Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10548. 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\exo_IRC2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,4)) 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=1,102=4/1,23; 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=1,102=4/23(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=1,102=4/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18576 -1.06811 0. C -0.23398 0.33602 0.05212 C -1.19491 0.92263 0.87416 C -1.08185 -1.78387 0.78232 H 0.42592 -1.56375 -0.74796 H 0.34394 0.92964 -0.64808 H -1.37419 1.99782 0.83499 H -1.21687 -2.85438 0.63824 C -1.51142 -1.26424 2.12846 H -2.50058 -1.68769 2.39706 H -0.80158 -1.65167 2.88906 C -1.54619 0.27501 2.1917 H -0.81927 0.63233 2.95074 H -2.53884 0.62887 2.5345 C -4.59479 -0.47432 1.086 H -5.63706 -0.47132 0.74002 H -4.45046 -0.53046 2.1726 O -3.94717 0.7248 0.58855 O -3.91592 -1.60188 0.46819 C -2.86415 0.31509 -0.22779 H -2.64224 1.06243 -0.96876 C -2.86067 -1.08426 -0.30686 H -2.56392 -1.76703 -1.07763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185759 -1.068111 0.000000 2 6 0 -0.233984 0.336019 0.052121 3 6 0 -1.194914 0.922626 0.874156 4 6 0 -1.081847 -1.783870 0.782321 5 1 0 0.425924 -1.563750 -0.747959 6 1 0 0.343936 0.929645 -0.648082 7 1 0 -1.374193 1.997820 0.834994 8 1 0 -1.216870 -2.854377 0.638243 9 6 0 -1.511423 -1.264240 2.128462 10 1 0 -2.500583 -1.687693 2.397058 11 1 0 -0.801581 -1.651665 2.889055 12 6 0 -1.546193 0.275011 2.191696 13 1 0 -0.819268 0.632331 2.950740 14 1 0 -2.538839 0.628874 2.534496 15 6 0 -4.594794 -0.474321 1.085996 16 1 0 -5.637057 -0.471319 0.740017 17 1 0 -4.450456 -0.530457 2.172595 18 8 0 -3.947173 0.724797 0.588549 19 8 0 -3.915920 -1.601875 0.468186 20 6 0 -2.864151 0.315093 -0.227789 21 1 0 -2.642237 1.062434 -0.968763 22 6 0 -2.860675 -1.084256 -0.306859 23 1 0 -2.563916 -1.767032 -1.077628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405924 0.000000 3 C 2.396993 1.394000 0.000000 4 C 1.388276 2.397080 2.710413 0.000000 5 H 1.085936 2.164423 3.382372 2.159533 0.000000 6 H 2.166014 1.084743 2.164559 3.382613 2.496741 7 H 3.392569 2.162071 1.090741 3.793339 4.293127 8 H 2.159002 3.389429 3.784427 1.088566 2.507199 9 C 2.515194 2.916140 2.540835 1.505539 3.480922 10 H 3.389422 3.838178 3.292076 2.151613 4.297783 11 H 3.011048 3.510164 3.292644 2.129403 3.839579 12 C 2.908314 2.510656 1.509541 2.537902 3.988967 13 H 3.464059 2.971927 2.130160 3.257148 4.478130 14 H 3.852326 3.400045 2.156190 3.318776 4.936794 15 C 4.579472 4.554362 3.681782 3.761374 5.455076 16 H 5.533574 5.506196 4.657651 4.740730 6.337761 17 H 4.816314 4.798523 3.794199 3.853756 5.777232 18 O 4.208223 3.771827 2.774101 3.813273 5.113480 19 O 3.797131 4.181530 3.733871 2.857232 4.509110 20 C 3.023065 2.645102 2.090390 2.933015 3.824294 21 H 3.392935 2.714694 2.347475 3.688165 4.044652 22 C 2.692508 3.007583 2.863063 2.200000 3.350555 23 H 2.702851 3.335827 3.594146 2.378281 3.014821 6 7 8 9 10 6 H 0.000000 7 H 2.508482 0.000000 8 H 4.290637 4.858732 0.000000 9 C 3.995583 3.511827 2.199102 0.000000 10 H 4.920836 4.158342 2.470324 1.109006 0.000000 11 H 4.526225 4.226795 2.585563 1.110169 1.769171 12 C 3.473539 2.199613 3.509236 1.540942 2.192086 13 H 3.793805 2.578543 4.202721 2.179954 2.918201 14 H 4.304609 2.473605 4.180480 2.191878 2.320956 15 C 5.419336 4.067770 4.156383 3.349311 2.752612 16 H 6.297761 4.927238 5.022686 4.424631 3.750043 17 H 5.751027 4.200566 4.267425 3.029571 2.278505 18 O 4.470440 2.881241 4.501945 3.501497 3.344164 19 O 5.079471 4.421847 2.980361 2.941449 2.393970 20 C 3.293348 2.486172 3.675471 3.142624 3.321619 21 H 3.006277 2.395083 4.467163 4.035462 4.348795 22 C 3.800232 3.607305 2.593962 2.789922 2.793738 23 H 3.989007 4.387217 2.437430 3.411679 3.476169 11 12 13 14 15 11 H 0.000000 12 C 2.180100 0.000000 13 H 2.284897 1.110065 0.000000 14 H 2.888708 1.108186 1.769236 0.000000 15 C 4.361837 3.328369 4.353912 2.746296 0.000000 16 H 5.421569 4.404492 5.414465 3.745602 1.098191 17 H 3.883904 3.013949 3.891415 2.264796 1.097580 18 O 4.564499 2.921830 3.920751 2.404021 1.450776 19 O 3.944895 3.479769 4.554559 3.337998 1.453938 20 C 4.223393 2.755454 3.792787 2.799019 2.311781 21 H 5.063310 3.436546 4.344043 3.531500 3.224303 22 C 3.843916 3.133408 4.210221 3.333420 2.306347 23 H 4.342086 3.986750 5.002848 4.334563 3.236794 16 17 18 19 20 16 H 0.000000 17 H 1.861128 0.000000 18 O 2.075896 2.082825 0.000000 19 O 2.077104 2.082949 2.329993 0.000000 20 C 3.040411 2.998860 1.416757 2.294638 0.000000 21 H 3.773761 3.959178 2.059630 3.284149 1.075550 22 C 3.029841 2.996963 2.292358 1.407894 1.401585 23 H 3.798276 3.956274 3.301327 2.060275 2.268835 21 22 23 21 H 0.000000 22 C 2.257014 0.000000 23 H 2.832643 1.071603 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): 1.9003419 1.0970176 1.0224697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.351032710753 -2.018438101002 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.442164753511 0.634983053967 0.098494415772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.258059286385 1.743509631600 1.651915437419 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 -2.044393621718 -3.371026588150 1.478372438005 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 0.804880639389 -2.955060071779 -1.413437668627 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 0.649945773206 1.756773619327 -1.224697491653 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 -2.596847497763 3.775331831322 1.577909982603 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 -2.299550113359 -5.393991641487 1.206104476231 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 -2.856174614979 -2.389068197719 4.022210264254 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 -4.725416116584 -3.189278397868 4.529783144643 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 -1.514767637359 -3.121195344752 5.459522732844 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 -2.921880392619 0.519694642052 4.141705206541 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 -1.548191223471 1.194931583854 5.576090489351 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 -4.797709479523 1.188398800613 4.789503324894 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 -8.682901371060 -0.896337620556 2.052235021409 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 -10.652492999500 -0.890664662705 1.398429463680 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 -8.410142080492 -1.002419286752 4.105609547677 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 -7.459075043155 1.369667000458 1.112196425784 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 -7.400015432324 -3.027105880596 0.884743319251 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 -5.412460067265 0.595438644910 -0.430458826084 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 -4.993103382212 2.007708462787 -1.830696757673 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 -5.405891379227 -2.048947729418 -0.579879471411 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 -4.845098141758 -3.339207379525 -2.036421793129 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 383.3270543631 Hartrees. Integral buffers will 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) = -0.538080966578E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.20D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=9.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.67D-04 Max=2.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.95D-05 Max=4.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.05D-06 Max=8.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.69D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.02D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=2.57D-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 -- -1.17005 -1.08383 -1.06211 -0.97197 -0.94783 Alpha occ. eigenvalues -- -0.94333 -0.87099 -0.80597 -0.78349 -0.76455 Alpha occ. eigenvalues -- -0.65776 -0.64646 -0.62457 -0.59957 -0.57209 Alpha occ. eigenvalues -- -0.57099 -0.55803 -0.52420 -0.50350 -0.50064 Alpha occ. eigenvalues -- -0.49229 -0.49001 -0.47442 -0.46332 -0.43319 Alpha occ. eigenvalues -- -0.42418 -0.42252 -0.39269 -0.31135 -0.29868 Alpha virt. eigenvalues -- 0.00731 0.01861 0.05881 0.07886 0.08652 Alpha virt. eigenvalues -- 0.10953 0.15055 0.15323 0.15880 0.16587 Alpha virt. eigenvalues -- 0.17773 0.17933 0.18461 0.18513 0.19411 Alpha virt. eigenvalues -- 0.20264 0.20732 0.20877 0.21395 0.21798 Alpha virt. eigenvalues -- 0.22345 0.23072 0.23461 0.23713 0.23927 Alpha virt. eigenvalues -- 0.23999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17005 -1.08383 -1.06211 -0.97197 -0.94783 1 1 C 1S 0.04962 0.35356 -0.02953 0.12585 0.44048 2 1PX -0.02359 -0.09005 0.01129 -0.01060 -0.01178 3 1PY 0.00783 0.05848 0.00895 0.04125 0.04567 4 1PZ 0.01365 0.07634 -0.00643 -0.03947 -0.00377 5 2 C 1S 0.05044 0.35511 0.00036 0.15018 0.30909 6 1PX -0.02407 -0.08818 -0.00659 -0.01879 0.03736 7 1PY -0.00979 -0.06877 0.01397 -0.02184 -0.13648 8 1PZ 0.01321 0.07170 0.00176 -0.03539 -0.04502 9 3 C 1S 0.07806 0.35345 0.03436 0.01260 -0.08118 10 1PX -0.01897 0.04267 -0.01908 0.01703 0.11542 11 1PY -0.02654 -0.10667 0.00676 0.00856 -0.02716 12 1PZ -0.00023 0.00277 -0.00289 -0.13345 -0.13342 13 4 C 1S 0.07268 0.34504 -0.05649 -0.04144 0.16569 14 1PX -0.01766 0.03442 0.01174 0.02146 0.13067 15 1PY 0.02504 0.11040 -0.00200 0.00445 0.03671 16 1PZ 0.00237 0.01044 0.00234 -0.12999 -0.13609 17 5 H 1S 0.01241 0.10580 -0.01083 0.05919 0.19054 18 6 H 1S 0.01269 0.10646 0.00178 0.06982 0.12998 19 7 H 1S 0.02829 0.11413 0.02292 0.01285 -0.05969 20 8 H 1S 0.02583 0.10964 -0.02827 -0.01270 0.05855 21 9 C 1S 0.07994 0.32171 -0.03616 -0.31793 -0.21795 22 1PX -0.01145 0.03451 0.00241 0.00606 0.03988 23 1PY 0.01420 0.05517 0.01234 -0.04716 -0.08163 24 1PZ -0.02243 -0.07592 0.01336 -0.03490 -0.06457 25 10 H 1S 0.04692 0.11178 -0.02392 -0.14769 -0.10460 26 11 H 1S 0.02476 0.12444 -0.01354 -0.14546 -0.09415 27 12 C 1S 0.08156 0.32569 0.01363 -0.29375 -0.33889 28 1PX -0.01146 0.03555 -0.00729 0.00596 0.02293 29 1PY -0.01177 -0.04459 0.01724 0.06505 0.01435 30 1PZ -0.02463 -0.08235 -0.00729 -0.04006 -0.01805 31 13 H 1S 0.02530 0.12717 0.00426 -0.13406 -0.14975 32 14 H 1S 0.04718 0.11355 0.01697 -0.13781 -0.15945 33 15 C 1S 0.33182 -0.11839 0.01471 -0.35091 0.27646 34 1PX 0.15147 -0.02303 0.00041 0.02451 -0.03245 35 1PY 0.00537 0.00596 0.25026 0.00035 0.01698 36 1PZ -0.11796 0.04141 0.00948 -0.04407 0.00095 37 16 H 1S 0.10116 -0.04716 0.00526 -0.15810 0.13631 38 17 H 1S 0.10827 -0.02738 0.00481 -0.18282 0.11068 39 18 O 1S 0.46214 -0.12331 0.63342 -0.05027 0.07460 40 1PX 0.05892 0.03812 0.05355 0.16741 -0.15300 41 1PY -0.20675 0.04939 -0.09275 0.05959 -0.06387 42 1PZ -0.04106 -0.00464 -0.03707 -0.15477 0.09782 43 19 O 1S 0.48083 -0.16923 -0.61401 -0.04464 0.02671 44 1PX 0.05607 0.03258 -0.05596 0.16418 -0.12557 45 1PY 0.21438 -0.05407 -0.08426 -0.03672 0.03838 46 1PZ -0.02295 -0.00583 0.03250 -0.15860 0.09141 47 20 C 1S 0.28918 0.08934 0.15886 0.36918 -0.22669 48 1PX -0.12763 0.09497 -0.12073 0.00454 0.00284 49 1PY -0.07785 -0.01068 0.10214 -0.07232 0.02307 50 1PZ 0.09805 -0.00276 0.08957 -0.05397 0.00366 51 21 H 1S 0.07248 0.05350 0.06481 0.16644 -0.09595 52 22 C 1S 0.29416 0.07006 -0.15564 0.36034 -0.18436 53 1PX -0.13337 0.10014 0.11031 0.00105 0.02719 54 1PY 0.06145 0.02551 0.11913 0.08369 -0.05335 55 1PZ 0.11107 -0.01013 -0.07892 -0.04345 0.00001 56 23 H 1S 0.07229 0.04760 -0.06588 0.15769 -0.05815 6 7 8 9 10 O O O O O Eigenvalues -- -0.94333 -0.87099 -0.80597 -0.78349 -0.76455 1 1 C 1S -0.13583 -0.07562 0.01792 -0.28792 -0.19890 2 1PX 0.07231 -0.02508 -0.00153 0.01384 -0.16706 3 1PY 0.19071 -0.01990 0.00805 0.20844 -0.23050 4 1PZ -0.05970 -0.01022 -0.03182 0.01376 0.14165 5 2 C 1S 0.31987 -0.08016 0.00170 0.30691 -0.18666 6 1PX -0.07694 -0.02580 0.01630 -0.01871 -0.18253 7 1PY 0.13458 0.01532 -0.01624 0.19046 0.21495 8 1PZ 0.06115 -0.01181 0.02189 -0.00964 0.15847 9 3 C 1S 0.44686 -0.02996 0.03796 0.05481 0.36794 10 1PX 0.06583 -0.04256 0.03258 0.17698 -0.02317 11 1PY 0.01496 -0.00339 -0.01648 0.00182 0.13624 12 1PZ -0.02623 -0.02258 0.11248 -0.23752 -0.01074 13 4 C 1S -0.42494 -0.01670 -0.07780 -0.07522 0.36207 14 1PX 0.00003 -0.03920 -0.01953 -0.17477 -0.02821 15 1PY 0.02602 -0.00209 0.00992 -0.01899 -0.13717 16 1PZ -0.03184 -0.01336 -0.10580 0.23923 -0.02074 17 5 H 1S -0.06508 -0.03421 0.01811 -0.18691 -0.14228 18 6 H 1S 0.14409 -0.03627 -0.00738 0.19816 -0.13413 19 7 H 1S 0.20936 -0.01273 -0.00189 0.01163 0.25193 20 8 H 1S -0.20903 -0.00403 -0.02802 -0.02702 0.25180 21 9 C 1S -0.29062 -0.01838 -0.16033 0.32031 -0.15219 22 1PX -0.02405 -0.02549 -0.01542 -0.02410 0.04348 23 1PY 0.11929 -0.00561 0.10049 -0.17033 -0.14362 24 1PZ 0.07138 -0.00366 0.00526 0.02944 -0.19662 25 10 H 1S -0.13204 0.01100 -0.08604 0.19491 -0.08526 26 11 H 1S -0.13516 -0.01748 -0.09442 0.17954 -0.10254 27 12 C 1S 0.16198 -0.03465 0.17816 -0.31330 -0.15679 28 1PX 0.02927 -0.02708 0.00918 0.03116 0.03446 29 1PY 0.15035 -0.00496 0.08466 -0.17313 0.15858 30 1PZ -0.07906 -0.00141 0.01868 -0.03557 -0.18537 31 13 H 1S 0.07949 -0.02661 0.10518 -0.17370 -0.10259 32 14 H 1S 0.07256 0.00284 0.09507 -0.19247 -0.09061 33 15 C 1S 0.10361 0.43069 0.00445 -0.00074 0.04230 34 1PX -0.01178 -0.09765 -0.00521 -0.00200 -0.02538 35 1PY -0.06499 -0.01107 0.27568 0.09952 0.01798 36 1PZ 0.00232 0.08042 0.01583 0.00367 0.01879 37 16 H 1S 0.05065 0.22986 0.00246 0.00021 0.03103 38 17 H 1S 0.04583 0.23083 0.00302 -0.00141 0.02124 39 18 O 1S -0.07805 -0.37951 0.10184 0.04950 0.04208 40 1PX 0.00340 -0.08698 -0.28113 -0.11614 -0.03463 41 1PY 0.00315 -0.17045 -0.08135 -0.02657 0.02868 42 1PZ 0.01553 0.05883 0.23907 0.06618 0.05376 43 19 O 1S 0.09746 -0.36847 -0.11810 -0.04276 0.03265 44 1PX -0.10360 -0.09378 0.28462 0.11272 0.00437 45 1PY 0.03432 0.16412 -0.04337 -0.01972 -0.04127 46 1PZ 0.06406 0.08097 -0.24973 -0.06982 0.01436 47 20 C 1S 0.00545 0.26254 -0.33067 -0.09247 -0.05966 48 1PX 0.05941 0.11523 0.03131 0.02653 0.06936 49 1PY 0.07210 -0.20726 -0.23388 -0.05910 0.06803 50 1PZ 0.00968 -0.12438 0.02255 -0.01446 0.03718 51 21 H 1S 0.03900 0.10677 -0.24892 -0.05142 0.00025 52 22 C 1S -0.15446 0.26094 0.34351 0.09008 -0.02394 53 1PX -0.03892 0.11450 -0.02302 -0.02206 0.05741 54 1PY 0.04161 0.22268 -0.22301 -0.06407 -0.09483 55 1PZ 0.00537 -0.09956 -0.04890 0.00387 0.02230 56 23 H 1S -0.09923 0.10505 0.25415 0.05314 0.03064 11 12 13 14 15 O O O O O Eigenvalues -- -0.65776 -0.64646 -0.62457 -0.59957 -0.57209 1 1 C 1S -0.01794 0.03716 -0.02635 0.23004 0.00739 2 1PX -0.07055 0.07405 -0.19437 0.13558 0.03819 3 1PY 0.05751 -0.02790 0.17760 -0.12412 0.07447 4 1PZ 0.11853 -0.16933 0.16426 -0.10967 0.06095 5 2 C 1S -0.01013 0.02143 -0.04562 -0.23034 0.03081 6 1PX -0.06608 0.06636 -0.18937 -0.12158 0.06296 7 1PY -0.06669 0.03568 -0.21390 -0.13728 -0.06084 8 1PZ 0.11302 -0.16103 0.15362 0.09752 0.02828 9 3 C 1S 0.02646 -0.00757 -0.04746 0.22193 -0.01022 10 1PX 0.02396 -0.12476 -0.02907 -0.14223 -0.00354 11 1PY -0.13328 0.12223 -0.28465 0.17119 -0.03308 12 1PZ 0.03467 -0.05726 -0.02737 0.00380 0.07293 13 4 C 1S 0.02677 -0.02259 -0.06377 -0.21917 0.02802 14 1PX 0.01146 -0.10157 -0.03282 0.13388 -0.00382 15 1PY 0.12294 -0.11849 0.29746 0.17663 0.01682 16 1PZ 0.04401 -0.06826 -0.00185 0.01138 0.08519 17 5 H 1S -0.10284 0.12722 -0.21112 0.25572 -0.03357 18 6 H 1S -0.09698 0.11139 -0.22893 -0.25208 0.00410 19 7 H 1S -0.08119 0.09114 -0.20086 0.24449 -0.02673 20 8 H 1S -0.07451 0.08010 -0.21806 -0.24363 -0.00332 21 9 C 1S -0.03652 -0.01911 -0.01014 0.16976 -0.01838 22 1PX 0.01272 -0.22988 -0.02256 -0.00356 0.02502 23 1PY 0.03570 -0.07245 0.14831 -0.06946 -0.01109 24 1PZ -0.12664 0.03016 -0.13747 0.17355 -0.09992 25 10 H 1S -0.04987 0.17167 -0.04142 0.12443 -0.03492 26 11 H 1S -0.07589 -0.07217 -0.11360 0.17468 -0.04285 27 12 C 1S -0.03776 -0.03341 -0.02299 -0.16597 0.00100 28 1PX 0.01369 -0.23489 -0.01612 0.00258 0.01111 29 1PY -0.02579 0.05304 -0.14208 -0.05980 0.02631 30 1PZ -0.13170 0.02664 -0.15920 -0.17456 -0.06746 31 13 H 1S -0.07536 -0.08988 -0.12279 -0.17006 -0.02095 32 14 H 1S -0.05403 0.16207 -0.05419 -0.12818 -0.01146 33 15 C 1S -0.09890 0.02020 0.03030 0.00203 0.14218 34 1PX 0.32266 0.21916 -0.05239 -0.01628 -0.31266 35 1PY 0.00683 -0.01560 -0.01695 0.15834 0.01918 36 1PZ -0.05163 0.41530 0.23226 -0.01669 0.15658 37 16 H 1S -0.24117 -0.20311 0.00563 0.01521 0.25576 38 17 H 1S -0.06893 0.30956 0.16513 -0.01752 0.15910 39 18 O 1S -0.14307 -0.00005 0.12524 -0.03599 -0.15722 40 1PX 0.11531 0.23268 0.02327 -0.12974 0.29081 41 1PY -0.27506 0.05890 0.20566 -0.06051 0.00616 42 1PZ 0.08578 0.22394 0.11254 0.10095 -0.27218 43 19 O 1S -0.14433 0.00112 0.12561 0.01708 -0.14651 44 1PX 0.11047 0.23921 0.01986 0.12554 0.34237 45 1PY 0.27144 -0.07820 -0.21977 -0.02366 0.01477 46 1PZ 0.11286 0.21133 0.10133 -0.13490 -0.31052 47 20 C 1S -0.07153 0.01649 0.04176 0.03621 -0.00001 48 1PX -0.04745 0.09366 0.13676 0.10240 -0.23683 49 1PY -0.26727 0.06109 0.09459 0.03518 0.18179 50 1PZ 0.23989 0.13869 -0.02250 -0.04737 0.18277 51 21 H 1S -0.26769 -0.00154 0.08797 0.07876 -0.03526 52 22 C 1S -0.07113 0.01672 0.03935 -0.04475 -0.04255 53 1PX -0.05772 0.09321 0.14685 -0.11547 -0.27122 54 1PY 0.24085 -0.07577 -0.09246 0.02206 -0.17889 55 1PZ 0.26351 0.12623 -0.04067 0.06901 0.21895 56 23 H 1S -0.26555 0.00899 0.09901 -0.09579 -0.10773 16 17 18 19 20 O O O O O Eigenvalues -- -0.57099 -0.55803 -0.52420 -0.50350 -0.50064 1 1 C 1S -0.05358 0.00370 -0.00648 0.02129 0.01493 2 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0.17548 -0.04076 -0.00801 0.31418 10 1PX -0.01088 -0.10417 -0.20841 0.00909 0.18846 11 1PY -0.04743 -0.14991 0.15621 0.01057 -0.19093 12 1PZ 0.03927 0.30673 0.20779 0.00057 -0.12112 13 4 C 1S 0.01793 -0.17516 0.00565 -0.01216 0.30320 14 1PX 0.00318 0.12759 0.18254 0.00051 0.17185 15 1PY 0.02728 -0.11735 0.15591 -0.02257 0.23300 16 1PZ -0.00592 -0.33354 -0.18889 0.00494 -0.10312 17 5 H 1S 0.00732 -0.11389 0.07930 -0.00851 -0.13397 18 6 H 1S 0.02146 0.09660 -0.07367 -0.00147 -0.13984 19 7 H 1S 0.00904 -0.00366 -0.16705 -0.00213 -0.03569 20 8 H 1S 0.01148 0.00222 0.16614 -0.01237 -0.00478 21 9 C 1S -0.03657 0.27630 -0.02769 0.01976 -0.06540 22 1PX 0.09612 0.10317 0.06686 -0.05131 0.13494 23 1PY 0.04510 0.17450 -0.14765 -0.00381 0.01356 24 1PZ 0.00754 -0.40729 -0.09760 -0.01552 0.14932 25 10 H 1S 0.10359 0.05519 0.06280 -0.05518 0.17797 26 11 H 1S -0.03813 0.07019 -0.01178 0.03419 -0.15492 27 12 C 1S -0.07783 -0.26680 0.03628 0.01266 -0.05164 28 1PX 0.08537 -0.08993 -0.06253 -0.05108 0.14289 29 1PY -0.01977 0.14232 -0.15238 0.01492 -0.04063 30 1PZ 0.06113 0.41279 0.06522 -0.00916 0.13531 31 13 H 1S -0.04842 -0.07359 0.02593 0.03207 -0.15507 32 14 H 1S 0.09614 -0.04887 -0.07216 -0.05281 0.17754 33 15 C 1S -0.48673 0.03838 -0.00473 -0.11302 0.05381 34 1PX 0.20000 -0.01908 0.01391 0.48003 0.00344 35 1PY 0.02148 0.00077 0.01637 -0.01909 -0.00482 36 1PZ -0.33437 0.02207 0.01230 0.44797 0.08224 37 16 H 1S 0.40607 -0.03592 0.01870 0.61604 -0.00847 38 17 H 1S 0.59869 -0.04319 -0.00817 -0.38055 -0.12324 39 18 O 1S -0.03116 0.00288 0.00374 -0.00763 0.00229 40 1PX -0.04861 0.01190 0.01281 -0.06831 -0.00184 41 1PY 0.00299 -0.00524 0.00176 0.00207 -0.00355 42 1PZ 0.05692 -0.00243 -0.01207 -0.04567 -0.00057 43 19 O 1S -0.03151 0.00238 -0.00373 -0.00717 0.00281 44 1PX -0.05063 -0.00193 -0.01598 -0.06433 -0.00165 45 1PY -0.01031 -0.00382 0.00104 -0.00031 0.00486 46 1PZ 0.05672 -0.00755 0.00806 -0.04710 -0.00371 47 20 C 1S 0.00307 -0.02685 0.00094 0.00227 0.03019 48 1PX -0.04802 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0.11678 0.12426 11 1PY 0.05605 -0.10480 -0.01036 0.04544 -0.31986 12 1PZ -0.00016 -0.01683 -0.02887 -0.11925 -0.02246 13 4 C 1S -0.17401 -0.00308 -0.06581 -0.33311 -0.18762 14 1PX -0.11528 0.00760 -0.02120 -0.13462 0.09728 15 1PY -0.06405 0.08922 0.05014 -0.03308 0.30841 16 1PZ 0.00358 -0.01904 0.02527 0.13356 0.02063 17 5 H 1S 0.11854 0.04360 -0.00489 -0.19789 0.22287 18 6 H 1S 0.11611 0.02830 0.02797 0.17427 0.23272 19 7 H 1S 0.06326 0.11683 -0.02552 -0.28833 0.40799 20 8 H 1S 0.06194 0.07769 0.08317 0.23212 0.42551 21 9 C 1S 0.05830 -0.02025 -0.00506 0.09968 -0.12375 22 1PX 0.38258 0.05638 -0.00870 -0.08598 -0.07126 23 1PY -0.02825 0.00825 -0.01727 -0.02253 0.04394 24 1PZ 0.06268 0.02163 0.00238 -0.06331 -0.10727 25 10 H 1S 0.30723 0.06718 -0.01697 -0.15646 0.05543 26 11 H 1S -0.35501 -0.03491 0.00215 0.01916 0.19837 27 12 C 1S 0.06405 -0.02012 -0.00835 -0.07591 -0.13425 28 1PX 0.38401 0.04176 0.02200 0.08950 -0.01748 29 1PY 0.04038 0.00844 -0.01705 -0.01606 -0.03785 30 1PZ 0.04032 0.01314 0.00830 0.06552 -0.07896 31 13 H 1S -0.35512 -0.02546 -0.00909 -0.04154 0.15083 32 14 H 1S 0.30629 0.04516 0.03412 0.13576 0.10709 33 15 C 1S 0.04568 0.07302 0.02603 -0.00076 0.00095 34 1PX 0.00408 0.02329 0.01112 0.00082 -0.01146 35 1PY -0.00671 0.02162 -0.05395 0.01120 -0.00262 36 1PZ 0.09203 -0.00194 -0.00880 -0.00261 0.02536 37 16 H 1S -0.00022 -0.02295 -0.00791 0.00040 -0.00361 38 17 H 1S -0.13084 -0.04732 -0.01198 0.00401 -0.03051 39 18 O 1S 0.00391 -0.01039 0.02140 -0.00471 0.00090 40 1PX -0.01092 0.04777 0.02770 0.00483 -0.01497 41 1PY -0.01340 0.06465 -0.03119 0.01203 -0.01413 42 1PZ -0.00977 -0.06752 0.00119 -0.00224 0.00552 43 19 O 1S 0.00248 0.00705 -0.02436 0.00439 0.00120 44 1PX -0.01156 0.05447 0.01513 -0.00311 -0.01433 45 1PY 0.01109 -0.02187 -0.06714 0.00931 0.01257 46 1PZ -0.01069 -0.04876 -0.04973 0.00402 0.00608 47 20 C 1S 0.03703 -0.32840 -0.00237 -0.02782 0.05733 48 1PX 0.01451 -0.05536 0.06295 -0.03600 0.00794 49 1PY 0.04002 -0.38474 0.22766 -0.06427 0.06347 50 1PZ -0.02906 0.27928 -0.20963 0.03360 -0.03784 51 21 H 1S -0.07828 0.64720 -0.27132 0.08669 -0.10728 52 22 C 1S 0.02983 -0.22665 -0.22100 0.02297 0.05576 53 1PX 0.01321 -0.02011 -0.11825 0.03572 0.01416 54 1PY -0.01999 0.13684 0.40462 -0.05488 -0.05643 55 1PZ -0.01224 0.05750 0.37191 -0.03499 -0.03988 56 23 H 1S -0.05018 0.28207 0.64519 -0.07766 -0.10364 51 52 53 54 55 V V V V V Eigenvalues -- 0.22345 0.23072 0.23461 0.23713 0.23927 1 1 C 1S -0.03843 -0.24285 0.29252 -0.02277 -0.04022 2 1PX -0.00068 -0.11834 0.14113 0.15408 0.20638 3 1PY 0.08826 0.15334 0.13557 -0.01521 -0.26945 4 1PZ -0.01626 0.14564 -0.17107 -0.15347 -0.26128 5 2 C 1S 0.04925 -0.16619 -0.32575 0.03116 0.13280 6 1PX -0.00471 -0.05725 -0.16863 -0.15357 -0.17810 7 1PY 0.09005 -0.19972 0.08007 -0.03084 -0.22499 8 1PZ 0.02129 0.06990 0.20081 0.14587 0.20831 9 3 C 1S -0.08014 0.21156 -0.15737 -0.08935 -0.01219 10 1PX -0.08423 0.01988 0.05400 -0.08912 -0.11007 11 1PY -0.03315 0.23140 -0.17837 0.04099 0.30540 12 1PZ 0.00118 -0.02193 -0.04573 0.09522 0.02176 13 4 C 1S 0.10791 0.15321 0.20532 0.10048 -0.00419 14 1PX 0.07258 0.03168 -0.05212 0.07513 0.03838 15 1PY -0.06881 -0.17116 -0.23683 0.04614 0.32439 16 1PZ -0.00402 -0.04950 0.03357 -0.07455 0.08903 17 5 H 1S 0.05827 0.37616 -0.31771 -0.15120 -0.31910 18 6 H 1S -0.06964 0.27954 0.37896 0.14137 0.20495 19 7 H 1S 0.07405 -0.33813 0.24985 0.00674 -0.24293 20 8 H 1S -0.13024 -0.25638 -0.32878 -0.02075 0.26740 21 9 C 1S -0.06654 -0.17516 -0.12260 0.31927 -0.27727 22 1PX -0.42658 0.03295 0.05657 -0.12000 -0.02955 23 1PY 0.01268 0.10902 0.12257 -0.05820 -0.00783 24 1PZ -0.14406 -0.10179 -0.00310 0.20106 -0.02943 25 10 H 1S -0.28265 0.19313 0.16377 -0.34984 0.15193 26 11 H 1S 0.39733 0.17072 0.07967 -0.25935 0.19449 27 12 C 1S 0.07272 -0.17778 0.04658 -0.37079 0.12672 28 1PX 0.43841 0.02257 -0.04622 0.12796 0.06093 29 1PY 0.01963 -0.12268 0.07243 -0.06578 -0.09411 30 1PZ 0.13920 -0.09959 -0.01898 -0.22641 -0.01638 31 13 H 1S -0.41243 0.17824 -0.01439 0.29721 -0.08241 32 14 H 1S 0.28224 0.19086 -0.08441 0.40376 -0.00993 33 15 C 1S 0.00093 0.02458 0.00399 0.00308 0.00647 34 1PX 0.00098 -0.00714 -0.00164 -0.00096 -0.00298 35 1PY -0.00707 -0.00026 -0.00111 -0.01228 0.00349 36 1PZ -0.00067 0.02423 0.00476 0.00340 0.00897 37 16 H 1S 0.00013 -0.01264 -0.00217 -0.00145 -0.00338 38 17 H 1S -0.00040 -0.05121 -0.00957 -0.00783 -0.01672 39 18 O 1S -0.00012 0.00103 0.00109 0.00126 0.00043 40 1PX -0.00154 0.00261 -0.00137 -0.00698 0.00070 41 1PY -0.00271 0.00229 -0.00289 -0.00699 0.00205 42 1PZ -0.00447 -0.00919 -0.00012 -0.01340 -0.00164 43 19 O 1S 0.00005 0.00146 -0.00067 -0.00070 0.00095 44 1PX 0.00385 0.00130 0.00122 0.00693 -0.00190 45 1PY -0.00475 0.00100 -0.00185 -0.00706 0.00525 46 1PZ 0.00292 -0.00987 -0.00373 0.01004 -0.00573 47 20 C 1S -0.00805 -0.01435 0.00506 -0.00542 0.00166 48 1PX -0.00214 -0.00525 0.01339 0.01321 0.00142 49 1PY -0.00583 -0.01702 0.02041 0.00359 -0.01361 50 1PZ 0.00103 0.00220 -0.00322 -0.00328 0.00670 51 21 H 1S 0.00673 0.02439 -0.02602 -0.00276 0.01147 52 22 C 1S -0.00185 -0.01335 -0.00853 0.00375 -0.00640 53 1PX -0.00038 -0.00023 -0.01408 -0.01144 0.00334 54 1PY 0.00366 0.00792 0.02211 0.00424 -0.00882 55 1PZ 0.00435 0.00029 0.00473 0.00305 -0.01020 56 23 H 1S 0.00968 0.01395 0.03005 0.00483 -0.00762 56 V Eigenvalues -- 0.23999 1 1 C 1S -0.22128 2 1PX 0.02951 3 1PY 0.11672 4 1PZ -0.00225 5 2 C 1S -0.20510 6 1PX -0.08483 7 1PY -0.22890 8 1PZ 0.13454 9 3 C 1S 0.01138 10 1PX 0.09195 11 1PY 0.07945 12 1PZ -0.17130 13 4 C 1S 0.04243 14 1PX 0.13813 15 1PY 0.07729 16 1PZ -0.16865 17 5 H 1S 0.17248 18 6 H 1S 0.34833 19 7 H 1S -0.05960 20 8 H 1S 0.03168 21 9 C 1S 0.27571 22 1PX -0.07462 23 1PY -0.19954 24 1PZ 0.08551 25 10 H 1S -0.29002 26 11 H 1S -0.21047 27 12 C 1S 0.33431 28 1PX -0.04969 29 1PY 0.16439 30 1PZ 0.08568 31 13 H 1S -0.24656 32 14 H 1S -0.29516 33 15 C 1S -0.02583 34 1PX 0.01250 35 1PY 0.00240 36 1PZ -0.03586 37 16 H 1S 0.01388 38 17 H 1S 0.06863 39 18 O 1S -0.00272 40 1PX 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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 1.67212 47 20 C 1S 0.00000 1.13293 48 1PX 0.00000 0.00000 0.90079 49 1PY 0.00000 0.00000 0.00000 0.98237 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.97387 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 0.82493 52 22 C 1S 0.00000 1.13156 53 1PX 0.00000 0.00000 0.90767 54 1PY 0.00000 0.00000 0.00000 0.97132 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.98477 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82173 Gross orbital populations: 1 1 1 C 1S 1.10264 2 1PX 1.02121 3 1PY 0.99990 4 1PZ 1.06579 5 2 C 1S 1.10357 6 1PX 1.02567 7 1PY 1.00850 8 1PZ 1.07571 9 3 C 1S 1.12207 10 1PX 0.94280 11 1PY 1.04426 12 1PZ 0.95982 13 4 C 1S 1.12186 14 1PX 0.95624 15 1PY 1.04585 16 1PZ 0.96912 17 5 H 1S 0.85877 18 6 H 1S 0.85704 19 7 H 1S 0.87064 20 8 H 1S 0.86978 21 9 C 1S 1.08514 22 1PX 1.13816 23 1PY 1.00184 24 1PZ 1.03085 25 10 H 1S 0.85747 26 11 H 1S 0.86242 27 12 C 1S 1.08642 28 1PX 1.14229 29 1PY 0.99790 30 1PZ 1.03399 31 13 H 1S 0.86201 32 14 H 1S 0.85764 33 15 C 1S 1.12627 34 1PX 0.96824 35 1PY 0.69078 36 1PZ 1.00611 37 16 H 1S 0.87174 38 17 H 1S 0.87614 39 18 O 1S 1.85764 40 1PX 1.48836 41 1PY 1.39052 42 1PZ 1.69478 43 19 O 1S 1.85642 44 1PX 1.48809 45 1PY 1.40343 46 1PZ 1.67212 47 20 C 1S 1.13293 48 1PX 0.90079 49 1PY 0.98237 50 1PZ 0.97387 51 21 H 1S 0.82493 52 22 C 1S 1.13156 53 1PX 0.90767 54 1PY 0.97132 55 1PZ 0.98477 56 23 H 1S 0.82173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.213453 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068953 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.093079 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857036 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 0.870645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869784 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255997 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857472 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862418 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260605 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 0.862012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857639 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871740 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876144 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.431289 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 6.420052 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.989973 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824931 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.995322 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.821733 Mulliken charges: 1 1 C -0.189542 2 C -0.213453 3 C -0.068953 4 C -0.093079 5 H 0.141227 6 H 0.142964 7 H 0.129355 8 H 0.130216 9 C -0.255997 10 H 0.142528 11 H 0.137582 12 C -0.260605 13 H 0.137988 14 H 0.142361 15 C 0.208591 16 H 0.128260 17 H 0.123856 18 O -0.431289 19 O -0.420052 20 C 0.010027 21 H 0.175069 22 C 0.004678 23 H 0.178267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048315 2 C -0.070488 3 C 0.060402 4 C 0.037137 9 C 0.024114 12 C 0.019744 15 C 0.460707 18 O -0.431289 19 O -0.420052 20 C 0.185096 22 C 0.182945 APT charges: 1 1 C -0.189542 2 C -0.213453 3 C -0.068953 4 C -0.093079 5 H 0.141227 6 H 0.142964 7 H 0.129355 8 H 0.130216 9 C -0.255997 10 H 0.142528 11 H 0.137582 12 C -0.260605 13 H 0.137988 14 H 0.142361 15 C 0.208591 16 H 0.128260 17 H 0.123856 18 O -0.431289 19 O -0.420052 20 C 0.010027 21 H 0.175069 22 C 0.004678 23 H 0.178267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048315 2 C -0.070488 3 C 0.060402 4 C 0.037137 9 C 0.024114 12 C 0.019744 15 C 0.460707 18 O -0.431289 19 O -0.420052 20 C 0.185096 22 C 0.182945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0781 Y= -0.0534 Z= 0.2317 Tot= 0.2503 N-N= 3.833270543631D+02 E-N=-6.903873897273D+02 KE=-3.754827800009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170054 -1.024506 2 O -1.083826 -1.115289 3 O -1.062111 -0.869324 4 O -0.971971 -0.974091 5 O -0.947835 -0.967734 6 O -0.943334 -0.979268 7 O -0.870992 -0.804250 8 O -0.805969 -0.745579 9 O -0.783489 -0.807645 10 O -0.764547 -0.793119 11 O -0.657759 -0.622111 12 O -0.646464 -0.619298 13 O -0.624568 -0.617683 14 O -0.599575 -0.643039 15 O -0.572094 -0.473175 16 O -0.570987 -0.539588 17 O -0.558032 -0.580561 18 O -0.524205 -0.499438 19 O -0.503497 -0.521396 20 O -0.500638 -0.471394 21 O -0.492294 -0.516292 22 O -0.490005 -0.351032 23 O -0.474422 -0.404861 24 O -0.463322 -0.466757 25 O -0.433185 -0.424538 26 O -0.424183 -0.436525 27 O -0.422518 -0.442253 28 O -0.392693 -0.386066 29 O -0.311352 -0.357841 30 O -0.298681 -0.319486 31 V 0.007311 -0.290944 32 V 0.018609 -0.291325 33 V 0.058810 -0.187827 34 V 0.078858 -0.152359 35 V 0.086521 -0.258726 36 V 0.109534 -0.133792 37 V 0.150547 -0.219150 38 V 0.153227 -0.228994 39 V 0.158802 -0.148371 40 V 0.165867 -0.165000 41 V 0.177729 -0.273193 42 V 0.179327 -0.222308 43 V 0.184614 -0.186381 44 V 0.185127 -0.245953 45 V 0.194108 -0.229395 46 V 0.202643 -0.265703 47 V 0.207317 -0.258936 48 V 0.208769 -0.244611 49 V 0.213952 -0.269519 50 V 0.217980 -0.266535 51 V 0.223452 -0.252263 52 V 0.230718 -0.263769 53 V 0.234613 -0.250537 54 V 0.237126 -0.260194 55 V 0.239266 -0.217663 56 V 0.239995 -0.246970 Total kinetic energy from orbitals=-3.754827800009D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.171 1.605 83.821 -9.843 0.838 46.345 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013854 0.000013647 -0.000012092 2 6 0.000012879 -0.000011069 -0.000013473 3 6 -0.000012357 0.000010936 0.000012072 4 6 -0.000789862 0.000293741 -0.000463061 5 1 -0.000000055 0.000000133 -0.000000561 6 1 0.000000787 0.000000120 -0.000000021 7 1 0.000001519 -0.000000143 0.000001946 8 1 0.000000252 -0.000000205 0.000000732 9 6 0.000001727 -0.000001473 0.000000075 10 1 -0.000000190 -0.000000299 0.000000358 11 1 0.000000430 -0.000000329 -0.000000316 12 6 -0.000000108 0.000000794 -0.000001664 13 1 -0.000001156 0.000000136 0.000000991 14 1 -0.000001063 0.000002827 -0.000002873 15 6 -0.000000301 -0.000000293 0.000001312 16 1 0.000000237 -0.000000044 -0.000000336 17 1 -0.000000273 -0.000001523 -0.000000814 18 8 0.000000030 -0.000001954 -0.000003541 19 8 -0.000002440 -0.000000517 0.000003354 20 6 -0.000001092 0.000020671 0.000005786 21 1 0.000002332 -0.000001760 0.000002733 22 6 0.000775506 -0.000322258 0.000470427 23 1 -0.000000657 -0.000001141 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789862 RMS 0.000163881 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: 1 4 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 2.069005 -0.633163 -0.710337 2 6 0 2.021172 0.759599 -0.658783 3 6 0 1.040373 1.347720 0.159017 4 6 0 1.155204 -1.351371 0.068560 5 1 0 2.686646 -1.137267 -1.447915 6 1 0 2.604579 1.361428 -1.347386 7 1 0 0.879353 2.426419 0.126449 8 1 0 1.034465 -2.424033 -0.071528 9 6 0 0.741861 -0.835251 1.421387 10 1 0 -0.247219 -1.258208 1.692767 11 1 0 1.453335 -1.223157 2.179301 12 6 0 0.707085 0.704245 1.484507 13 1 0 1.435843 1.062502 2.240227 14 1 0 -0.285195 1.057346 1.830316 15 6 0 -2.340985 -0.045075 0.377444 16 1 0 -3.383280 -0.042178 0.031392 17 1 0 -2.197323 -0.101513 1.464191 18 8 0 -1.694268 1.153595 -0.119923 19 8 0 -1.662804 -1.172364 -0.240506 20 6 0 -0.596887 0.751299 -0.924961 21 1 0 -0.405618 1.484447 -1.691253 22 6 0 -0.595012 -0.662429 -1.005694 23 1 0 -0.326730 -1.331467 -1.800281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394536 0.000000 3 C 2.395361 1.405934 0.000000 4 C 1.399120 2.394811 2.703046 0.000000 5 H 1.086105 2.159556 3.386385 2.165838 0.000000 6 H 2.161264 1.084775 2.171677 3.385981 2.502062 7 H 3.387701 2.167632 1.091137 3.788290 4.294739 8 H 2.164616 3.384371 3.778796 1.088488 2.505975 9 C 2.519205 2.916726 2.539300 1.505779 3.479411 10 H 3.395656 3.840173 3.286509 2.147910 4.299544 11 H 3.012831 3.508345 3.295678 2.135544 3.832119 12 C 2.908750 2.514674 1.510651 2.535995 3.988600 13 H 3.461503 2.972982 2.137564 3.259091 4.472794 14 H 3.854217 3.406405 2.152832 3.313676 4.939126 15 C 4.580079 4.555182 3.663491 3.745017 5.459111 16 H 5.534151 5.507022 4.638622 4.723685 6.342836 17 H 4.817963 4.800441 3.779739 3.840490 5.779819 18 O 4.207530 3.774930 2.755676 3.798667 5.118986 19 O 3.799720 4.180803 3.717204 2.840552 4.514065 20 C 3.011607 2.631568 2.052156 2.911723 3.823840 21 H 3.401503 2.735089 2.352251 3.684423 4.061366 22 C 2.680499 2.997820 2.841080 2.166084 3.345192 23 H 2.723078 3.344879 3.589688 2.385182 3.040117 6 7 8 9 10 6 H 0.000000 7 H 2.506552 0.000000 8 H 4.292177 4.856968 0.000000 9 C 3.995150 3.512016 2.199691 0.000000 10 H 4.923187 4.159206 2.472771 1.109422 0.000000 11 H 4.521390 4.226471 2.585302 1.109550 1.769132 12 C 3.471599 2.199973 3.509208 1.541181 2.192096 13 H 3.785006 2.576433 4.202528 2.180270 2.918579 14 H 4.305932 2.476630 4.180731 2.191801 2.319947 15 C 5.423273 4.067168 4.153875 3.349347 2.754200 16 H 6.302824 4.926769 5.019990 4.424685 3.751503 17 H 5.753557 4.200706 4.265792 3.029687 2.278836 18 O 4.475483 2.881719 4.499749 3.502265 3.346130 19 O 5.084864 4.421364 2.978336 2.942438 2.397664 20 C 3.286348 2.467949 3.670476 3.132848 3.318567 21 H 3.032271 2.417127 4.469179 4.047991 4.358765 22 C 3.801333 3.605063 2.575094 2.776295 2.785248 23 H 4.006166 4.391883 2.456652 3.430344 3.494721 11 12 13 14 15 11 H 0.000000 12 C 2.180483 0.000000 13 H 2.286538 1.109301 0.000000 14 H 2.888766 1.108550 1.769187 0.000000 15 C 4.362502 3.328332 4.354436 2.748171 0.000000 16 H 5.422275 4.404517 5.415091 3.747428 1.098244 17 H 3.885456 3.014173 3.893206 2.265664 1.097653 18 O 4.565390 2.922773 3.921250 2.407941 1.449974 19 O 3.945677 3.480475 4.555247 3.340317 1.453469 20 C 4.211690 2.740090 3.774553 2.789689 2.317833 21 H 5.076220 3.454312 4.361829 3.549417 3.219408 22 C 3.828098 3.124797 4.199495 3.331151 2.311411 23 H 4.360899 4.000341 5.016319 4.346193 3.233344 16 17 18 19 20 16 H 0.000000 17 H 1.860895 0.000000 18 O 2.074977 2.082733 0.000000 19 O 2.076364 2.082889 2.329295 0.000000 20 C 3.050935 2.999455 1.419216 2.303289 0.000000 21 H 3.763583 3.960088 2.058922 3.277778 1.077633 22 C 3.038865 2.997059 2.300195 1.409158 1.416033 23 H 3.789431 3.958369 3.296861 2.059929 2.275321 21 22 23 21 H 0.000000 22 C 2.261623 0.000000 23 H 2.819128 1.072826 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): 1.9040137 1.1001451 1.0251287 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 383.4832620374 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 4.257084 0.810870 -1.337996 Rot= 1.000000 -0.000003 0.000001 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) = -0.670635519560E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.19D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=8.