.731187 1.550104 2 6 0 -0.863243 0.730683 1.550861 3 6 0 -1.539214 1.420924 0.620618 4 6 0 -1.538840 -1.421013 0.619712 5 1 0 -0.287986 -1.225897 2.329954 6 1 0 -0.289667 1.225045 2.331732 7 1 0 -1.542678 2.509582 0.603623 8 1 0 -1.541456 -2.509656 0.601608 9 6 0 -2.344029 -0.771334 -0.465978 10 1 0 -1.975223 -1.137707 -1.446588 11 1 0 -3.391548 -1.133186 -0.388190 12 6 0 -2.342475 0.771725 -0.466792 13 1 0 -3.389507 1.135707 -0.392842 14 1 0 -1.969688 1.136378 -1.446567 15 6 0 2.495405 -0.000549 0.345661 16 1 0 2.073838 -0.000786 1.359898 17 1 0 3.589277 -0.000876 0.265782 18 8 0 1.984000 1.166752 -0.363440 19 8 0 1.983249 -1.166995 -0.364309 20 6 0 1.161269 0.673247 -1.387824 21 1 0 0.701357 1.450549 -1.956507 22 6 0 1.160816 -0.672203 -1.388308 23 1 0 0.700310 -1.448778 -1.957506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 1.341164 2.439931 2.841937 0.000000 5 H 1.087723 2.183142 3.390141 2.127823 0.000000 6 H 2.183139 1.087724 2.127827 3.390143 2.450943 7 H 3.443958 2.126822 1.088796 3.930630 4.302124 8 H 2.126822 3.443958 3.930626 1.088796 2.491265 9 C 2.502135 2.918290 2.575735 1.499712 3.500167 10 H 3.222304 3.702983 3.318138 2.130795 4.137247 11 H 3.211528 3.691375 3.312448 2.128671 4.126620 12 C 2.918304 2.502146 1.499716 2.575737 4.004148 13 H 3.693959 3.213103 2.128857 3.314672 4.755020 14 H 3.700456 3.220774 2.130617 3.315930 4.761363 15 C 3.641572 3.642488 4.286529 4.285784 3.631275 16 H 3.031935 3.032814 3.952460 3.951754 2.831982 17 H 4.690682 4.691646 5.333746 5.332883 4.560116 18 O 3.920107 3.458539 3.666880 4.480347 4.259232 19 O 3.457463 3.920660 4.480530 3.665778 3.524348 20 C 3.834071 3.569007 3.447530 3.963169 4.419158 21 H 4.416154 3.907405 3.415056 4.461083 5.149360 22 C 3.568216 3.834530 3.963222 3.446883 4.028781 23 H 3.906547 4.416264 4.460648 3.414179 4.405533 6 7 8 9 10 6 H 0.000000 7 H 2.491271 0.000000 8 H 4.302126 5.019238 0.000000 9 C 4.004137 3.542685 2.192174 0.000000 10 H 4.764389 4.206326 2.503099 1.109884 0.000000 11 H 4.751936 4.203781 2.509424 1.110983 1.768107 12 C 3.500179 2.192170 3.542678 1.543060 2.177339 13 H 4.127989 2.508237 4.206292 2.176046 2.877324 14 H 4.135925 2.504258 4.203804 2.177396 2.274092 15 C 3.633619 4.761661 4.759976 4.967191 4.948919 16 H 2.834304 4.466888 4.465399 4.842016 5.056071 17 H 4.562591 5.723067 5.721117 6.027703 5.931970 18 O 3.526601 3.895620 5.184219 4.743261 4.707355 19 O 4.261061 5.185197 3.893492 4.346518 4.103862 20 C 4.030482 3.827442 4.625303 3.901759 3.622236 21 H 4.407037 3.565320 5.220861 4.053741 3.758081 22 C 4.420650 4.626059 3.826000 3.625529 3.170936 23 H 5.150432 5.221014 3.563712 3.457107 2.741584 11 12 13 14 15 11 H 0.000000 12 C 2.176102 0.000000 13 H 2.268899 1.110958 0.000000 14 H 2.879717 1.109910 1.768113 0.000000 15 C 6.039670 4.966041 6.038927 4.943859 0.000000 16 H 5.848811 4.841218 5.849090 5.051683 1.098361 17 H 7.102234 6.026546 7.101340 5.926853 1.096785 18 O 5.846951 4.345700 5.373676 4.099480 1.458407 19 O 5.374956 4.741416 5.845490 4.701332 1.458409 20 C 4.999061 3.624116 4.681176 3.165570 2.288862 21 H 5.087945 3.456149 4.390825 2.737376 3.259489 22 C 4.683670 3.899637 4.996492 3.615857 2.288863 23 H 4.393820 4.051099 5.084716 3.751398 3.259495 16 17 18 19 20 16 H 0.000000 17 H 1.869130 0.000000 18 O 2.083533 2.082352 0.000000 19 O 2.083541 2.082349 2.333747 0.000000 20 C 2.972723 3.013981 1.403493 2.260470 0.000000 21 H 3.871514 3.922408 2.064842 3.321126 1.067295 22 C 2.972717 3.013987 2.260473 1.403492 1.345450 23 H 3.871489 3.922443 3.321129 2.064851 2.244997 21 22 23 21 H 0.000000 22 C 2.245001 0.000000 23 H 2.899328 1.067296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437520 0.7851752 0.7609777 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7099549954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560977476975E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164922 -0.000000158 0.000082204 2 6 -0.000169419 -0.000000112 0.000085511 3 6 -0.000161444 0.000000091 0.000078202 4 6 -0.000157161 -0.000000370 0.000075738 5 1 -0.000014558 -0.000000038 0.000007230 6 1 -0.000015644 -0.000000082 0.000007819 7 1 -0.000014359 -0.000000183 0.000007158 8 1 -0.000013457 0.000000032 0.000006558 9 6 -0.000140155 -0.000000098 0.000063488 10 1 -0.000011465 -0.000000362 0.000006077 11 1 -0.000011600 0.000000458 0.000004099 12 6 -0.000131575 0.000000622 0.000057123 13 1 -0.000009779 0.000000269 0.000001547 14 1 -0.000008986 -0.000000895 0.000006820 15 6 0.000095845 0.000000112 -0.000029898 16 1 0.000004231 0.000000058 -0.000012424 17 1 0.000001201 -0.000000024 0.000005355 18 8 0.000207233 -0.000004216 -0.000094596 19 8 0.000205784 0.000004526 -0.000093840 20 6 0.000230890 0.000000417 -0.000121134 21 1 0.000024617 -0.000001270 -0.000011186 22 6 0.000230245 -0.000000002 -0.000120690 23 1 0.000024478 0.000001227 -0.000011160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230890 RMS 0.000078834 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009509160 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.08850 # 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 -0.872375 -0.731197 1.554875 2 6 0 -0.873333 0.730666 1.555903 3 6 0 -1.548838 1.420909 0.625331 4 6 0 -1.548143 -1.421018 0.624181 5 1 0 -0.298096 -1.225853 2.335038 6 1 0 -0.300738 1.224968 2.337527 7 1 0 -1.552956 2.509576 0.608795 8 1 0 -1.550890 -2.509665 0.606145 9 6 0 -2.352565 -0.771338 -0.462057 10 1 0 -1.983236 -1.138119 -1.442342 11 1 0 -3.400254 -1.132770 -0.384755 12 6 0 -2.350303 0.771716 -0.463389 13 1 0 -3.397287 1.136256 -0.391894 14 1 0 -1.975037 1.135807 -1.442465 15 6 0 2.501236 -0.000542 0.344084 16 1 0 2.074618 -0.000739 1.356229 17 1 0 3.595481 -0.000910 0.269580 18 8 0 1.993325 1.166757 -0.367564 19 8 0 1.992495 -1.166983 -0.368384 20 6 0 1.174882 0.673265 -1.395348 21 1 0 0.717520 1.450543 -1.966145 22 6 0 1.174377 -0.672192 -1.395799 23 1 0 0.716330 -1.448733 -1.967053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439921 1.341159 0.000000 4 C 1.341159 2.439922 2.841927 0.000000 5 H 1.087720 2.183098 3.390103 2.127848 0.000000 6 H 2.183093 1.087720 2.127854 3.390106 2.450824 7 H 3.443961 2.126834 1.088800 3.930627 4.302095 8 H 2.126833 3.443961 3.930621 1.088800 2.491332 9 C 2.502118 2.918272 2.575721 1.499698 3.500167 10 H 3.222252 3.703204 3.318523 2.130694 4.137148 11 H 3.211479 3.691054 3.311992 2.128698 4.126660 12 C 2.918289 2.502133 1.499703 2.575724 4.004127 13 H 3.694926 3.213839 2.128976 3.315327 4.756122 14 H 3.699408 3.219954 2.130425 3.315211 4.760157 15 C 3.658021 3.659356 4.301479 4.300428 3.647129 16 H 3.042662 3.043886 3.960395 3.959480 2.844072 17 H 4.706064 4.707455 5.349033 5.347833 4.574555 18 O 3.938303 3.479602 3.687459 4.496903 4.275424 19 O 3.477975 3.939152 4.497298 3.685897 3.543835 20 C 3.855851 3.592821 3.472861 3.984895 4.437577 21 H 4.436816 3.931140 3.442820 4.482062 5.166696 22 C 3.591539 3.856640 3.985215 3.471769 4.048934 23 H 3.929735 4.437120 4.481773 3.441381 4.425689 6 7 8 9 10 6 H 0.000000 7 H 2.491342 0.000000 8 H 4.302098 5.019242 0.000000 9 C 4.004111 3.542668 2.192150 0.000000 10 H 4.764703 4.206897 2.502870 1.109905 0.000000 11 H 4.751500 4.203134 2.509556 1.110973 1.768179 12 C 3.500184 2.192145 3.542658 1.543056 2.177282 13 H 4.128708 2.507777 4.206900 2.176070 2.876762 14 H 4.135162 2.504608 4.203114 2.177367 2.273941 15 C 3.650582 4.775692 4.773269 4.980299 4.959424 16 H 2.847388 4.474330 4.472319 4.847674 5.058835 17 H 4.578177 5.737945 5.735177 6.042194 5.945251 18 O 3.547341 3.915679 5.198619 4.759401 4.720237 19 O 4.278119 5.200210 3.912554 4.364041 4.118332 20 C 4.051689 3.850938 4.644012 3.924384 3.641020 21 H 4.428242 3.592621 5.238855 4.077310 3.777515 22 C 4.439922 4.645469 3.848528 3.649798 3.192143 23 H 5.168415 5.239548 3.589876 3.484536 2.767573 11 12 13 14 15 11 H 0.000000 12 C 2.176154 0.000000 13 H 2.269039 1.110935 0.000000 14 H 2.880354 1.109945 1.768190 0.000000 15 C 6.053158 4.978537 6.051987 4.951774 0.000000 16 H 5.855488 4.846403 5.855804 5.052141 1.098381 17 H 7.116851 6.040410 7.115442 5.937499 1.096779 18 O 5.863345 4.362608 5.390753 4.111480 1.458424 19 O 5.392882 4.756835 5.861332 4.711454 1.458428 20 C 5.021447 3.647625 4.703829 3.184047 2.288854 21 H 5.111786 3.482904 4.416863 2.761007 3.259516 22 C 4.707610 3.921432 5.017811 3.631783 2.288856 23 H 4.421511 4.073774 5.107361 3.768089 3.259525 16 17 18 19 20 16 H 0.000000 17 H 1.869180 0.000000 18 O 2.083535 2.082379 0.000000 19 O 2.083545 2.082375 2.333740 0.000000 20 C 2.972370 3.014266 1.403468 2.260455 0.000000 21 H 3.871189 3.922734 2.064867 3.321120 1.067310 22 C 2.972363 3.014274 2.260459 1.403466 1.345457 23 H 3.871155 3.922783 3.321125 2.064879 2.244993 21 22 23 21 H 0.000000 22 C 2.244998 0.000000 23 H 2.899276 1.067312 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412608 0.7781972 0.7548913 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2167313339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000002 0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561426861148E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133690 -0.000000203 0.000065782 2 6 -0.000140603 -0.000000202 0.000070898 3 6 -0.000134870 0.000000029 0.000065036 4 6 -0.000128292 -0.000000445 0.000061279 5 1 -0.000011454 -0.000000082 0.000005586 6 1 -0.000013136 -0.000000110 0.000006481 7 1 -0.000012125 -0.000000227 0.000006057 8 1 -0.000010739 -0.000000003 0.000005136 9 6 -0.000121065 0.000000179 0.000055873 10 1 -0.000010933 -0.000000679 0.000004938 11 1 -0.000010227 0.000000728 0.000004599 12 6 -0.000107782 0.000000723 0.000046053 13 1 -0.000007354 0.000000386 0.000000658 14 1 -0.000007118 -0.000001270 0.000006143 15 6 0.000077329 0.000000196 -0.000024629 16 1 0.000003867 0.000000086 -0.000011414 17 1 -0.000000397 -0.000000030 0.000004504 18 8 0.000170042 -0.000004249 -0.000078068 19 8 0.000167975 0.000004717 -0.000076962 20 6 0.000194596 0.000000506 -0.000100461 21 1 0.000021246 -0.000001400 -0.000008866 22 6 0.000193684 0.000000044 -0.000099776 23 1 0.000021048 0.000001304 -0.000008846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194596 RMS 0.000065352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011503544 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34641 # 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 -0.881768 -0.731220 1.559395 2 6 0 -0.883445 0.730637 1.560958 3 6 0 -1.558554 1.420886 0.630110 4 6 0 -1.557232 -1.421031 0.628479 5 1 0 -0.307481 -1.225829 2.339576 6 1 0 -0.312012 1.224878 2.343466 7 1 0 -1.563540 2.509563 0.614191 8 1 0 -1.559816 -2.509679 0.610290 9 6 0 -2.361572 -0.771345 -0.457799 10 1 0 -1.992876 -1.139008 -1.438007 11 1 0 -3.409520 -1.131872 -0.379821 12 6 0 -2.357911 0.771702 -0.460150 13 1 0 -3.404723 1.137269 -0.391866 14 1 0 -1.979418 1.134763 -1.438411 15 6 0 2.506896 -0.000525 0.342611 16 1 0 2.075187 -0.000650 1.352615 17 1 0 3.601495 -0.000968 0.273549 18 8 0 2.002569 1.166771 -0.371619 19 8 0 2.001598 -1.166962 -0.372346 20 6 0 1.188659 0.673293 -1.402970 21 1 0 0.734022 1.450550 -1.975995 22 6 0 1.188060 -0.672171 -1.403357 23 1 0 0.732572 -1.448679 -1.976730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439912 1.341154 0.000000 4 C 1.341155 2.439914 2.841918 0.000000 5 H 1.087716 2.183058 3.390068 2.127871 0.000000 6 H 2.183050 1.087717 2.127880 3.390072 2.450715 7 H 3.443965 2.126846 1.088804 3.930625 4.302068 8 H 2.126844 3.443965 3.930615 1.088803 2.491394 9 C 2.502099 2.918251 2.575706 1.499684 3.500164 10 H 3.222618 3.704079 3.319458 2.130654 4.137418 11 H 3.211014 3.690070 3.310984 2.128674 4.126330 12 C 2.918276 2.502122 1.499693 2.575709 4.004106 13 H 3.696481 3.214921 2.129135 3.316508 4.757932 14 H 3.697779 3.218803 2.130205 3.313964 4.758252 15 C 3.673898 3.676055 4.316358 4.314707 3.661961 16 H 3.052879 3.054782 3.968230 3.966903 2.855216 17 H 4.720838 4.723066 5.364224 5.362370 4.587902 18 O 3.956082 3.500592 3.708049 4.513214 4.290856 19 O 3.497898 3.957527 4.514040 3.705600 3.562279 20 C 3.877490 3.616874 3.498498 4.006606 4.455530 21 H 4.457564 3.955314 3.471104 4.503233 5.183810 22 C 3.614634 3.878940 4.007464 3.496538 4.068505 23 H 3.952849 4.458270 4.503252 3.468585 4.445432 6 7 8 9 10 6 H 0.000000 7 H 2.491411 0.000000 8 H 4.302073 5.019244 0.000000 9 C 4.004084 3.542650 2.192129 0.000000 10 H 4.765794 4.208077 2.502358 1.109919 0.000000 11 H 4.750276 4.201875 2.509995 1.110971 1.768245 12 C 3.500190 2.192121 3.542634 1.543053 2.177216 13 H 4.129719 2.507049 4.208114 2.176079 2.875615 14 H 4.134121 2.505235 4.201809 2.177359 2.273811 15 C 3.667599 4.789858 4.785985 4.993676 4.971387 16 H 2.860494 4.481826 4.478785 4.853493 5.062861 17 H 4.593778 5.752945 5.748578 6.056939 5.959995 18 O 3.568242 3.935993 5.212583 4.775924 4.734700 19 O 4.295268 5.215390 3.930920 4.381902 4.134275 20 C 4.073334 3.874974 4.662471 3.947716 3.661670 21 H 4.450040 3.620685 5.256803 4.101761 3.798844 22 C 4.459563 4.665323 3.870663 3.674752 3.215197 23 H 5.186825 5.258581 3.615720 3.512785 2.795386 11 12 13 14 15 11 H 0.000000 12 C 2.176219 0.000000 13 H 2.269178 1.110908 0.000000 14 H 2.881569 1.109985 1.768264 0.000000 15 C 6.066781 4.990702 6.064756 4.958622 0.000000 16 H 5.861997 4.851289 5.862379 5.051614 1.098400 17 H 7.131631 6.053912 7.129197 5.947039 1.096775 18 O 5.880012 4.379236 5.407410 4.122534 1.458441 19 O 5.411237 4.771944 5.876918 4.720478 1.458447 20 C 5.044671 3.671070 4.726178 3.201706 2.288849 21 H 5.136693 3.509797 4.442614 2.784147 3.259545 22 C 4.732515 3.943136 5.038933 3.646801 2.288851 23 H 4.450552 4.096486 5.129925 3.784026 3.259558 16 17 18 19 20 16 H 0.000000 17 H 1.869224 0.000000 18 O 2.083537 2.082407 0.000000 19 O 2.083552 2.082401 2.333734 0.000000 20 C 2.972100 3.014485 1.403444 2.260441 0.000000 21 H 3.870962 3.922977 2.064888 3.321115 1.067324 22 C 2.972090 3.014497 2.260446 1.403440 1.345464 23 H 3.870909 3.923052 3.321122 2.064906 2.244990 21 22 23 21 H 0.000000 22 C 2.244997 0.000000 23 H 2.899230 1.067328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388410 0.7713228 0.7488713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7287665348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_IRC_PM6.chk" B after Tr= -0.000360 -0.000001 0.000166 Rot= 1.000000 0.000004 0.000025 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797850629E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104449 -0.000000211 0.000050240 2 6 -0.000116199 -0.000000463 0.000058948 3 6 -0.000112782 -0.000000090 0.000054029 4 6 -0.000101686 -0.000000563 0.000047649 5 1 -0.000008386 -0.000000097 0.000003895 6 1 -0.000011241 -0.000000218 0.000005434 7 1 -0.000010438 -0.000000392 0.000005270 8 1 -0.000008092 -0.000000009 0.000003700 9 6 -0.000106962 0.000000683 0.000050855 10 1 -0.000011416 -0.000001073 0.000004310 11 1 -0.000008927 0.000001443 0.000005756 12 6 -0.000084307 0.000000934 0.000034136 13 1 -0.000004032 0.000000454 -0.000000938 14 1 -0.000004917 -0.000002234 0.000006367 15 6 0.000060085 0.000000356 -0.000019603 16 1 0.000003446 0.000000141 -0.000010749 17 1 -0.000002109 -0.000000033 0.000003887 18 8 0.000137300 -0.000004373 -0.000063942 19 8 0.000134064 0.000005161 -0.000062149 20 6 0.000162968 0.000000664 -0.000082359 21 1 0.000018392 -0.000001610 -0.000006740 22 6 0.000161593 0.000000130 -0.000081245 23 1 0.000018099 0.000001399 -0.000006753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162968 RMS 0.000053508 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014796089 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60427 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001300 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60427 2 -0.04999 -11.34641 3 -0.04994 -11.08850 4 -0.04989 -10.83060 5 -0.04983 -10.57269 6 -0.04975 -10.31478 7 -0.04966 -10.05687 8 -0.04956 -9.79896 9 -0.04945 -9.54105 10 -0.04931 -9.28314 11 -0.04916 -9.02524 12 -0.04899 -8.76733 13 -0.04880 -8.50943 14 -0.04858 -8.25152 15 -0.04833 -7.99362 16 -0.04806 -7.73572 17 -0.04776 -7.47782 18 -0.04741 -7.21993 19 -0.04704 -6.96204 20 -0.04661 -6.70415 21 -0.04615 -6.44628 22 -0.04563 -6.18841 23 -0.04505 -5.93055 24 -0.04440 -5.67269 25 -0.04368 -5.41484 26 -0.04288 -5.15698 27 -0.04198 -4.89913 