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=2.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.54D-05 Max=4.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.43D-06 Max=7.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.50D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.75D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.74D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=2.66D-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 0.002290891 0.005382294 -0.002527855 2 6 0.002569593 -0.004973842 -0.002987495 3 6 -0.015619864 -0.002947894 -0.005729537 4 6 -0.015082984 0.002747543 -0.005091719 5 1 0.000583289 -0.000173858 0.000644336 6 1 0.000567095 0.000175463 0.000682877 7 1 0.000151126 -0.000061687 0.000018061 8 1 -0.000014320 0.000086731 -0.000073741 9 6 0.000567464 -0.000110666 0.000794260 10 1 0.000049514 0.000032715 0.000218868 11 1 0.000122278 -0.000035959 -0.000097206 12 6 0.000542767 0.000140892 0.000682723 13 1 0.000134205 0.000066830 -0.000152097 14 1 0.000068760 -0.000043988 0.000225598 15 6 0.000799842 0.000106721 -0.000457100 16 1 0.000077888 0.000005987 -0.000054894 17 1 0.000012671 -0.000011502 -0.000028678 18 8 0.000024532 -0.000375959 -0.000557550 19 8 0.000196186 0.000502363 -0.000753077 20 6 0.012359482 0.007462527 0.008933441 21 1 -0.001210382 -0.000785342 -0.000809061 22 6 0.012056956 -0.007915221 0.008004956 23 1 -0.001246988 0.000725852 -0.000885107 ------------------------------------------------------------------- Cartesian Forces: Max 0.015619864 RMS 0.004168636 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 = 0.000014098 at pt 46 Maximum DWI gradient std dev = 0.022709109 at pt 32 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071439 -0.627209 -0.713072 2 6 0 2.023985 0.754111 -0.662017 3 6 0 1.023380 1.344503 0.152716 4 6 0 1.138437 -1.348226 0.062742 5 1 0 2.694880 -1.140012 -1.439600 6 1 0 2.612548 1.364195 -1.338687 7 1 0 0.881718 2.426416 0.126997 8 1 0 1.034266 -2.423216 -0.072475 9 6 0 0.742485 -0.835355 1.422264 10 1 0 -0.246754 -1.257671 1.695851 11 1 0 1.454979 -1.223737 2.177964 12 6 0 0.707741 0.704408 1.485309 13 1 0 1.437487 1.063353 2.238587 14 1 0 -0.284497 1.056698 1.833232 15 6 0 -2.340088 -0.044994 0.376917 16 1 0 -3.382342 -0.042149 0.030630 17 1 0 -2.197202 -0.101606 1.463832 18 8 0 -1.694291 1.153267 -0.120404 19 8 0 -1.662692 -1.171984 -0.241092 20 6 0 -0.583414 0.759138 -0.915013 21 1 0 -0.421070 1.476482 -1.704571 22 6 0 -0.581631 -0.670917 -0.996517 23 1 0 -0.342718 -1.323910 -1.814619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.394924 1.419001 0.000000 4 C 1.411469 2.393594 2.696687 0.000000 5 H 1.086044 2.154632 3.391489 2.173224 0.000000 6 H 2.156359 1.084662 2.179479 3.390315 2.507592 7 H 3.383161 2.173458 1.091451 3.783907 4.296649 8 H 2.170652 3.379721 3.774458 1.088457 2.504652 9 C 2.523708 2.917683 2.538195 1.506026 3.477776 10 H 3.402118 3.842273 3.281130 2.143362 4.300943 11 H 3.015618 3.507299 3.299055 2.142396 3.825067 12 C 2.909597 2.519123 1.511672 2.534266 3.988196 13 H 3.460084 2.975419 2.145084 3.261817 4.468212 14 H 3.856117 3.412758 2.148838 3.308026 4.941018 15 C 4.581333 4.556653 3.646078 3.727902 5.463488 16 H 5.535261 5.508372 4.620400 4.705775 6.348190 17 H 4.820421 4.803114 3.765953 3.826696 5.782791 18 O 4.207383 3.778657 2.738047 3.783565 5.124865 19 O 3.803061 4.180742 3.701725 2.823066 4.519500 20 C 3.001830 2.619649 2.016056 2.891670 3.824811 21 H 3.408986 2.754457 2.356559 3.678918 4.077426 22 C 2.668526 2.988617 2.821119 2.130590 3.339447 23 H 2.743529 3.353796 3.585674 2.391421 3.066181 6 7 8 9 10 6 H 0.000000 7 H 2.504459 0.000000 8 H 4.294036 4.856129 0.000000 9 C 3.994747 3.512301 2.200155 0.000000 10 H 4.925262 4.160198 2.475174 1.109862 0.000000 11 H 4.517100 4.225957 2.584613 1.108860 1.769033 12 C 3.469663 2.200134 3.509322 1.541445 2.192064 13 H 3.777322 2.574031 4.202352 2.180483 2.918627 14 H 4.306796 2.479400 4.180987 2.191678 2.318750 15 C 5.427496 4.068213 4.152608 3.349579 2.755398 16 H 6.308053 4.928013 5.018620 4.424932 3.752649 17 H 5.756421 4.202115 4.265267 3.030161 2.279159 18 O 4.480800 2.884084 4.498728 3.503188 3.347652 19 O 5.090637 4.422442 2.977851 2.943629 2.400827 20 C 3.280208 2.451981 3.667988 3.124625 3.316243 21 H 3.057665 2.440138 4.470949 4.059009 4.366790 22 C 3.802833 3.605155 2.556469 2.762396 2.775837 23 H 4.023185 4.397051 2.477826 3.448733 3.512406 11 12 13 14 15 11 H 0.000000 12 C 2.180798 0.000000 13 H 2.287961 1.108513 0.000000 14 H 2.888771 1.108916 1.769064 0.000000 15 C 4.362996 3.328573 4.354805 2.749551 0.000000 16 H 5.422810 4.404795 5.415531 3.748798 1.098279 17 H 3.886848 3.014765 3.894655 2.266399 1.097728 18 O 4.566240 2.923961 3.921857 2.411128 1.449211 19 O 3.946439 3.481416 4.555947 3.342045 1.452896 20 C 4.201588 2.726100 3.757896 2.780421 2.324137 21 H 5.087713 3.470684 4.378745 3.565238 3.214049 22 C 3.811919 3.116643 4.189324 3.328727 2.317384 23 H 4.379779 4.013360 5.029576 4.356317 3.229232 16 17 18 19 20 16 H 0.000000 17 H 1.860689 0.000000 18 O 2.073969 2.082650 0.000000 19 O 2.075466 2.082829 2.328595 0.000000 20 C 3.061095 3.000683 1.421545 2.312626 0.000000 21 H 3.753172 3.960276 2.057947 3.270744 1.079046 22 C 3.048666 2.997916 2.309379 1.410825 1.432376 23 H 3.779837 3.959972 3.291431 2.059465 2.281735 21 22 23 21 H 0.000000 22 C 2.266813 0.000000 23 H 2.803649 1.073671 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): 1.9069777 1.1029765 1.0274456 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 383.6082002346 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= -0.000086 0.000007 -0.000105 Rot= 1.000000 -0.000007 0.000009 0.000004 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) = -0.106778761132E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.42D-04 Max=7.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.18D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.06D-06 Max=7.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.39D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.69D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=8.83D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.47D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=1.95D-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 0.004134192 0.009314246 -0.004724344 2 6 0.004571564 -0.008504891 -0.005495759 3 6 -0.030611230 -0.006059196 -0.012007078 4 6 -0.029258845 0.005575677 -0.010447287 5 1 0.001251891 -0.000413600 0.001343737 6 1 0.001204213 0.000416164 0.001398494 7 1 0.000319667 -0.000088795 0.000047923 8 1 -0.000042327 0.000167955 -0.000156445 9 6 0.001075989 -0.000171545 0.001593098 10 1 0.000087163 0.000095231 0.000504453 11 1 0.000273071 -0.000102761 -0.000240312 12 6 0.001070606 0.000258773 0.001367120 13 1 0.000284232 0.000162113 -0.000318176 14 1 0.000124290 -0.000119085 0.000497400 15 6 0.001722128 0.000147802 -0.001011876 16 1 0.000153843 0.000010098 -0.000122731 17 1 0.000019462 -0.000014952 -0.000055308 18 8 0.000069890 -0.000786481 -0.001198185 19 8 0.000325018 0.000961380 -0.001451611 20 6 0.024493692 0.013790114 0.018069033 21 1 -0.002287235 -0.001408279 -0.001736019 22 6 0.023450072 -0.014596994 0.016049858 23 1 -0.002431343 0.001367027 -0.001905986 ------------------------------------------------------------------- Cartesian Forces: Max 0.030611230 RMS 0.008117711 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 = 0.000015176 at pt 13 Maximum DWI gradient std dev = 0.010897145 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073733 -0.622123 -0.715694 2 6 0 2.026488 0.749483 -0.665062 3 6 0 1.006122 1.341081 0.145863 4 6 0 1.121836 -1.345046 0.056721 5 1 0 2.703641 -1.143022 -1.430503 6 1 0 2.620898 1.367235 -1.329230 7 1 0 0.883745 2.426059 0.127341 8 1 0 1.033887 -2.422250 -0.073512 9 6 0 0.743089 -0.835439 1.423144 10 1 0 -0.246166 -1.257001 1.699379 11 1 0 1.456931 -1.224499 2.176194 12 6 0 0.708334 0.704543 1.486042 13 1 0 1.439496 1.064541 2.236279 14 1 0 -0.283645 1.055861 1.836683 15 6 0 -2.339085 -0.044921 0.376330 16 1 0 -3.381290 -0.042067 0.029753 17 1 0 -2.197087 -0.101699 1.463449 18 8 0 -1.694242 1.152928 -0.120919 19 8 0 -1.662558 -1.171573 -0.241698 20 6 0 -0.569641 0.766759 -0.904717 21 1 0 -0.435820 1.467639 -1.716674 22 6 0 -0.568338 -0.679041 -0.987298 23 1 0 -0.358623 -1.315152 -1.828089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373352 0.000000 3 C 2.395046 1.431341 0.000000 4 C 1.423148 2.392993 2.690096 0.000000 5 H 1.085851 2.150816 3.396656 2.180541 0.000000 6 H 2.152524 1.084463 2.187256 3.394778 2.513661 7 H 3.379081 2.178227 1.092014 3.779273 4.298516 8 H 2.175807 3.375660 3.769823 1.088607 2.503184 9 C 2.527992 2.918852 2.537296 1.506739 3.475871 10 H 3.408456 3.844673 3.275922 2.139510 4.302384 11 H 3.017668 3.506243 3.302677 2.149183 3.816961 12 C 2.910669 2.523252 1.513254 2.532737 3.987603 13 H 3.458502 2.976844 2.152702 3.264581 4.462812 14 H 3.858430 3.418963 2.145628 3.302726 4.943022 15 C 4.582427 4.557830 3.628296 3.710856 5.468049 16 H 5.536192 5.509390 4.601735 4.687923 6.353805 17 H 4.822800 4.805586 3.752092 3.813141 5.785883 18 O 4.207398 3.781891 2.720026 3.768518 5.131060 19 O 3.806105 4.180760 3.685850 2.805708 4.525237 20 C 2.992014 2.607225 1.979039 2.871442 3.825976 21 H 3.415688 2.772111 2.358868 3.671842 4.093124 22 C 2.656604 2.979537 2.800691 2.095287 3.334300 23 H 2.762982 3.362158 3.579748 2.396907 3.092761 6 7 8 9 10 6 H 0.000000 7 H 2.502081 0.000000 8 H 4.296002 4.854790 0.000000 9 C 3.994184 3.512301 2.200572 0.000000 10 H 4.927386 4.160881 2.477798 1.110245 0.000000 11 H 4.512195 4.225271 2.583554 1.108162 1.768883 12 C 3.467393 2.200103 3.509278 1.541657 2.191857 13 H 3.768314 2.571033 4.202067 2.180847 2.918779 14 H 4.307706 2.482356 4.181148 2.191395 2.317237 15 C 5.431810 4.068707 4.151023 3.349707 2.756793 16 H 6.313416 4.928660 5.016944 4.425096 3.754027 17 H 5.759323 4.203126 4.264552 3.030616 2.279579 18 O 4.486243 2.885916 4.497426 3.504043 3.349353 19 O 5.096692 4.422986 2.977129 2.944796 2.404422 20 C 3.274191 2.435314 3.664967 3.115965 3.313843 21 H 3.082811 2.461750 4.471159 4.068471 4.373677 22 C 3.804654 3.604526 2.537895 2.748551 2.766959 23 H 4.040001 4.400437 2.498657 3.466181 3.529739 11 12 13 14 15 11 H 0.000000 12 C 2.181263 0.000000 13 H 2.289895 1.107723 0.000000 14 H 2.888757 1.109233 1.768888 0.000000 15 C 4.363560 3.328652 4.355226 2.751215 0.000000 16 H 5.423443 4.404910 5.416024 3.750446 1.098323 17 H 3.888513 3.015296 3.896423 2.267269 1.097822 18 O 4.567141 2.925021 3.922309 2.414831 1.448421 19 O 3.947178 3.482245 4.556678 3.344029 1.452237 20 C 4.190957 2.711609 3.740476 2.771398 2.330416 21 H 5.097503 3.485512 4.393761 3.580372 3.207947 22 C 3.795645 3.108313 4.178866 3.326530 2.323174 23 H 4.397583 4.025051 5.041355 4.365533 3.224156 16 17 18 19 20 16 H 0.000000 17 H 1.860478 0.000000 18 O 2.072883 2.082585 0.000000 19 O 2.074490 2.082757 2.327852 0.000000 20 C 3.071286 3.001834 1.424147 2.321894 0.000000 21 H 3.742327 3.959553 2.056479 3.262803 1.080933 22 C 3.058239 2.998717 2.318271 1.412737 1.448156 23 H 3.769461 3.960636 3.284772 2.058518 2.287247 21 22 23 21 H 0.000000 22 C 2.271076 0.000000 23 H 2.786091 1.074964 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): 1.9100978 1.1059062 1.0297727 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 383.7467628836 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= -0.000060 0.000010 -0.000070 Rot= 1.000000 -0.000008 0.000012 0.000004 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) = -0.168634442900E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.87D-04 Max=6.