28 -0.04098 -4.64127 29 -0.03986 -4.38340 30 -0.03860 -4.12553 31 -0.03720 -3.86765 32 -0.03565 -3.60978 33 -0.03392 -3.35189 34 -0.03201 -3.09401 35 -0.02991 -2.83613 36 -0.02760 -2.57825 37 -0.02508 -2.32038 38 -0.02234 -2.06252 39 -0.01940 -1.80466 40 -0.01627 -1.54682 41 -0.01298 -1.28899 42 -0.00961 -1.03117 43 -0.00630 -0.77336 44 -0.00328 -0.51557 45 -0.00096 -0.25780 46 0.00000 0.00000 47 -0.00122 0.25790 48 -0.00505 0.51575 49 -0.01118 0.77361 50 -0.01890 1.03146 51 -0.02759 1.28931 52 -0.03683 1.54716 53 -0.04628 1.80501 54 -0.05572 2.06288 55 -0.06493 2.32074 56 -0.07370 2.57861 57 -0.08185 2.83647 58 -0.08916 3.09432 59 -0.09540 3.35213 60 -0.10037 3.60982 61 -0.10390 3.86704 62 -0.10602 4.12228 63 -0.10712 4.37548 64 -0.10767 4.63054 65 -0.10785 4.87076 66 -0.10790 5.12178 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881768 -0.731220 1.559395 2 6 0 -0.883445 0.730637 1.560958 3 6 0 -1.558554 1.420886 0.630110 4 6 0 -1.557232 -1.421031 0.628479 5 1 0 -0.307481 -1.225829 2.339576 6 1 0 -0.312012 1.224878 2.343466 7 1 0 -1.563540 2.509563 0.614191 8 1 0 -1.559816 -2.509679 0.610290 9 6 0 -2.361572 -0.771345 -0.457799 10 1 0 -1.992876 -1.139008 -1.438007 11 1 0 -3.409520 -1.131872 -0.379821 12 6 0 -2.357911 0.771702 -0.460150 13 1 0 -3.404723 1.137269 -0.391866 14 1 0 -1.979418 1.134763 -1.438411 15 6 0 2.506896 -0.000525 0.342611 16 1 0 2.075187 -0.000650 1.352615 17 1 0 3.601495 -0.000968 0.273549 18 8 0 2.002569 1.166771 -0.371619 19 8 0 2.001598 -1.166962 -0.372346 20 6 0 1.188659 0.673293 -1.402970 21 1 0 0.734022 1.450550 -1.975995 22 6 0 1.188060 -0.672171 -1.403357 23 1 0 0.732572 -1.448679 -1.976730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439912 1.341154 0.000000 4 C 1.341155 2.439914 2.841918 0.000000 5 H 1.087716 2.183058 3.390068 2.127871 0.000000 6 H 2.183050 1.087717 2.127880 3.390072 2.450715 7 H 3.443965 2.126846 1.088804 3.930625 4.302068 8 H 2.126844 3.443965 3.930615 1.088803 2.491394 9 C 2.502099 2.918251 2.575706 1.499684 3.500164 10 H 3.222618 3.704079 3.319458 2.130654 4.137418 11 H 3.211014 3.690070 3.310984 2.128674 4.126330 12 C 2.918276 2.502122 1.499693 2.575709 4.004106 13 H 3.696481 3.214921 2.129135 3.316508 4.757932 14 H 3.697779 3.218803 2.130205 3.313964 4.758252 15 C 3.673898 3.676055 4.316358 4.314707 3.661961 16 H 3.052879 3.054782 3.968230 3.966903 2.855216 17 H 4.720838 4.723066 5.364224 5.362370 4.587902 18 O 3.956082 3.500592 3.708049 4.513214 4.290856 19 O 3.497898 3.957527 4.514040 3.705600 3.562279 20 C 3.877490 3.616874 3.498498 4.006606 4.455530 21 H 4.457564 3.955314 3.471104 4.503233 5.183810 22 C 3.614634 3.878940 4.007464 3.496538 4.068505 23 H 3.952849 4.458270 4.503252 3.468585 4.445432 6 7 8 9 10 6 H 0.000000 7 H 2.491411 0.000000 8 H 4.302073 5.019244 0.000000 9 C 4.004084 3.542650 2.192129 0.000000 10 H 4.765794 4.208077 2.502358 1.109919 0.000000 11 H 4.750276 4.201875 2.509995 1.110971 1.768245 12 C 3.500190 2.192121 3.542634 1.543053 2.177216 13 H 4.129719 2.507049 4.208114 2.176079 2.875615 14 H 4.134121 2.505235 4.201809 2.177359 2.273811 15 C 3.667599 4.789858 4.785985 4.993676 4.971387 16 H 2.860494 4.481826 4.478785 4.853493 5.062861 17 H 4.593778 5.752945 5.748578 6.056939 5.959995 18 O 3.568242 3.935993 5.212583 4.775924 4.734700 19 O 4.295268 5.215390 3.930920 4.381902 4.134275 20 C 4.073334 3.874974 4.662471 3.947716 3.661670 21 H 4.450040 3.620685 5.256803 4.101761 3.798844 22 C 4.459563 4.665323 3.870663 3.674752 3.215197 23 H 5.186825 5.258581 3.615720 3.512785 2.795386 11 12 13 14 15 11 H 0.000000 12 C 2.176219 0.000000 13 H 2.269178 1.110908 0.000000 14 H 2.881569 1.109985 1.768264 0.000000 15 C 6.066781 4.990702 6.064756 4.958622 0.000000 16 H 5.861997 4.851289 5.862379 5.051614 1.098400 17 H 7.131631 6.053912 7.129197 5.947039 1.096775 18 O 5.880012 4.379236 5.407410 4.122534 1.458441 19 O 5.411237 4.771944 5.876918 4.720478 1.458447 20 C 5.044671 3.671070 4.726178 3.201706 2.288849 21 H 5.136693 3.509797 4.442614 2.784147 3.259545 22 C 4.732515 3.943136 5.038933 3.646801 2.288851 23 H 4.450552 4.096486 5.129925 3.784026 3.259558 16 17 18 19 20 16 H 0.000000 17 H 1.869224 0.000000 18 O 2.083537 2.082407 0.000000 19 O 2.083552 2.082401 2.333734 0.000000 20 C 2.972100 3.014485 1.403444 2.260441 0.000000 21 H 3.870962 3.922977 2.064888 3.321115 1.067324 22 C 2.972090 3.014497 2.260446 1.403440 1.345464 23 H 3.870909 3.923052 3.321122 2.064906 2.244990 21 22 23 21 H 0.000000 22 C 2.244997 0.000000 23 H 2.899230 1.067328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388410 0.7713228 0.7488713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01109 0.34784 -0.00277 -0.07711 0.40368 2 1PX 0.00227 -0.07046 -0.00040 -0.00206 0.00945 3 1PY 0.00207 0.04420 0.00192 -0.01366 0.07114 4 1PZ -0.00343 -0.09668 0.00131 -0.00296 0.01236 5 2 C 1S 0.01106 0.34784 0.00268 -0.07687 0.40379 6 1PX 0.00226 -0.07022 0.00040 -0.00214 0.00958 7 1PY -0.00208 -0.04415 0.00192 0.01382 -0.07108 8 1PZ -0.00342 -0.09688 -0.00129 -0.00300 0.01218 9 3 C 1S 0.00802 0.36478 0.00429 -0.01874 0.07208 10 1PX 0.00263 0.00161 0.00132 -0.01909 0.13430 11 1PY -0.00304 -0.11731 0.00003 0.00815 -0.03224 12 1PZ -0.00024 0.00279 -0.00043 -0.03184 0.18326 13 4 C 1S 0.00803 0.36478 -0.00435 -0.01919 0.07190 14 1PX 0.00264 0.00132 -0.00134 -0.01912 0.13461 15 1PY 0.00304 0.11731 0.00001 -0.00814 0.03216 16 1PZ -0.00023 0.00306 0.00042 -0.03179 0.18304 17 5 H 1S 0.00530 0.10446 -0.00171 -0.03554 0.17664 18 6 H 1S 0.00527 0.10446 0.00167 -0.03541 0.17669 19 7 H 1S 0.00271 0.11666 0.00224 -0.00404 0.01546 20 8 H 1S 0.00271 0.11666 -0.00227 -0.00424 0.01538 21 9 C 1S 0.00657 0.37396 -0.00220 0.05247 -0.38719 22 1PX 0.00232 0.04833 -0.00091 -0.00353 0.04695 23 1PY 0.00092 0.05367 0.00134 0.00921 -0.07165 24 1PZ 0.00071 0.06462 -0.00017 -0.01473 0.06339 25 10 H 1S 0.00402 0.14399 -0.00195 0.03222 -0.18369 26 11 H 1S 0.00199 0.14335 -0.00080 0.02338 -0.18350 27 12 C 1S 0.00660 0.37397 0.00219 0.05285 -0.38709 28 1PX 0.00232 0.04787 0.00091 -0.00346 0.04724 29 1PY -0.00091 -0.05370 0.00134 -0.00902 0.07168 30 1PZ 0.00071 0.06493 0.00015 -0.01470 0.06324 31 13 H 1S 0.00200 0.14323 0.00080 0.02359 -0.18370 32 14 H 1S 0.00408 0.14413 0.00197 0.03253 -0.18337 33 15 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06455 34 1PX -0.11573 0.00001 0.00010 -0.01898 -0.00775 35 1PY 0.00009 0.00001 0.24488 0.00001 0.00003 36 1PZ -0.15867 0.00868 0.00007 -0.02050 0.00563 37 16 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 38 17 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 39 18 O 1S 0.47985 -0.01979 0.62720 -0.14666 -0.03499 40 1PX -0.04685 -0.00367 -0.04451 -0.15836 -0.02929 41 1PY -0.21679 0.00590 -0.09020 0.05721 0.00860 42 1PZ -0.05251 0.00033 -0.05112 -0.21034 -0.03304 43 19 O 1S 0.47987 -0.01986 -0.62719 -0.14663 -0.03509 44 1PX -0.04668 -0.00367 0.04444 -0.15840 -0.02934 45 1PY 0.21687 -0.00590 -0.09026 -0.05694 -0.00857 46 1PZ -0.05237 0.00034 0.05106 -0.21037 -0.03307 47 20 C 1S 0.30206 0.00784 0.15623 0.46107 0.07842 48 1PX 0.11216 -0.01233 0.09021 -0.03914 -0.00651 49 1PY -0.07666 -0.00202 0.11875 -0.12809 -0.02540 50 1PZ 0.14330 -0.00382 0.11460 -0.05397 -0.00838 51 21 H 1S 0.06511 0.00897 0.06387 0.19031 0.02875 52 22 C 1S 0.30206 0.00779 -0.15622 0.46105 0.07849 53 1PX 0.11223 -0.01233 -0.09011 -0.03901 -0.00653 54 1PY 0.07647 0.00207 0.11890 0.12817 0.02536 55 1PZ 0.14335 -0.00383 -0.11452 -0.05389 -0.00839 56 23 H 1S 0.06510 0.00893 -0.06386 0.19027 0.02884 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.26346 -0.00822 -0.05102 -0.28164 -0.21203 2 1PX -0.06408 0.01027 0.00240 -0.00184 -0.13930 3 1PY -0.17953 0.00206 0.03239 0.17859 -0.24009 4 1PZ -0.08831 0.00484 0.00041 -0.00094 -0.19132 5 2 C 1S -0.26339 -0.00842 0.05085 0.28164 -0.21205 6 1PX 0.06416 0.01025 -0.00257 0.00121 -0.13954 7 1PY -0.17959 -0.00217 0.03250 0.17859 0.24016 8 1PZ 0.08816 0.00485 -0.00043 0.00148 -0.19103 9 3 C 1S -0.46846 -0.01457 0.01584 0.03387 0.36167 10 1PX -0.01548 0.00006 0.02595 0.18573 -0.01145 11 1PY 0.00240 0.00154 -0.00273 -0.01453 0.14444 12 1PZ -0.02179 -0.00559 0.04370 0.25425 -0.01577 13 4 C 1S 0.46848 -0.01447 -0.01565 -0.03389 0.36167 14 1PX 0.01531 0.00015 -0.02614 -0.18672 -0.01123 15 1PY 0.00240 -0.00154 -0.00276 -0.01440 -0.14442 16 1PZ 0.02197 -0.00546 -0.04366 -0.25353 -0.01597 17 5 H 1S 0.11286 0.00242 -0.03067 -0.17394 -0.15867 18 6 H 1S -0.11283 0.00226 0.03056 0.17394 -0.15869 19 7 H 1S -0.21452 -0.00581 0.00439 0.00299 0.25140 20 8 H 1S 0.21452 -0.00576 -0.00426 -0.00300 0.25140 21 9 C 1S 0.23700 0.00249 0.05159 0.35241 -0.14036 22 1PX 0.04979 -0.00014 -0.00129 -0.02190 0.11411 23 1PY -0.14269 0.00211 -0.02807 -0.19318 -0.16558 24 1PZ 0.06718 -0.00819 -0.00942 -0.02879 0.15539 25 10 H 1S 0.10925 0.00701 0.03644 0.20339 -0.09001 26 11 H 1S 0.10839 0.00056 0.02827 0.20238 -0.08868 27 12 C 1S -0.23708 0.00268 -0.05152 -0.35240 -0.14035 28 1PX -0.04978 -0.00010 0.00108 0.02079 0.11398 29 1PY -0.14264 -0.00204 -0.02807 -0.19320 0.16553 30 1PZ -0.06722 -0.00825 0.00965 0.02951 0.15555 31 13 H 1S -0.10851 0.00067 -0.02823 -0.20242 -0.08889 32 14 H 1S -0.10922 0.00721 -0.03657 -0.20333 -0.08978 33 15 C 1S -0.00027 0.48699 0.00003 0.00009 0.01463 34 1PX -0.00003 0.07392 0.00013 0.00004 0.01317 35 1PY 0.00580 -0.00007 0.29338 -0.04964 -0.00009 36 1PZ 0.00000 0.10403 0.00008 -0.00008 -0.01250 37 16 H 1S -0.00010 0.25276 0.00000 -0.00004 -0.01193 38 17 H 1S -0.00013 0.25439 0.00001 0.00007 0.01472 39 18 O 1S 0.00940 -0.36202 0.13708 -0.02264 -0.00646 40 1PX 0.00434 0.09269 0.23853 -0.04214 0.00984 41 1PY -0.00204 -0.17302 -0.06420 0.01060 -0.00888 42 1PZ 0.00232 0.13019 0.31316 -0.05253 0.00167 43 19 O 1S -0.00955 -0.36201 -0.13716 0.02233 -0.00641 44 1PX -0.00457 0.09284 -0.23858 0.04224 0.00999 45 1PY -0.00212 0.17287 -0.06375 0.01077 0.00890 46 1PZ -0.00258 0.13031 -0.31320 0.05243 0.00186 47 20 C 1S -0.00607 0.20705 -0.35286 0.05664 0.00136 48 1PX 0.00458 -0.10104 0.00760 0.00132 0.00065 49 1PY -0.00510 -0.21827 -0.25884 0.04113 -0.00589 50 1PZ 0.00105 -0.12498 0.01213 0.00059 -0.00284 51 21 H 1S -0.00831 0.07408 -0.27250 0.03984 -0.00096 52 22 C 1S 0.00658 0.20703 0.35292 -0.05636 0.00119 53 1PX -0.00458 -0.10085 -0.00781 -0.00110 0.00062 54 1PY -0.00497 0.21844 -0.25874 0.04146 0.00601 55 1PZ -0.00107 -0.12485 -0.01228 -0.00065 -0.00285 56 23 H 1S 0.00849 0.07406 0.27247 -0.03992 -0.00105 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S -0.00013 -0.01944 0.03684 -0.23639 0.00877 2 1PX -0.02912 -0.16606 0.09663 -0.11230 0.03485 3 1PY 0.02272 0.15532 -0.11184 0.11178 -0.00363 4 1PZ -0.02319 -0.19632 0.17447 -0.15714 -0.02005 5 2 C 1S -0.00052 -0.01951 0.03664 0.23655 0.00280 6 1PX -0.02910 -0.16540 0.09630 0.11539 0.03168 7 1PY -0.02295 -0.15532 0.11158 0.11168 0.00095 8 1PZ -0.02335 -0.19676 0.17487 0.15494 -0.02443 9 3 C 1S -0.00326 -0.02457 0.01279 -0.23945 0.00170 10 1PX -0.01251 -0.01763 -0.00377 0.05545 0.06029 11 1PY -0.04066 -0.27821 0.20987 -0.20329 0.00773 12 1PZ 0.00693 -0.00032 0.02902 0.07036 -0.03487 13 4 C 1S -0.00353 -0.02454 0.01275 0.23943 -0.00437 14 1PX -0.01232 -0.01807 -0.00316 -0.04866 0.06109 15 1PY 0.04088 0.27826 -0.20973 -0.20332 -0.00261 16 1PZ 0.00734 0.00036 0.02888 -0.07522 -0.03369 17 5 H 1S -0.02879 -0.20594 0.16170 -0.27053 0.00633 18 6 H 1S -0.02906 -0.20587 0.16171 0.27056 -0.00092 19 7 H 1S -0.02819 -0.19261 0.14251 -0.26269 0.00625 20 8 H 1S -0.02850 -0.19266 0.14233 0.26276 -0.00029 21 9 C 1S 0.00689 -0.00578 0.00695 -0.18561 -0.00167 22 1PX -0.01175 0.08864 -0.10885 0.13076 0.14992 23 1PY 0.02268 0.12491 -0.09055 0.06253 -0.00507 24 1PZ 0.03636 0.14836 -0.10214 0.16100 -0.12774 25 10 H 1S -0.03145 -0.09981 0.05950 -0.17078 0.11616 26 11 H 1S 0.00688 -0.08004 0.08749 -0.17791 -0.10354 27 12 C 1S 0.00691 -0.00570 0.00700 0.18552 -0.00645 28 1PX -0.01188 0.08838 -0.10879 -0.11197 0.15362 29 1PY -0.02247 -0.12484 0.09079 0.06271 0.00238 30 1PZ 0.03658 0.14838 -0.10221 -0.17509 -0.12298 31 13 H 1S 0.00675 -0.08098 0.08832 0.16629 -0.10777 32 14 H 1S -0.03168 -0.09883 0.05858 0.18255 0.11202 33 15 C 1S -0.11940 0.01096 -0.01615 -0.00099 -0.14559 34 1PX -0.18270 0.31072 0.36729 -0.00063 -0.19129 35 1PY 0.00012 -0.00006 -0.00004 0.02919 -0.00024 36 1PZ -0.26845 -0.19360 -0.29363 -0.00287 -0.25719 37 16 H 1S -0.18111 -0.19499 -0.27115 -0.00220 -0.19257 38 17 H 1S -0.17515 0.21538 0.24232 -0.00089 -0.20442 39 18 O 1S -0.18728 0.02837 -0.00171 -0.00586 0.15854 40 1PX -0.02037 0.20860 0.26245 0.01546 0.24203 41 1PY -0.32945 0.03218 -0.01859 -0.00946 0.01204 42 1PZ -0.03966 -0.12434 -0.18694 0.02739 0.33502 43 19 O 1S -0.18728 0.02838 -0.00171 0.00701 0.15834 44 1PX -0.02003 0.20860 0.26241 -0.01193 0.24242 45 1PY 0.32951 -0.03228 0.01847 -0.00795 -0.01219 46 1PZ -0.03940 -0.12441 -0.18696 -0.02423 0.33569 47 20 C 1S -0.09837 0.01495 -0.00168 0.01337 0.00767 48 1PX 0.16832 0.07271 0.14106 -0.01808 -0.19982 49 1PY -0.28970 0.01422 -0.02543 0.00825 -0.20710 50 1PZ 0.20507 -0.11355 -0.10685 -0.01993 -0.21905 51 21 H 1S -0.30057 0.03204 -0.01382 0.02564 0.03983 52 22 C 1S -0.09837 0.01494 -0.00168 -0.01421 0.00810 53 1PX 0.16856 0.07270 0.14109 0.01595 -0.20010 54 1PY 0.28944 -0.01421 0.02537 0.01080 0.20710 55 1PZ 0.20518 -0.11356 -0.10681 0.01842 -0.21947 56 23 H 1S -0.30054 0.03202 -0.01385 -0.02585 0.04058 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S 0.01841 0.00393 -0.00630 0.03079 0.00774 2 1PX 0.00307 0.09706 -0.12473 -0.19038 -0.01783 3 1PY -0.00809 0.00188 -0.34444 0.02472 0.02509 4 1PZ 0.01196 -0.06851 -0.17366 -0.25707 -0.00775 5 2 C 1S -0.01840 -0.00416 -0.00630 -0.03078 0.00778 6 1PX -0.00286 0.09223 -0.12573 0.18936 -0.01811 7 1PY -0.00815 -0.00533 0.34451 0.02465 -0.02518 8 1PZ -0.01215 -0.07513 -0.17286 0.25772 -0.00844 9 3 C 1S 0.01439 0.00450 -0.02388 -0.07356 -0.00359 10 1PX 0.00658 0.14558 0.24116 -0.01310 -0.00279 11 1PY 0.02153 0.00042 -0.03155 0.46262 0.00098 12 1PZ -0.00877 -0.10894 0.33258 -0.02569 0.01092 13 4 C 1S -0.01439 -0.00390 -0.02389 0.07353 -0.00379 14 1PX -0.00634 0.14620 0.24284 0.01240 -0.00293 15 1PY 0.02152 0.00614 0.03131 0.46261 -0.00201 16 1PZ 0.00861 -0.10808 0.33136 0.02658 0.01103 17 5 H 1S 0.01848 0.00294 -0.03217 -0.20004 -0.01736 18 6 H 1S -0.01852 -0.00759 -0.03222 0.20000 -0.01781 19 7 H 1S 0.02323 0.00328 -0.04389 0.30647 -0.00046 20 8 H 1S -0.02325 -0.00525 -0.04383 -0.30649 0.00019 21 9 C 1S 0.02122 0.00366 0.00180 0.04453 -0.01083 22 1PX -0.02061 0.38780 -0.16347 0.10711 -0.03093 23 1PY -0.00837 -0.00179 0.28921 0.01136 -0.03214 24 1PZ -0.00081 -0.28909 -0.22184 0.15137 -0.00615 25 10 H 1S 0.00188 0.26919 0.03505 -0.05374 0.00383 26 11 H 1S 0.02524 -0.26623 0.03403 -0.04767 0.02364 27 12 C 1S -0.02134 -0.00274 0.00181 -0.04455 -0.01082 28 1PX 0.02149 0.39314 -0.16458 -0.10490 -0.03020 29 1PY -0.00811 -0.00301 -0.28911 0.01144 0.03220 30 1PZ 0.00029 -0.28156 -0.22112 -0.15311 -0.00619 31 13 H 1S -0.02587 -0.27160 0.03516 0.04702 0.02327 32 14 H 1S -0.00105 0.26356 0.03392 0.05449 0.00386 33 15 C 1S 0.00004 0.04991 0.00638 0.00014 0.07234 34 1PX 0.00019 0.10451 0.00070 -0.00020 -0.22612 35 1PY 0.37239 -0.00099 0.00006 -0.00764 0.00015 36 1PZ 0.00015 0.03467 0.00419 -0.00035 -0.33719 37 16 H 1S 0.00004 0.02443 0.00018 -0.00017 -0.13484 38 17 H 1S 0.00004 0.09964 0.00419 -0.00006 -0.12190 39 18 O 1S -0.08024 -0.07711 -0.00285 0.00337 -0.13941 40 1PX 0.20879 -0.07650 -0.01214 -0.00651 -0.01029 41 1PY -0.12140 -0.03868 -0.00170 0.01029 -0.33758 42 1PZ 0.30098 -0.15283 0.00360 0.00195 -0.00106 43 19 O 1S 0.08007 -0.07756 -0.00281 -0.00375 -0.13947 44 1PX -0.20904 -0.07558 -0.01231 0.00619 -0.01013 45 1PY -0.12091 0.03948 0.00163 0.01110 0.33777 46 1PZ -0.30133 -0.15128 0.00360 -0.00191 -0.00078 47 20 C 1S 0.18957 -0.02389 0.00015 -0.00481 -0.04137 48 1PX -0.20714 0.08128 -0.00569 -0.00019 -0.06504 49 1PY 0.13218 0.08323 0.00659 -0.00118 0.42563 50 1PZ -0.25574 0.10901 0.00720 0.00233 -0.07035 51 21 H 1S 0.33098 -0.02719 0.00232 -0.00267 0.26192 52 22 C 1S -0.18965 -0.02289 0.00005 0.00467 -0.04131 53 1PX 0.20748 0.08019 -0.00567 -0.00014 -0.06545 54 1PY 0.13170 -0.08406 -0.00652 -0.00222 -0.42553 55 1PZ 0.25598 0.10770 0.00733 -0.00216 -0.07054 56 23 H 1S -0.33105 -0.02552 