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.52D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=3.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.82D-06 Max=6.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.33D-07 Max=3.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.57D-08 Max=5.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=6.99D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.09D-10 Max=5.56D-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 0.005084581 0.010584078 -0.005999729 2 6 0.005377984 -0.009520602 -0.006887597 3 6 -0.041372614 -0.008550665 -0.017259401 4 6 -0.040061572 0.008122166 -0.015327352 5 1 0.001781834 -0.000619393 0.001942183 6 1 0.001685963 0.000621165 0.002007335 7 1 0.000357444 -0.000151765 0.000035984 8 1 -0.000128020 0.000246918 -0.000235470 9 6 0.001338408 -0.000163396 0.002063657 10 1 0.000135427 0.000150691 0.000783383 11 1 0.000440765 -0.000178014 -0.000437639 12 6 0.001289004 0.000291914 0.001636820 13 1 0.000450773 0.000279487 -0.000556367 14 1 0.000191516 -0.000186066 0.000765506 15 6 0.002579677 0.000162188 -0.001503014 16 1 0.000224710 0.000019557 -0.000188369 17 1 0.000024403 -0.000018672 -0.000080122 18 8 0.000335504 -0.001109965 -0.001716599 19 8 0.000531484 0.001353588 -0.001971282 20 6 0.033312361 0.017636766 0.024947334 21 1 -0.002857638 -0.001975202 -0.002120095 22 6 0.032445130 -0.018966115 0.022526891 23 1 -0.003167122 0.001971336 -0.002426056 ------------------------------------------------------------------- Cartesian Forces: Max 0.041372614 RMS 0.011017629 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 = 0.000017724 at pt 19 Maximum DWI gradient std dev = 0.006501634 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 = 0.77358 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075729 -0.618032 -0.718095 2 6 0 2.028555 0.745829 -0.667807 3 6 0 0.988955 1.337462 0.138517 4 6 0 1.105056 -1.341549 0.050110 5 1 0 2.712706 -1.146273 -1.420682 6 1 0 2.629416 1.370500 -1.319106 7 1 0 0.885186 2.425314 0.127404 8 1 0 1.032937 -2.420996 -0.074785 9 6 0 0.743607 -0.835488 1.423958 10 1 0 -0.245424 -1.256232 1.703518 11 1 0 1.459348 -1.225479 2.173669 12 6 0 0.708826 0.704650 1.486656 13 1 0 1.441935 1.066078 2.233153 14 1 0 -0.282611 1.054915 1.840695 15 6 0 -2.337958 -0.044862 0.375679 16 1 0 -3.380119 -0.041958 0.028766 17 1 0 -2.196963 -0.101785 1.463032 18 8 0 -1.694084 1.152572 -0.121468 19 8 0 -1.662362 -1.171140 -0.242313 20 6 0 -0.555795 0.773821 -0.894220 21 1 0 -0.449183 1.458084 -1.726961 22 6 0 -0.554703 -0.686728 -0.977712 23 1 0 -0.373730 -1.305461 -1.840050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365603 0.000000 3 C 2.395584 1.442552 0.000000 4 C 1.433814 2.392781 2.682983 0.000000 5 H 1.085544 2.148239 3.401670 2.187670 0.000000 6 H 2.149894 1.084177 2.194737 3.399064 2.520198 7 H 3.375533 2.181817 1.092847 3.774067 4.300307 8 H 2.179895 3.372196 3.764762 1.089038 2.501596 9 C 2.531843 2.920125 2.536585 1.508046 3.473602 10 H 3.414566 3.847390 3.271111 2.136547 4.303865 11 H 3.018480 3.504859 3.306324 2.156038 3.807432 12 C 2.911845 2.526874 1.515388 2.531323 3.986736 13 H 3.456557 2.976953 2.160171 3.267389 4.456440 14 H 3.861079 3.424851 2.143390 3.297705 4.945072 15 C 4.583176 4.558562 3.610459 3.693473 5.472589 16 H 5.536781 5.509952 4.582974 4.669710 6.359476 17 H 4.824906 4.807694 3.738427 3.799565 5.788921 18 O 4.207434 3.784438 2.701939 3.753035 5.137358 19 O 3.808625 4.180751 3.669822 2.788038 4.531048 20 C 2.982146 2.594400 1.941774 2.850435 3.827143 21 H 3.421001 2.787167 2.358559 3.662183 4.107801 22 C 2.644105 2.970097 2.779602 2.059128 3.329169 23 H 2.780502 3.369409 3.571649 2.400170 3.118862 6 7 8 9 10 6 H 0.000000 7 H 2.499473 0.000000 8 H 4.297967 4.852776 0.000000 9 C 3.993377 3.511969 2.200859 0.000000 10 H 4.929572 4.161273 2.480573 1.110568 0.000000 11 H 4.506401 4.224353 2.581983 1.107450 1.768682 12 C 3.464726 2.199853 3.508961 1.541806 2.191502 13 H 3.757836 2.567425 4.201611 2.181378 2.919043 14 H 4.308577 2.485379 4.181111 2.190985 2.315513 15 C 5.436023 4.068424 4.148718 3.349630 2.758490 16 H 6.318726 4.928487 5.014540 4.425084 3.755738 17 H 5.762104 4.203543 4.263317 3.030973 2.280149 18 O 4.491601 2.886944 4.495466 3.504721 3.351347 19 O 5.102820 4.422802 2.975708 2.945812 2.408570 20 C 3.268351 2.418175 3.660928 3.106810 3.311448 21 H 3.106732 2.480876 4.469186 4.075722 4.379179 22 C 3.806224 3.602689 2.518643 2.734183 2.758438 23 H 4.055987 4.401639 2.517794 3.481819 3.546231 11 12 13 14 15 11 H 0.000000 12 C 2.181896 0.000000 13 H 2.292395 1.106949 0.000000 14 H 2.888857 1.109494 1.768674 0.000000 15 C 4.364190 3.328503 4.355684 2.753222 0.000000 16 H 5.424184 4.404809 5.416573 3.752435 1.098388 17 H 3.890540 3.015709 3.898534 2.268331 1.097933 18 O 4.568033 2.925864 3.922542 2.419065 1.447612 19 O 3.947784 3.482881 4.557382 3.346335 1.451498 20 C 4.179707 2.696780 3.722472 2.762861 2.336449 21 H 5.104794 3.497997 4.405961 3.594226 3.201158 22 C 3.778605 3.099282 4.167558 3.324270 2.328875 23 H 4.413220 4.034779 5.050922 4.373506 3.218191 16 17 18 19 20 16 H 0.000000 17 H 1.860258 0.000000 18 O 2.071759 2.082532 0.000000 19 O 2.073458 2.082672 2.327069 0.000000 20 C 3.081267 3.002791 1.426990 2.330740 0.000000 21 H 3.731365 3.957775 2.054440 3.254044 1.083069 22 C 3.067850 2.999401 2.326879 1.415053 1.462934 23 H 3.758628 3.960222 3.277008 2.057031 2.291540 21 22 23 21 H 0.000000 22 C 2.274363 0.000000 23 H 2.766886 1.076665 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): 1.9135940 1.1090488 1.0321971 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 383.9112000619 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= -0.000027 0.000013 -0.000029 Rot= 1.000000 -0.000009 0.000013 0.000005 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) = -0.245439869807E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.87D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.19D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.50D-07 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.83D-07 Max=1.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.01D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.64D-09 Max=5.09D-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 0.005102438 0.009927489 -0.006383271 2 6 0.005113702 -0.008745674 -0.007239162 3 6 -0.047813628 -0.010400460 -0.021251578 4 6 -0.047228853 0.010299353 -0.019427963 5 1 0.002136236 -0.000776738 0.002418978 6 1 0.001993369 0.000774584 0.002480921 7 1 0.000259281 -0.000252835 -0.000024927 8 1 -0.000301035 0.000352105 -0.000331047 9 6 0.001305121 -0.000090329 0.002148067 10 1 0.000197549 0.000190302 0.001054649 11 1 0.000628776 -0.000255162 -0.000699118 12 6 0.001208547 0.000268864 0.001520522 13 1 0.000628124 0.000402544 -0.000845048 14 1 0.000268747 -0.000232209 0.001015411 15 6 0.003353141 0.000146399 -0.001919225 16 1 0.000289011 0.000027748 -0.000244749 17 1 0.000031873 -0.000019413 -0.000102146 18 8 0.000828101 -0.001352301 -0.002119643 19 8 0.000903119 0.001649336 -0.002320744 20 6 0.038802039 0.018949486 0.029541106 21 1 -0.002958976 -0.002404038 -0.002074839 22 6 0.038693890 -0.020919936 0.027277593 23 1 -0.003440570 0.002460884 -0.002473785 ------------------------------------------------------------------- Cartesian Forces: Max 0.047813628 RMS 0.012857929 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 = 0.000015029 at pt 45 Maximum DWI gradient std dev = 0.004542005 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 = 1.03144 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077394 -0.614812 -0.720257 2 6 0 2.030178 0.743021 -0.670250 3 6 0 0.971971 1.333677 0.130763 4 6 0 1.088083 -1.337724 0.042909 5 1 0 2.721947 -1.149729 -1.410153 6 1 0 2.637989 1.373946 -1.308344 7 1 0 0.885874 2.424176 0.127132 8 1 0 1.031248 -2.419403 -0.076348 9 6 0 0.744021 -0.835500 1.424660 10 1 0 -0.244486 -1.255419 1.708306 11 1 0 1.462307 -1.226659 2.170256 12 6 0 0.709201 0.704734 1.487116 13 1 0 1.444852 1.067943 2.229125 14 1 0 -0.281362 1.053927 1.845262 15 6 0 -2.336697 -0.044818 0.374966 16 1 0 -3.378822 -0.041833 0.027673 17 1 0 -2.196812 -0.101861 1.462577 18 8 0 -1.693795 1.152202 -0.122051 19 8 0 -1.662070 -1.170689 -0.242937 20 6 0 -0.541972 0.780264 -0.883571 21 1 0 -0.460871 1.447997 -1.735323 22 6 0 -0.540743 -0.693959 -0.967751 23 1 0 -0.387625 -1.295022 -1.850204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359574 0.000000 3 C 2.396415 1.452687 0.000000 4 C 1.443523 2.392831 2.675365 0.000000 5 H 1.085146 2.146743 3.406486 2.194594 0.000000 6 H 2.148318 1.083819 2.201878 3.403122 2.527123 7 H 3.372423 2.184383 1.093899 3.768272 4.302001 8 H 2.183023 3.369200 3.759258 1.089717 2.499915 9 C 2.535204 2.921400 2.536032 1.509916 3.470894 10 H 3.420442 3.850376 3.266776 2.134494 4.305309 11 H 3.017905 3.502941 3.309876 2.162865 3.796306 12 C 2.913014 2.529955 1.517996 2.530004 3.985517 13 H 3.454074 2.975660 2.167338 3.270176 4.448976 14 H 3.863975 3.430405 2.142103 3.292999 4.947089 15 C 4.583515 4.558812 3.592654 3.675729 5.476985 16 H 5.536967 5.510025 4.564214 4.651108 6.365074 17 H 4.826668 4.809389 3.725007 3.785941 5.791787 18 O 4.207381 3.786281 2.683869 3.737082 5.143624 19 O 3.810568 4.180620 3.653720 2.770009 4.536788 20 C 2.972202 2.581249 1.904510 2.828659 3.828228 21 H 3.424665 2.799410 2.355500 3.649877 4.121195 22 C 2.631000 2.960246 2.757960 2.022113 3.323943 23 H 2.795672 3.375156 3.561290 2.400710 3.143913 6 7 8 9 10 6 H 0.000000 7 H 2.496694 0.000000 8 H 4.299875 4.850031 0.000000 9 C 3.992252 3.511294 2.200972 0.000000 10 H 4.931774 4.161399 2.483415 1.110826 0.000000 11 H 4.499559 4.223177 2.579861 1.106731 1.768437 12 C 3.461598 2.199375 3.508328 1.541893 2.191037 13 H 3.745784 2.563240 4.200935 2.182068 2.919439 14 H 4.309321 2.488371 4.180855 2.190490 2.313697 15 C 5.440029 4.067225 4.145527 3.349307 2.760561 16 H 6.323874 4.927345 5.011225 4.424852 3.757842 17 H 5.764660 4.203240 4.261416 3.031198 2.280933 18 O 4.496755 2.886989 4.492695 3.505170 3.353705 19 O 5.108891 4.421767 2.973382 2.946609 2.413311 20 C 3.262673 2.400565 3.655748 3.097160 3.309128 21 H 3.129013 2.497076 4.464907 4.080639 4.383362 22 C 3.807436 3.599552 2.498582 2.719244 2.750325 23 H 4.070791 4.400465 2.534560 3.495213 3.561608 11 12 13 14 15 11 H 0.000000 12 C 2.182688 0.000000 13 H 2.295423 1.106200 0.000000 14 H 2.889130 1.109693 1.768434 0.000000 15 C 4.364888 3.328093 4.356174 2.755615 0.000000 16 H 5.425035 4.404461 5.417178 3.754808 1.098474 17 H 3.892959 3.015976 3.900993 2.269635 1.098053 18 O 4.568876 2.926438 3.922528 2.423828 1.446791 19 O 3.948210 3.483278 4.558017 3.349007 1.450693 20 C 4.167821 2.681660 3.703930 2.754875 2.342161 21 H 5.109398 3.507938 4.415095 3.606675 3.193829 22 C 3.760727 3.089511 4.155346 3.321961 2.334464 23 H 4.426174 4.042246 5.057914 4.380105 3.211428 16 17 18 19 20 16 H 0.000000 17 H 1.860027 0.000000 18 O 2.070617 2.082485 0.000000 19 O 2.072386 2.082576 2.326251 0.000000 20 C 3.090944 3.003507 1.430017 2.339071 0.000000 21 H 3.720510 3.955012 2.051888 3.244629 1.085323 22 C 3.077471 2.999940 2.335176 1.417745 1.476625 23 H 3.747555 3.958700 3.268256 2.054988 2.294562 21 22 23 21 H 0.000000 22 C 2.276735 0.000000 23 H 2.746401 1.078631 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): 1.9175306 1.1124280 1.0347407 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 384.1051041247 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000010 0.000017 0.000014 Rot= 1.000000 -0.000010 0.000015 0.000005 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) = -0.331276735355E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.78D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.79D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.64D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.64D-07 Max=9.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.39D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.23D-08 Max=1.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.82D-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 0.004505724 0.008427370 -0.006181555 2 6 0.004231705 -0.007221753 -0.006950272 3 6 -0.051077533 -0.011675737 -0.024053045 4 6 -0.051713998 0.012098739 -0.022732334 5 1 0.002344376 -0.000889507 0.002793769 6 1 0.002161502 0.000879916 0.002842153 7 1 0.000071826 -0.000364679 -0.000116939 8 1 -0.000531892 0.000466752 -0.000437469 9 6 0.001075834 0.000015960 0.001921685 10 1 0.000269962 0.000209460 0.001305739 11 1 0.000825208 -0.000323483 -0.000996065 12 6 0.000948643 0.000224581 0.001134823 13 1 0.000804032 0.000514350 -0.001150850 14 1 0.000351056 -0.000252869 0.001234239 15 6 0.004038160 0.000115022 -0.002256766 16 1 0.000346112 0.000032545 -0.000291438 17 1 0.000043127 -0.000017604 -0.000120903 18 8 0.001472645 -0.001526910 -0.002420836 19 8 0.001426491 0.001854486 -0.002540985 20 6 0.041753940 0.018581353 0.032366205 21 1 -0.002745630 -0.002689797 -0.001783714 22 6 0.042760899 -0.021264818 0.030652771 23 1 -0.003362190 0.002806622 -0.002218211 ------------------------------------------------------------------- Cartesian Forces: Max 0.051713998 RMS 0.013932940 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 = 0.000010832 at pt 45 Maximum DWI gradient std dev = 0.003278456 at pt 35 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 = 1.28929 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078711 -0.612310 -0.722174 2 6 0 2.031372 0.740907 -0.672403 3 6 0 0.955240 1.329768 0.122697 4 6 0 1.070906 -1.333582 0.035151 5 1 0 2.731259 -1.153358 -1.398912 6 1 0 2.646533 1.377528 -1.296949 7 1 0 0.885709 2.422668 0.126488 8 1 0 1.028706 -2.417455 -0.078245 9 6 0 0.744318 -0.835475 1.425213 10 1 0 -0.243311 -1.254616 1.713751 11 1 0 1.465862 -1.228011 2.165860 12 6 0 0.709457 0.704798 1.487398 13 1 0 1.448271 1.070099 2.224152 14 1 0 -0.279864 1.052961 1.850354 15 6 0 -2.335297 -0.044788 0.374194 16 1 0 -3.377389 -0.041705 0.026477 17 1 0 -2.196619 -0.101921 1.462082 18 8 0 -1.693353 1.151816 -0.122664 19 8 0 -1.661652 -1.170223 -0.243567 20 6 0 -0.528262 0.786064 -0.872819 21 1 0 -0.470724 1.437552 -1.741804 22 6 0 -0.526507 -0.700742 -0.957424 23 1 0 -0.399986 -1.284052 -1.858417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354959 0.000000 3 C 2.397428 1.461848 0.000000 4 C 1.452393 2.393038 2.667298 0.000000 5 H 1.084678 2.146135 3.411078 2.201316 0.000000 6 H 2.147614 1.083406 2.208653 3.406936 2.534356 7 H 3.369655 2.186113 1.095116 3.761922 4.303587 8 H 2.185338 3.366543 3.753326 1.090605 2.498157 9 C 2.538046 2.922580 2.535609 1.512297 3.467660 10 H 3.426087 3.853572 3.262977 2.133330 4.306621 11 H 3.015860 3.500311 3.313229 2.169575 3.783438 12 C 2.914076 2.532489 1.520988 2.528767 3.983869 13 H 3.450912 2.972946 2.174080 3.272891 4.440317 14 H 3.867028 3.435621 2.141706 3.288636 4.948983 15 C 4.583402 4.558561 3.574953 3.657617 5.481134 16 H 5.536705 5.509593 4.545533 4.632100 6.370486 17 H 4.828034 4.810643 3.711859 3.772246 5.794376 18 O 4.207139 3.787431 2.665880 3.720650 5.149741 19 O 3.811908 4.180280 3.637613 2.751589 4.542332 20 C 2.962170 2.567864 1.867469 2.806180 3.829179 21 H 3.426543 2.808810 2.349755 3.635020 4.133169 22 C 2.617312 2.949971 2.735910 1.984293 3.318556 23 H 2.808241 3.379140 3.548733 2.398244 3.167479 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301686 4.846561 0.000000 9 C 3.990736 3.510295 2.200892 0.000000 10 H 4.933933 4.161310 2.486256 1.111010 0.000000 11 H 4.491533 4.221738 2.577186 1.106015 1.768158 12 C 3.457950 2.198685 3.507367 1.541922 2.190503 13 H 3.732090 2.558537 4.200012 2.182903 2.919976 14 H 4.309833 2.491259 4.180387 2.189950 2.311905 15 C 5.443743 4.065044 4.141349 3.348710 2.763061 16 H 6.328770 4.925155 5.006878 4.424365 3.760385 17 H 5.766901 4.202155 4.258759 3.031265 2.281985 18 O 4.501612 2.885950 4.489017 3.505351 3.356480 19 O 5.114794 4.419826 2.970008 2.947130 2.418658 20 C 3.257152 2.382520 3.649388 3.087037 3.306949 21 H 3.149411 2.510155 4.458340 4.083255 4.386381 22 C 3.808237 3.595123 2.477649 2.703721 2.742654 23 H 4.084181 4.396889 2.548485 3.506120 3.575723 11 12 13 14 15 11 H 0.000000 12 C 2.183624 0.000000 13 H 2.298917 1.105486 0.000000 14 H 2.889626 1.109824 1.768183 0.000000 15 C 4.365650 3.327406 4.356686 2.758425 0.000000 16 H 5.425990 4.403847 5.417830 3.757590 1.098577 17 H 3.895786 3.016075 3.903794 2.271223 1.098179 18 O 4.569634 2.926708 3.922248 2.429100 1.445966 19 O 3.948420 3.483404 4.558542 3.352073 1.449839 20 C 4.155309 2.666303 3.684913 2.747473 2.347495 21 H 5.111304 3.515323 4.421128 3.617726 3.186128 22 C 3.741984 3.079010 4.142228 3.319627 2.339916 23 H 4.436139 4.047328 5.062159 4.385321 3.204023 16 17 18 19 20 16 H 0.000000 17 H 1.859787 0.000000 18 O 2.069471 2.082439 0.000000 19 O 2.071287 2.082474 2.325400 0.000000 20 C 3.100236 3.003946 1.433159 2.346826 0.000000 21 H 3.709949 3.951402 2.048922 3.234736 1.087604 22 C 3.087058 3.000312 2.343144 1.420760 1.489213 23 H 3.736467 3.956140 3.258695 2.052438 2.296354 21 22 23 21 H 0.000000 22 C 2.278303 0.000000 23 H 2.725019 1.080762 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): 1.9219404 1.1160555 1.0374161 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 384.3303926539 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000049 0.000020 0.000055 Rot= 1.000000 -0.000010 0.000016 0.000006 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) = -0.422055278430E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.37D-04 Max=3.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.63D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.50D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.16D-07 Max=6.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.82D-08 Max=8.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.31D-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 0.003575243 0.006792125 -0.005658305 2 6 0.003091404 -0.005615489 -0.006335771 3 6 -0.052114011 -0.012416176 -0.025753540 4 6 -0.054340762 0.013501848 -0.025254192 5 1 0.002440568 -0.000965167 0.003088574 6 1 0.002227898 0.000944382 0.003115291 7 1 -0.000159236 -0.000464837 -0.000222009 8 1 -0.000788406 0.000576000 -0.000546610 9 6 0.000743578 0.000132881 0.001466435 10 1 0.000349321 0.000208135 0.001525931 11 1 0.001018318 -0.000376595 -0.001303775 12 6 0.000612908 0.000181069 0.000586590 13 1 0.000967917 0.000604178 -0.001446639 14 1 0.000434298 -0.000248508 0.001412793 15 6 0.004634615 0.000075538 -0.002517019 16 1 0.000396749 0.000033152 -0.000329868 17 1 0.000057941 -0.000013698 -0.000136448 18 8 0.002202311 -0.001650888 -0.002638801 19 8 0.002068663 0.001980004 -0.002664554 20 6 0.042820338 0.017258989 0.033849107 21 1 -0.002352822 -0.002850263 -0.001391082 22 6 0.045159604 -0.020698111 0.032956652 23 1 -0.003046436 0.003011430 -0.001802760 ------------------------------------------------------------------- Cartesian Forces: Max 0.054340762 RMS 0.014472739 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 = 0.000007887 at pt 45 Maximum DWI gradient std dev = 0.002462398 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54714 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079672 -0.610370 -0.723854 2 6 0 2.032162 0.739331 -0.674285 3 6 0 0.938824 1.325790 0.114429 4 6 0 1.053505 -1.329150 0.026884 5 1 0 2.740560 -1.157134 -1.386935 6 1 0 2.654993 1.381209 -1.284916 7 1 0 0.884656 2.420846 0.125459 8 1 0 1.025250 -2.415159 -0.080505 9 6 0 0.744496 -0.835413 1.425582 10 1 0 -0.241859 -1.253870 1.719840 11 1 0 1.470048 -1.229502 2.160415 12 6 0 0.709597 0.704849 1.487485 13 1 0 1.452201 1.072497 2.218230 14 1 0 -0.278094 1.052074 1.855928 15 6 0 -2.333753 -0.044771 0.373369 16 1 0 -3.375810 -0.041586 0.025176 17 1 0 -2.196368 -0.101963 1.461546 18 8 0 -1.692744 1.151414 -0.123307 19 8 0 -1.661081 -1.169747 -0.244203 20 6 0 -0.514756 0.791230 -0.862014 21 1 0 -0.478703 1.426888 -1.746561 22 6 0 -0.512042 -0.707110 -0.946743 23 1 0 -0.410597 -1.272759 -1.864693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351446 0.000000 3 C 2.398535 1.470167 0.000000 4 C 1.460572 2.393328 2.658858 0.000000 5 H 1.084159 2.146224 3.415444 2.207856 0.000000 6 H 2.147597 1.082957 2.215056 3.410517 2.541833 7 H 3.367146 2.187203 1.096450 3.755090 4.305074 8 H 2.186999 3.364113 3.747022 1.091672 2.496332 9 C 2.540357 2.923584 2.535288 1.515130 3.463817 10 H 3.431506 3.856923 3.259755 2.133010 4.307694 11 H 3.012303 3.496827 3.316290 2.176095 3.768704 12 C 2.914949 2.534485 1.524269 2.527604 3.981718 13 H 3.446972 2.968837 2.180296 3.275494 4.430388 14 H 3.870149 3.440504 2.142109 3.284628 4.950660 15 C 4.582807 4.557808 3.557422 3.639121 5.484950 16 H 5.535959 5.508651 4.527003 4.612662 6.375616 17 H 4.828972 4.811446 3.699004 3.758446 5.796592 18 O 4.206621 3.787917 2.648033 3.703733 5.155612 19 O 3.812637 4.179665 3.621579 2.732741 4.547575 20 C 2.952055 2.554355 1.830872 2.783090 3.829980 21 H 3.426607 2.815485 2.341557 3.617805 4.143688 22 C 2.603078 2.939286 2.713629 1.945718 3.312960 23 H 2.818104 3.381220 3.534165 2.392663 3.189265 6 7 8 9 10 6 H 0.000000 7 H 2.490803 0.000000 8 H 4.303379 4.842431 0.000000 9 C 3.988761 3.509015 2.200618 0.000000 10 H 4.935984 4.161084 2.489056 1.111120 0.000000 11 H 4.482210 4.220044 2.573975 1.105311 1.767859 12 C 3.453727 2.197818 3.506092 1.541901 2.189940 13 H 3.716725 2.553398 4.198835 2.183863 2.920653 14 H 4.310015 2.494003 4.179735 2.189405 2.310240 15 C 5.447101 4.061882 4.136139 3.347818 2.766031 16 H 6.333345 4.921910 5.001434 4.423597 3.763398 17 H 5.768756 4.200286 4.255305 3.031158 2.283356 18 O 4.506102 2.883806 4.484391 3.505235 3.359709 19 O 5.120444 4.416989 2.965506 2.947331 2.424610 20 C 3.251804 2.364129 3.641882 3.076488 3.304977 21 H 3.167847 2.520152 4.449600 4.083713 4.388450 22 C 3.808614 3.589498 2.455823 2.687615 2.735436 23 H 4.096038 4.391026 2.559308 3.514459 3.588552 11 12 13 14 15 11 H 0.000000 12 C 2.184682 0.000000 13 H 2.302795 1.104814 0.000000 14 H 2.890381 1.109887 1.767937 0.000000 15 C 4.366466 3.326435 4.357207 2.761664 0.000000 16 H 5.427036 4.402961 5.418519 3.760796 1.098694 17 H 3.899022 3.015999 3.906915 2.273128 1.098306 18 O 4.570273 2.926656 3.921696 2.434846 1.445143 19 O 3.948383 3.483242 4.558921 3.355547 1.448949 20 C 4.142207 2.650782 3.665506 2.740668 2.352407 21 H 5.110626 3.520292 4.424201 3.627487 3.178222 22 C 3.722365 3.067816 4.128233 3.317292 2.345213 23 H 4.442993 4.050046 5.063645 4.389240 3.196155 16 17 18 19 20 16 H 0.000000 17 H 1.859539 0.000000 18 O 2.068334 2.082390 0.000000 19 O 2.070171 2.082373 2.324523 0.000000 20 C 3.109070 3.004088 1.436341 2.353971 0.000000 21 H 3.699824 3.947114 2.045663 3.224532 1.089855 22 C 3.096566 3.000503 2.350791 1.424039 1.500736 23 H 3.725571 3.952671 3.248529 2.049466 2.297012 21 22 23 21 H 0.000000 22 C 2.279203 0.000000 23 H 2.703089 1.082997 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): 1.9268266 1.1199336 1.0402281 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 384.5874921657 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000091 0.000022 0.000092 Rot= 1.000000 -0.000010 0.000018 0.000006 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) = -0.514886036340E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=9.92D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.03D-04 Max=3.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.86D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.95D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.10D-08 Max=9.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.67D-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 0.002480939 0.005330563 -0.004974040 2 6 0.001899338 -0.004208136 -0.005572456 3 6 -0.051505793 -0.012652100 -0.026442122 4 6 -0.055604733 0.014502057 -0.027017831 5 1 0.002450605 -0.001010845 0.003318569 6 1 0.002220728 0.000974608 0.003317004 7 1 -0.000399322 -0.000539599 -0.000326883 8 1 -0.001045547 0.000669943 -0.000651982 9 6 0.000371085 0.000247990 0.000852769 10 1 0.000432612 0.000189032 0.001709023 11 1 0.001199180 -0.000411848 -0.001605115 12 6 0.000270591 0.000149342 -0.000039706 13 1 0.001112255 0.000666571 -0.001713742 14 1 0.000515156 -0.000222710 0.001546990 15 6 0.005144900 0.000030557 -0.002705413 16 1 0.000441657 0.000029331 -0.000361484 17 1 0.000075715 -0.000008065 -0.000148957 18 8 0.002965185 -0.001736824 -0.002789269 19 8 0.002793539 0.002032787 -0.002712359 20 6 0.042421643 0.015425683 0.034252789 21 1 -0.001878300 -0.002910276 -0.000987176 22 6 0.046224551 -0.019638358 0.034377122 23 1 -0.002585984 0.003090298 -0.001325732 ------------------------------------------------------------------- Cartesian Forces: Max 0.055604733 RMS 0.014609917 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 = 0.000006183 at pt 45 Maximum DWI gradient std dev = 0.001955820 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 = 1.80500 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080274 -0.608856 -0.725305 2 6 0 2.032582 0.738163 -0.675915 3 6 0 0.922784 1.321806 0.106074 4 6 0 1.035850 -1.324454 0.018157 5 1 0 2.749785 -1.161046 -1.374178 6 1 0 2.663336 1.384956 -1.272219 7 1 0 0.882720 2.418787 0.124048 8 1 0 1.020848 -2.412538 -0.083151 9 6 0 0.744555 -0.835316 1.425741 10 1 0 -0.240092 -1.253223 1.726559 11 1 0 1.474895 -1.231097 2.153860 12 6 0 0.709634 0.704893 1.487370 13 1 0 1.456642 1.075082 2.211369 14 1 0 -0.276028 1.051315 1.861937 15 6 0 -2.332058 -0.044770 0.372492 16 1 0 -3.374069 -0.041490 0.023765 17 1 0 -2.196045 -0.101980 1.460968 18 8 0 -1.691953 1.150995 -0.123980 19 8 0 -1.660331 -1.169266 -0.244845 20 6 0 -0.501544 0.795780 -0.851213 21 1 0 -0.484864 1.416094 -1.749821 22 6 0 -0.497393 -0.713110 -0.935720 23 1 0 -0.419341 -1.261324 -1.869124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348768 0.000000 3 C 2.399673 1.477767 0.000000 4 C 1.468208 2.393658 2.650133 0.000000 5 H 1.083602 2.146845 3.419595 2.214242 0.000000 6 H 2.148107 1.082483 2.221081 3.413895 2.549508 7 H 3.364842 2.187835 1.097859 3.747868 4.306485 8 H 2.188152 3.361828 3.740420 1.092892 2.494435 9 C 2.542130 2.924348 2.535046 1.518355 3.459276 10 H 3.436705 3.860382 3.257150 2.133481 4.308414 11 H 3.007201 3.492367 3.318971 2.182362 3.751973 12 C 2.915566 2.535962 1.527742 2.526510 3.978995 13 H 3.442182 2.963382 2.185897 3.277959 4.419121 14 H 3.873261 3.445060 2.143216 3.280981 4.952023 15 C 4.581706 4.556558 3.540128 3.620215 5.488357 16 H 5.534696 5.507203 4.508691 4.592757 6.380379 17 H 4.829453 4.811797 3.686462 3.744502 5.798354 18 O 4.205753 3.787772 2.630390 3.686320 5.161159 19 O 3.812745 4.178721 3.605699 2.713419 4.552426 20 C 2.941877 2.540836 1.794941 2.759489 3.830640 21 H 3.424908 2.819645 2.331246 3.598461 4.152796 22 C 2.588341 2.928218 2.691304 1.906426 3.307122 23 H 2.825263 3.381364 3.517850 2.383987 3.209110 6 7 8 9 10 6 H 0.000000 7 H 2.487763 0.000000 8 H 4.304951 4.837738 0.000000 9 C 3.986266 3.507517 2.200164 0.000000 10 H 4.937869 4.160818 2.491792 1.111156 0.000000 11 H 4.471480 4.218110 2.570249 1.104626 1.767557 12 C 3.448879 2.196824 3.504535 1.541837 2.189386 13 H 3.699664 2.547908 4.197407 2.184925 2.921464 14 H 4.309770 2.496584 4.178940 2.188889 2.308792 15 C 5.450060 4.057786 4.129881 3.346616 2.769509 16 H 6.337553 4.917648 4.994857 4.422528 3.766911 17 H 5.770171 4.197667 4.251045 3.030866 2.285094 18 O 4.510181 2.880582 4.478807 3.504801 3.363429 19 O 5.125782 4.413310 2.959829 2.947176 2.431164 20 C 3.246667 2.345522 3.633304 3.065576 3.303283 21 H 3.184375 2.527264 4.438849 4.082219 4.389805 22 C 3.808585 3.582819 2.433102 2.670930 2.728673 23 H 4.106336 4.383071 2.566931 3.520265 3.600157 11 12 13 14 15 11 H 0.000000 12 C 2.185838 0.000000 13 H 2.306967 1.104189 0.000000 14 H 2.891428 1.109883 1.767714 0.000000 15 C 4.367326 3.325182 4.357727 2.765340 0.000000 16 H 5.428160 4.401801 5.419235 3.764433 1.098821 17 H 3.902666 3.015744 3.910332 2.275375 1.098431 18 O 4.570759 2.926273 3.920875 2.441033 1.444324 19 O 3.948069 3.482782 4.559122 3.359435 1.448038 20 C 4.128560 2.635182 3.645808 2.734473 2.356854 21 H 5.107543 3.523072 4.424563 3.636134 3.170246 22 C 3.701856 3.055980 4.113399 3.314979 2.350339 23 H 4.446734 4.050512 5.062462 4.391999 3.187998 16 17 18 19 20 16 H 0.000000 17 H 1.859287 0.000000 18 O 2.067211 2.082334 0.000000 19 O 2.069040 2.082279 2.323622 0.000000 20 C 3.117371 3.003912 1.439485 2.360481 0.000000 21 H 3.690211 3.942315 2.042229 3.214150 1.092046 22 C 3.105954 3.000502 2.358131 1.427520 1.511260 23 H 3.715029 3.948451 3.237954 2.046170 2.296644 21 22 23 21 H 0.000000 22 C 2.279567 0.000000 23 H 2.680876 1.085298 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): 1.9321734 1.1240614 1.0431773 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 384.8759887014 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000133 0.000024 0.000125 Rot= 1.000000 -0.000009 0.000019 0.000006 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) = -0.607529477634E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9984 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=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.76D-04 Max=2.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.21D-05 Max=6.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=3.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=5.72D-08 Max=4.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.81D-09 Max=7.77D-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 0.001315980 0.004128722 -0.004216482 2 6 0.000763910 -0.003069917 -0.004747069 3 6 -0.049580732 -0.012406439 -0.026196834 4 6 -0.055752486 0.015093780 -0.028037436 5 1 0.002391874 -0.001032286 0.003491801 6 1 0.002159713 0.000975742 0.003456601 7 1 -0.000624063 -0.000581318 -0.000422003 8 1 -0.001285157 0.000741893 -0.000748222 9 6 -0.000001675 0.000355264 0.000139028 10 1 0.000517123 0.000155876 0.001851795 11 1 0.001361191 -0.000428725 -0.001888012 12 6 -0.000034061 0.000134181 -0.000679353 13 1 0.001232104 0.000699290 -0.001938860 14 1 0.000590858 -0.000180128 0.001635987 15 6 0.005571161 -0.000020455 -0.002828460 16 1 0.000481153 0.000021081 -0.000387252 17 1 0.000095776 -0.000000989 -0.000158612 18 8 0.003718970 -0.001792199 -0.002883058 19 8 0.003564265 0.002015673 -0.002695997 20 6 0.040812956 0.013325354 0.033722241 21 1 -0.001388805 -0.002893787 -0.000623407 22 6 0.046142238 -0.018302608 0.035004400 23 1 -0.002052292 0.003061996 -0.000850797 ------------------------------------------------------------------- Cartesian Forces: Max 0.055752486 RMS 0.014412397 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= -0.0018373184 Current lowest Hessian eigenvalue = 0.0002707642 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005300 at pt 67 Maximum DWI gradient std dev = 0.001640904 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06287 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080506 -0.607661 -0.726539 2 6 0 2.032659 0.737300 -0.677311 3 6 0 0.907181 1.317883 0.097743 4 6 0 1.017903 -1.319524 0.009013 5 1 0 2.758891 -1.165095 -1.360564 6 1 0 2.671561 1.388748 -1.258803 7 1 0 0.879930 2.416576 0.122268 8 1 0 1.015476 -2.409621 -0.086204 9 6 0 0.744498 -0.835184 1.425661 10 1 0 -0.237965 -1.252712 1.733908 11 1 0 1.480442 -1.232761 2.146119 12 6 0 0.709583 0.704936 1.487050 13 1 0 1.461601 1.077796 2.203582 14 1 0 -0.273641 1.050729 1.868345 15 6 0 -2.330199 -0.044786 0.371566 16 1 0 -3.372146 -0.041432 0.022232 17 1 0 -2.195634 -0.101969 1.460344 18 8 0 -1.690964 1.150556 -0.124685 19 8 0 -1.659373 -1.168787 -0.245489 20 6 0 -0.488718 0.799732 -0.840475 21 1 0 -0.489324 1.405203 -1.751836 22 6 0 -0.482601 -0.718787 -0.924365 23 1 0 -0.426183 -1.249883 -1.871854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.400802 1.484750 0.000000 4 C 1.475436 2.394012 2.641220 0.000000 5 H 1.083017 2.147872 3.423545 2.220502 0.000000 6 H 2.149022 1.081995 2.226718 3.417116 2.557361 7 H 3.362717 2.188168 1.099305 3.740362 4.307859 8 H 2.188922 3.359640 3.733611 1.094251 2.492456 9 C 2.543354 2.924817 2.534862 1.521915 3.453936 10 H 3.441685 3.863917 3.255204 2.134696 4.308663 11 H 3.000499 3.486810 3.321183 2.188308 3.733074 12 C 2.915872 2.536934 1.531314 2.525487 3.975623 13 H 3.436483 2.956618 2.190795 3.280265 4.406434 14 H 3.876298 3.449292 2.144935 3.277697 4.952977 15 C 4.580064 4.554814 3.523134 3.600859 5.491284 16 H 5.532874 5.505243 4.490666 4.572332 6.384697 17 H 4.829447 4.811694 3.674251 3.730364 5.799575 18 O 4.204467 3.787023 2.613012 3.668396 5.166318 19 O 3.812213 4.177408 3.590060 2.693567 4.556804 20 C 2.931664 2.527422 1.759906 2.735468 3.831188 21 H 3.421533 2.821542 2.319223 3.577214 4.160580 22 C 2.573131 2.916806 2.669124 1.866438 3.301019 23 H 2.829786 3.379605 3.500084 2.372319 3.226965 6 7 8 9 10 6 H 0.000000 7 H 2.484699 0.000000 8 H 4.306416 4.832600 0.000000 9 C 3.983189 3.505869 2.199550 0.000000 10 H 4.939532 4.160619 2.494466 1.111116 0.000000 11 H 4.459212 4.215952 2.566020 1.103966 1.767269 12 C 3.443350 2.195760 3.502737 1.541738 2.188875 13 H 3.680870 2.542153 4.195739 2.186067 2.922394 14 H 4.309005 2.499010 4.178051 2.188434 2.307637 15 C 5.452589 4.052824 4.122565 3.345087 2.773536 16 H 6.341362 4.912430 4.987115 4.421132 3.770958 17 H 5.771099 4.194355 4.245974 3.030376 2.287250 18 O 4.513822 2.876333 4.472266 3.504028 3.367680 19 O 5.130768 4.408870 2.952941 2.946630 2.438331 20 C 3.241806 2.326856 3.623738 3.054365 3.301947 21 H 3.199149 2.531798 4.426245 4.078988 4.390684 22 C 3.808187 3.575253 2.409495 2.653665 2.722377 23 H 4.115121 4.373257 2.571366 3.523645 3.610672 11 12 13 14 15 11 H 0.000000 12 C 2.187067 0.000000 13 H 2.311348 1.103618 0.000000 14 H 2.892800 1.109815 1.767534 0.000000 15 C 4.368215 3.323652 4.358236 2.769465 0.000000 16 H 5.429344 4.400372 5.419969 3.768513 1.098954 17 H 3.906726 3.015310 3.914027 2.277989 1.098552 18 O 4.571057 2.925559 3.919794 2.447640 1.443513 19 O 3.947445 3.482023 4.559118 3.363748 1.447115 20 C 4.114410 2.619597 3.625927 2.728913 2.360785 21 H 5.102244 3.523938 4.422515 3.643883 3.162297 22 C 3.680432 3.043552 4.097765 3.312715 2.355278 23 H 4.447428 4.048890 5.058754 4.393765 3.179696 16 17 18 19 20 16 H 0.000000 17 H 1.859036 0.000000 18 O 2.066106 2.082265 0.000000 19 O 2.067896 2.082197 2.322701 0.000000 20 C 3.125056 3.003397 1.442507 2.366328 0.000000 21 H 3.681132 3.937152 2.038726 3.203673 1.094154 22 C 3.115178 3.000298 2.365180 1.431141 1.520848 23 H 3.704945 3.943629 3.227131 2.042645 2.295337 21 22 23 21 H 0.000000 22 C 2.279493 0.000000 23 H 2.658547 1.087649 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): 1.9379552 1.1284386 1.0462632 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 385.1951724445 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000176 0.000024 0.000153 Rot= 1.000000 -0.000008 0.000021 0.000005 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) = -0.698056873305E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.65D-05 Max=5.