0.00218 0.00323 0.26193 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 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0.25371 -0.04809 45 1PY 0.14772 -0.00013 -0.00129 0.00909 -0.07700 46 1PZ 0.31770 -0.00185 -0.00239 0.33279 -0.06585 47 20 C 1S 0.12472 0.00418 -0.00429 -0.31538 -0.43886 48 1PX 0.22013 -0.00153 0.00204 -0.20915 0.13403 49 1PY 0.10501 0.00031 -0.00402 -0.06690 0.44108 50 1PZ 0.27943 0.00136 0.00092 -0.26610 0.15905 51 21 H 1S 0.14083 -0.00259 0.00435 0.09854 0.22196 52 22 C 1S 0.12477 -0.00418 -0.00407 0.31538 0.43879 53 1PX 0.22012 0.00151 0.00209 0.20908 -0.13366 54 1PY -0.10538 0.00032 0.00397 -0.06724 0.44136 55 1PZ 0.27931 -0.00135 0.00105 0.26605 -0.15877 56 23 H 1S 0.14079 0.00260 0.00425 -0.09855 -0.22189 41 42 43 44 45 V V V V V Eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 1 1 C 1S 0.19451 -0.01406 0.15198 -0.01370 -0.00610 2 1PX -0.03197 -0.01370 0.06850 -0.01098 -0.01847 3 1PY 0.38432 0.00751 0.40912 0.00837 0.00254 4 1PZ -0.04278 -0.00180 0.09664 -0.00516 0.01486 5 2 C 1S -0.19453 -0.01371 -0.15195 -0.01352 -0.00491 6 1PX 0.03074 -0.01352 -0.06918 -0.01085 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0.00949 -0.36860 27 12 C 1S 0.25047 -0.00142 -0.10285 -0.00086 -0.01692 28 1PX 0.18800 0.00594 -0.18040 0.00907 -0.35677 29 1PY -0.21453 0.00057 -0.10057 0.00077 -0.00863 30 1PZ 0.25739 0.00855 -0.25018 0.00432 0.26317 31 13 H 1S 0.04741 0.00673 -0.04587 0.00954 -0.36883 32 14 H 1S 0.04742 0.00564 -0.05016 0.00088 0.39182 33 15 C 1S -0.00010 -0.50586 -0.00017 -0.04341 0.01079 34 1PX -0.00003 -0.26946 -0.00012 0.52813 0.00271 35 1PY 0.00227 0.00019 -0.00057 -0.00011 0.00006 36 1PZ -0.00011 -0.28076 -0.00002 -0.41073 -0.00922 37 16 H 1S 0.00014 0.48741 0.00009 0.56174 0.00235 38 17 H 1S 0.00009 0.57363 0.00023 -0.46984 -0.00939 39 18 O 1S 0.00035 -0.03110 0.00029 -0.00150 -0.00065 40 1PX -0.00022 0.04763 -0.00022 -0.06052 -0.00829 41 1PY 0.00260 0.00944 -0.00157 -0.00119 0.00805 42 1PZ -0.00069 0.05327 -0.00061 0.04886 -0.00888 43 19 O 1S -0.00038 -0.03110 -0.00030 -0.00150 -0.00057 44 1PX 0.00021 0.04761 0.00029 -0.06053 -0.00833 45 1PY 0.00256 -0.00950 -0.00152 0.00120 -0.00781 46 1PZ 0.00070 0.05325 0.00067 0.04884 -0.00896 47 20 C 1S 0.01398 -0.00143 -0.00400 0.00285 -0.04034 48 1PX -0.00221 0.03870 -0.00255 0.00641 0.01576 49 1PY -0.01380 0.00372 0.00795 0.00308 -0.03995 50 1PZ -0.00270 0.04877 -0.00161 -0.00618 0.01655 51 21 H 1S -0.00588 0.04513 -0.00226 -0.00481 0.06270 52 22 C 1S -0.01411 -0.00147 0.00420 0.00286 -0.04048 53 1PX 0.00231 0.03870 0.00247 0.00640 0.01521 54 1PY -0.01369 -0.00384 0.00775 -0.00306 0.03875 55 1PZ 0.00277 0.04875 0.00155 -0.00621 0.01601 56 23 H 1S 0.00607 0.04512 0.00199 -0.00483 0.06176 46 47 48 49 50 V V V V V Eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 1 1 C 1S 0.00704 -0.01693 -0.09241 -0.20285 -0.01247 2 1PX 0.00372 0.00023 0.25970 -0.01543 0.02356 3 1PY 0.00396 0.00839 0.06442 0.10468 0.01485 4 1PZ -0.00106 -0.00434 0.35684 -0.01052 -0.02747 5 2 C 1S -0.00699 -0.01735 -0.09241 -0.19510 -0.06115 6 1PX -0.00374 0.00035 0.25893 -0.00587 -0.02597 7 1PY 0.00397 -0.00836 -0.06462 -0.10329 -0.02398 8 1PZ 0.00094 -0.00412 0.35740 -0.02004 0.02392 9 3 C 1S 0.00572 0.00138 0.35354 -0.06842 0.00966 10 1PX 0.00115 -0.01218 0.08750 0.02090 0.06651 11 1PY -0.00212 -0.02701 -0.19025 -0.32193 -0.06359 12 1PZ -0.00715 0.00124 0.12049 0.05456 -0.02379 13 4 C 1S -0.00561 0.00116 0.35354 -0.06179 -0.03126 14 1PX -0.00142 -0.01256 0.08746 0.04192 -0.05405 15 1PY -0.00231 0.02691 0.19020 0.32321 0.05529 16 1PZ 0.00715 0.00116 0.12055 0.04258 0.04289 17 5 H 1S -0.00518 0.02083 -0.28357 0.21023 0.02081 18 6 H 1S 0.00525 0.02094 -0.28357 0.20504 0.05368 19 7 H 1S -0.00521 0.02253 -0.08473 0.34373 0.04921 20 8 H 1S 0.00496 0.02262 -0.08472 0.33952 0.07488 21 9 C 1S 0.02606 -0.04308 -0.08311 -0.23317 -0.00915 22 1PX 0.03071 0.05129 -0.06181 -0.00529 0.37782 23 1PY -0.00143 0.02260 0.04883 0.09834 0.01348 24 1PZ -0.03304 -0.02383 -0.08456 0.12123 -0.27855 25 10 H 1S -0.04898 -0.01744 0.02270 0.26900 -0.34443 26 11 H 1S 0.01298 0.08485 0.02411 0.15297 0.36599 27 12 C 1S -0.02644 -0.04347 -0.08302 -0.22196 -0.07549 28 1PX 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0.02999 0.01724 48 1PX 0.18691 0.10059 0.00009 -0.00590 -0.01524 49 1PY -0.41364 -0.29783 0.00175 0.02610 0.03797 50 1PZ 0.23489 0.12451 0.00036 -0.01134 -0.02428 51 21 H 1S 0.47615 0.50785 -0.00230 -0.04974 -0.05964 52 22 C 1S 0.04779 -0.30719 0.00214 0.03406 -0.00492 53 1PX -0.18656 0.10246 -0.00002 -0.01113 0.01208 54 1PY -0.41107 0.30094 -0.00198 -0.03797 0.02560 55 1PZ -0.23416 0.12654 0.00021 -0.01931 0.01845 56 23 H 1S -0.47231 0.51171 -0.00263 -0.06768 0.03701 51 52 53 54 55 V V V V V Eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 1 1 C 1S 0.36136 0.05967 -0.30016 -0.04413 0.07507 2 1PX -0.04434 0.05318 -0.05254 -0.09521 -0.26559 3 1PY -0.12319 -0.07258 -0.02789 -0.18843 0.14876 4 1PZ -0.06014 0.07252 -0.06845 -0.13394 -0.36322 5 2 C 1S -0.36067 0.05908 0.30045 0.04375 -0.07136 6 1PX 0.04445 0.05287 0.05252 0.09542 0.26502 7 1PY -0.12286 0.07246 -0.02769 -0.18877 0.15143 8 1PZ 0.05977 0.07276 0.06859 0.13362 0.36443 9 3 C 1S 0.28442 -0.20159 0.06700 0.26161 0.14416 10 1PX 0.10797 0.03264 -0.09534 0.07138 0.04546 11 1PY -0.04629 -0.26611 0.20628 0.22392 -0.29693 12 1PZ 0.15635 0.04598 -0.12815 0.09275 0.06400 13 4 C 1S -0.28422 -0.20176 -0.06728 -0.26149 -0.14581 14 1PX -0.10834 0.03209 0.09511 -0.07190 -0.04680 15 1PY -0.04757 0.26584 0.20641 0.22406 -0.29676 16 1PZ -0.15653 0.04610 0.12829 -0.09193 -0.06705 17 5 H 1S -0.27195 -0.14593 0.26903 0.07922 0.33405 18 6 H 1S 0.27146 -0.14545 -0.26940 -0.07881 -0.33792 19 7 H 1S -0.17330 0.37649 -0.22308 -0.34963 0.14375 20 8 H 1S 0.17195 0.37641 0.22344 0.34966 -0.14262 21 9 C 1S 0.22138 0.24289 0.24944 -0.25921 0.07163 22 1PX -0.07918 -0.07379 -0.09081 0.10068 0.06601 23 1PY -0.00265 -0.16063 -0.11669 -0.03986 0.04782 24 1PZ -0.03343 -0.09020 -0.09628 0.11312 0.09158 25 10 H 1S -0.15072 -0.22588 -0.22584 0.19278 0.01215 26 11 H 1S -0.21697 -0.23444 -0.24939 0.21337 0.00974 27 12 C 1S -0.22063 0.24304 -0.24910 0.25920 -0.07393 28 1PX 0.07824 -0.07341 0.09009 -0.09995 -0.06552 29 1PY -0.00262 0.16082 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1PY 0.00997 -0.01325 0.00854 -0.00838 -0.00039 50 1PZ -0.00708 0.00562 -0.00628 0.00721 0.00020 51 21 H 1S -0.01598 0.02502 -0.01601 0.01656 0.00031 52 22 C 1S -0.00353 -0.01303 -0.00468 0.00405 -0.00006 53 1PX 0.00330 0.00201 0.00208 -0.00227 -0.00019 54 1PY 0.00970 0.01310 0.00834 -0.00820 -0.00048 55 1PZ 0.00699 0.00551 0.00620 -0.00715 -0.00023 56 23 H 1S 0.01551 0.02474 0.01562 -0.01623 -0.00049 56 V Eigenvalues -- 0.24238 1 1 C 1S -0.32338 2 1PX -0.03378 3 1PY 0.24951 4 1PZ -0.04317 5 2 C 1S -0.32413 6 1PX -0.03005 7 1PY -0.24763 8 1PZ -0.03980 9 3 C 1S 0.14570 10 1PX 0.16267 11 1PY 0.01356 12 1PZ 0.22174 13 4 C 1S 0.14425 14 1PX 0.16292 15 1PY -0.01714 16 1PZ 0.22063 17 5 H 1S 0.34126 18 6 H 1S 0.33739 19 7 H 1S -0.10086 20 8 H 1S -0.10269 21 9 C 1S 0.20304 22 1PX -0.03618 23 1PY -0.12179 24 1PZ -0.04314 25 10 H 1S -0.15330 26 11 H 1S -0.15844 27 12 C 1S 0.20190 28 1PX -0.03617 29 1PY 0.12234 30 1PZ -0.04449 31 13 H 1S -0.15843 32 14 H 1S -0.15300 33 15 C 1S 0.01107 34 1PX 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0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861693 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866613 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867522 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869915 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396637 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396656 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.021551 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.814857 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.021414 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.814840 Mulliken charges: 1 1 C -0.163041 2 C -0.163056 3 C -0.127552 4 C -0.127563 5 H 0.140020 6 H 0.140022 7 H 0.133927 8 H 0.133936 9 C -0.254911 10 H 0.133329 11 H 0.138441 12 C -0.254845 13 H 0.138307 14 H 0.133387 15 C 0.202991 16 H 0.132478 17 H 0.130085 18 O -0.396637 19 O -0.396656 20 C -0.021551 21 H 0.185143 22 C -0.021414 23 H 0.185160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023021 2 C -0.023034 3 C 0.006375 4 C 0.006372 9 C 0.016860 12 C 0.016850 15 C 0.465553 18 O -0.396637 19 O -0.396656 20 C 0.163592 22 C 0.163746 APT charges: 1 1 C -0.163041 2 C -0.163056 3 C -0.127552 4 C -0.127563 5 H 0.140020 6 H 0.140022 7 H 0.133927 8 H 0.133936 9 C -0.254911 10 H 0.133329 11 H 0.138441 12 C -0.254845 13 H 0.138307 14 H 0.133387 15 C 0.202991 16 H 0.132478 17 H 0.130085 18 O -0.396637 19 O -0.396656 20 C -0.021551 21 H 0.185143 22 C -0.021414 23 H 0.185160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023021 2 C -0.023034 3 C 0.006375 4 C 0.006372 9 C 0.016860 12 C 0.016850 15 C 0.465553 18 O -0.396637 19 O -0.396656 20 C 0.163592 22 C 0.163746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= -0.0001 Z= -0.8205 Tot= 1.1978 N-N= 3.607287665348D+02 E-N=-6.454706354851D+02 KE=-3.713611726037D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008461 2 O -1.071745 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928205 5 O -0.953992 -0.994816 6 O -0.948974 -0.985810 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798769 -0.821167 10 O -0.760231 -0.786401 11 O -0.656946 -0.597409 12 O -0.633785 -0.622466 13 O -0.627013 -0.593541 14 O -0.588655 -0.651759 15 O -0.578640 -0.479415 16 O -0.574407 -0.507425 17 O -0.573368 -0.582907 18 O -0.534259 -0.496546 19 O -0.510703 -0.533133 20 O -0.503300 -0.436536 21 O -0.490193 -0.324364 22 O -0.485268 -0.506574 23 O -0.462862 -0.443666 24 O -0.462751 -0.481765 25 O -0.457231 -0.317059 26 O -0.428376 -0.446913 27 O -0.417008 -0.443575 28 O -0.412677 -0.450065 29 O -0.321351 -0.379975 30 O -0.316963 -0.255737 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054580 -0.180187 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126047 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200893 41 V 0.170992 -0.218041 42 V 0.179717 -0.268847 43 V 0.182634 -0.196445 44 V 0.187451 -0.243367 45 V 0.194275 -0.268777 46 V 0.204925 -0.217731 47 V 0.206469 -0.247366 48 V 0.212130 -0.215997 49 V 0.216748 -0.259006 50 V 0.217209 -0.244043 51 V 0.221946 -0.265445 52 V 0.228780 -0.257969 53 V 0.232440 -0.255523 54 V 0.236016 -0.236382 55 V 0.242284 -0.194119 56 V 0.242383 -0.226675 Total kinetic energy from orbitals=-3.713611726037D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.449 -0.005 77.951 24.593 0.010 53.050 This type of calculation cannot be archived. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 13:58:26 2017.