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.36D-06 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.66D-07 Max=3.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.25D-08 Max=4.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=8.41D-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 0.000132082 0.003176378 -0.003431220 2 6 -0.000257975 -0.002181712 -0.003897129 3 6 -0.046521732 -0.011696662 -0.025085167 4 6 -0.054865103 0.015260897 -0.028303855 5 1 0.002275660 -0.001033592 0.003610480 6 1 0.002058739 0.000951209 0.003537685 7 1 -0.000816706 -0.000586073 -0.000500297 8 1 -0.001493869 0.000786789 -0.000830381 9 6 -0.000347889 0.000451901 -0.000625703 10 1 0.000600361 0.000112489 0.001952252 11 1 0.001499128 -0.000427587 -0.002142687 12 6 -0.000271396 0.000137924 -0.001282007 13 1 0.001323906 0.000701518 -0.002111836 14 1 0.000658978 -0.000125502 0.001680400 15 6 0.005912845 -0.000079911 -0.002891646 16 1 0.000515058 0.000008503 -0.000407545 17 1 0.000117491 0.000007293 -0.000165558 18 8 0.004426577 -0.001820540 -0.002926415 19 8 0.004342955 0.001928543 -0.002620460 20 6 0.038151058 0.011088665 0.032332544 21 1 -0.000928429 -0.002820254 -0.000326700 22 6 0.044988437 -0.016785363 0.034853658 23 1 -0.001500175 0.002945086 -0.000418411 ------------------------------------------------------------------- Cartesian Forces: Max 0.054865103 RMS 0.013910110 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 = 0.000005013 at pt 29 Maximum DWI gradient std dev = 0.001454320 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 2.080349 -0.606700 -0.727559 2 6 0 2.032415 0.736666 -0.678478 3 6 0 0.892082 1.314098 0.089546 4 6 0 0.999618 -1.314387 -0.000506 5 1 0 2.767845 -1.169302 -1.345976 6 1 0 2.679693 1.392569 -1.244575 7 1 0 0.876324 2.414313 0.120134 8 1 0 1.009101 -2.406447 -0.089689 9 6 0 0.744328 -0.835014 1.425316 10 1 0 -0.235421 -1.252369 1.741909 11 1 0 1.486747 -1.234464 2.137083 12 6 0 0.709464 0.704985 1.486522 13 1 0 1.467098 1.080582 2.194872 14 1 0 -0.270893 1.050355 1.875137 15 6 0 -2.328155 -0.044825 0.370586 16 1 0 -3.370014 -0.041430 0.020559 17 1 0 -2.195113 -0.101921 1.459671 18 8 0 -1.689761 1.150094 -0.125427 19 8 0 -1.658178 -1.168317 -0.246137 20 6 0 -0.476374 0.803096 -0.829863 21 1 0 -0.492236 1.394187 -1.752872 22 6 0 -0.467706 -0.724185 -0.912684 23 1 0 -0.431145 -1.238524 -1.873057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345117 0.000000 3 C 2.401895 1.491190 0.000000 4 C 1.482366 2.394397 2.632225 0.000000 5 H 1.082410 2.149215 3.427314 2.226649 0.000000 6 H 2.150255 1.081500 2.231947 3.420230 2.565392 7 H 3.360770 2.188339 1.100753 3.732688 4.309249 8 H 2.189416 3.357530 3.726697 1.095737 2.490375 9 C 2.544003 2.924944 2.534718 1.525759 3.447670 10 H 3.446441 3.867508 3.253970 2.136627 4.308310 11 H 2.992094 3.480013 3.322830 2.193848 3.711759 12 C 2.915819 2.537406 1.534897 2.524540 3.971514 13 H 3.429810 2.948559 2.194896 3.282392 4.392211 14 H 3.879200 3.453198 2.147185 3.274788 4.953420 15 C 4.577830 4.552564 3.506506 3.581001 5.493655 16 H 5.530430 5.502756 4.472994 4.551323 6.388491 17 H 4.828908 4.811124 3.662394 3.715979 5.800165 18 O 4.202691 3.785681 2.595963 3.649935 5.171033 19 O 3.811006 4.175687 3.574758 2.673116 4.560628 20 C 2.921442 2.514230 1.726010 2.711111 3.831669 21 H 3.416578 2.821439 2.305917 3.554263 4.167153 22 C 2.557471 2.905090 2.647279 1.825773 3.294642 23 H 2.831778 3.376022 3.481180 2.357814 3.242861 6 7 8 9 10 6 H 0.000000 7 H 2.481639 0.000000 8 H 4.307803 4.827151 0.000000 9 C 3.979458 3.504147 2.198806 0.000000 10 H 4.940919 4.160612 2.497094 1.111002 0.000000 11 H 4.445226 4.213582 2.561290 1.103339 1.767016 12 C 3.437072 2.194689 3.500747 1.541609 2.188439 13 H 3.660262 2.536215 4.193847 2.187263 2.923424 14 H 4.307629 2.501304 4.177129 2.188065 2.306848 15 C 5.454667 4.047070 4.114169 3.343203 2.778170 16 H 6.344751 4.906320 4.978162 4.419381 3.775591 17 H 5.771498 4.190408 4.240088 3.029674 2.289887 18 O 4.517014 2.871122 4.464764 3.502891 3.372518 19 O 5.135382 4.403759 2.944795 2.945655 2.446146 20 C 3.237318 2.308312 3.613262 3.042919 3.301062 21 H 3.212398 2.534120 4.411917 4.074224 4.391322 22 C 3.807482 3.566973 2.385013 2.635821 2.716579 23 H 4.122494 4.361823 2.572694 3.524744 3.620287 11 12 13 14 15 11 H 0.000000 12 C 2.188346 0.000000 13 H 2.315850 1.103106 0.000000 14 H 2.894531 1.109685 1.767415 0.000000 15 C 4.369122 3.321846 4.358728 2.774062 0.000000 16 H 5.430573 4.398672 5.420719 3.773062 1.099090 17 H 3.911219 3.014695 3.917988 2.281003 1.098666 18 O 4.571134 2.924514 3.918466 2.454667 1.442708 19 O 3.946475 3.480962 4.558883 3.368511 1.446184 20 C 4.099788 2.604127 3.605981 2.724038 2.364136 21 H 5.094892 3.523174 4.418372 3.650980 3.154430 22 C 3.658053 3.030585 4.081366 3.310539 2.359996 23 H 4.445171 4.045366 5.052684 4.394724 3.171355 16 17 18 19 20 16 H 0.000000 17 H 1.858788 0.000000 18 O 2.065016 2.082176 0.000000 19 O 2.066732 2.082133 2.321766 0.000000 20 C 3.132027 3.002513 1.445318 2.371470 0.000000 21 H 3.672555 3.931738 2.035245 3.193133 1.096168 22 C 3.124177 2.999869 2.371942 1.434839 1.529550 23 H 3.695370 3.938340 3.216180 2.038972 2.293144 21 22 23 21 H 0.000000 22 C 2.279038 0.000000 23 H 2.636160 1.090045 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): 1.9441431 1.1330700 1.0494874 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 385.5444116247 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000219 0.000023 0.000177 Rot= 1.000000 -0.000007 0.000022 0.000005 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) = -0.784650796085E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.28D-05 Max=4.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.09D-06 Max=7.81D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.33D-07 Max=2.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=4.86D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.93D-09 Max=7.67D-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 -0.001037719 0.002431223 -0.002640425 2 6 -0.001133519 -0.001496241 -0.003034452 3 6 -0.042442009 -0.010539856 -0.023172365 4 6 -0.052909192 0.014969924 -0.027778214 5 1 0.002108880 -0.001016799 0.003672039 6 1 0.001927364 0.000902489 0.003559593 7 1 -0.000965693 -0.000552645 -0.000556394 8 1 -0.001660935 0.000800084 -0.000893425 9 6 -0.000646466 0.000536268 -0.001397558 10 1 0.000679886 0.000062481 0.002008346 11 1 0.001607967 -0.000408763 -0.002359637 12 6 -0.000419616 0.000162385 -0.001807683 13 1 0.001384807 0.000673000 -0.002223575 14 1 0.000717348 -0.000063263 0.001681137 15 6 0.006164722 -0.000151326 -0.002898089 16 1 0.000542575 -0.000008200 -0.000422139 17 1 0.000140304 0.000016496 -0.000169768 18 8 0.005052480 -0.001822032 -0.002921547 19 8 0.005088561 0.001768877 -0.002485765 20 6 0.034544867 0.008790297 0.030123891 21 1 -0.000525158 -0.002703304 -0.000108852 22 6 0.042752599 -0.015107082 0.033879278 23 1 -0.000972053 0.002755985 -0.000054395 ------------------------------------------------------------------- Cartesian Forces: Max 0.052909192 RMS 0.013110589 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 = 0.000005092 at pt 29 Maximum DWI gradient std dev = 0.001371610 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 = 2.57860 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079760 -0.605913 -0.728365 2 6 0 2.031866 0.736209 -0.679412 3 6 0 0.877562 1.310541 0.081594 4 6 0 0.980949 -1.309079 -0.010362 5 1 0 2.776627 -1.173706 -1.330231 6 1 0 2.687791 1.396408 -1.229385 7 1 0 0.871929 2.412104 0.117662 8 1 0 1.001660 -2.403059 -0.093642 9 6 0 0.744050 -0.834804 1.424671 10 1 0 -0.232375 -1.252230 1.750624 11 1 0 1.493909 -1.236173 2.126583 12 6 0 0.709301 0.705051 1.485784 13 1 0 1.473184 1.083378 2.185217 14 1 0 -0.267729 1.050234 1.882322 15 6 0 -2.325893 -0.044896 0.369544 16 1 0 -3.367628 -0.041509 0.018718 17 1 0 -2.194456 -0.101830 1.458938 18 8 0 -1.688317 1.149602 -0.126214 19 8 0 -1.656705 -1.167868 -0.246785 20 6 0 -0.464616 0.805865 -0.819444 21 1 0 -0.493766 1.382958 -1.753190 22 6 0 -0.452766 -0.729328 -0.900689 23 1 0 -0.434292 -1.227289 -1.872918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343868 0.000000 3 C 2.402938 1.497132 0.000000 4 C 1.489080 2.394840 2.623272 0.000000 5 H 1.081783 2.150816 3.430916 2.232676 0.000000 6 H 2.151746 1.081004 2.236731 3.423301 2.573625 7 H 3.359025 2.188471 1.102168 3.724981 4.310720 8 H 2.189728 3.355511 3.719803 1.097340 2.488167 9 C 2.544027 2.924673 2.534597 1.529828 3.440307 10 H 3.450954 3.871144 3.253524 2.139266 4.307196 11 H 2.981808 3.471786 3.323795 2.198858 3.687660 12 C 2.915346 2.537365 1.538402 2.523681 3.966549 13 H 3.422076 2.939175 2.198090 3.284314 4.376274 14 H 3.881909 3.456766 2.149901 3.272279 4.953233 15 C 4.574924 4.549779 3.490308 3.560575 5.495376 16 H 5.527271 5.499705 4.455741 4.529646 6.391667 17 H 4.827766 4.810057 3.650912 3.701282 5.800005 18 O 4.200337 3.783739 2.579306 3.630912 5.175244 19 O 3.809053 4.173515 3.559895 2.651990 4.563806 20 C 2.911231 2.501376 1.693520 2.686496 3.832136 21 H 3.410119 2.819592 2.291772 3.529774 4.172637 22 C 2.541381 2.893123 2.625970 1.784470 3.288003 23 H 2.831355 3.370714 3.461453 2.340665 3.256898 6 7 8 9 10 6 H 0.000000 7 H 2.478614 0.000000 8 H 4.309164 4.821543 0.000000 9 C 3.974977 3.502433 2.197967 0.000000 10 H 4.941974 4.160937 2.499713 1.110809 0.000000 11 H 4.429261 4.211003 2.556038 1.102754 1.766823 12 C 3.429947 2.193681 3.498629 1.541459 2.188114 13 H 3.637687 2.530179 4.191752 2.188491 2.924529 14 H 4.305538 2.503505 4.176244 2.187809 2.306498 15 C 5.456276 4.040589 4.104641 3.340928 2.783497 16 H 6.347713 4.899373 4.967918 4.417229 3.780892 17 H 5.771319 4.185881 4.233357 3.028736 2.293090 18 O 4.519759 2.865004 4.456281 3.501360 3.378030 19 O 5.139616 4.398069 2.935311 2.944201 2.454684 20 C 3.233336 2.290093 3.601936 3.031290 3.300748 21 H 3.224416 2.534631 4.395945 4.068102 4.391954 22 C 3.806559 3.558153 2.359673 2.617402 2.711358 23 H 4.128598 4.349000 2.571034 3.523723 3.629249 11 12 13 14 15 11 H 0.000000 12 C 2.189653 0.000000 13 H 2.320385 1.102658 0.000000 14 H 2.896669 1.109496 1.767377 0.000000 15 C 4.370036 3.319761 4.359204 2.779181 0.000000 16 H 5.431837 4.396701 5.421490 3.778134 1.099228 17 H 3.916187 3.013898 3.922217 2.284465 1.098770 18 O 4.570950 2.923138 3.916911 2.462146 1.441910 19 O 3.945112 3.479598 4.558393 3.373770 1.445248 20 C 4.084705 2.588885 3.586095 2.719930 2.366820 21 H 5.085602 3.521063 4.412448 3.657697 3.146658 22 C 3.634669 3.017134 4.064236 3.308509 2.364433 23 H 4.440051 4.040126 5.044414 4.395075 3.163043 16 17 18 19 20 16 H 0.000000 17 H 1.858548 0.000000 18 O 2.063937 2.082058 0.000000 19 O 2.065534 2.082091 2.320820 0.000000 20 C 3.138158 3.001213 1.447814 2.375844 0.000000 21 H 3.664403 3.926157 2.031861 3.182515 1.098075 22 C 3.132862 2.999180 2.378398 1.438533 1.537387 23 H 3.686301 3.932696 3.205178 2.035223 2.290074 21 22 23 21 H 0.000000 22 C 2.278200 0.000000 23 H 2.613668 1.092490 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): 1.9507087 1.1379686 1.0528548 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 385.9234574561 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000263 0.000021 0.000198 Rot= 1.000000 -0.000005 0.000024 0.000005 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) = -0.865488759669E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=9.74D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.10D-06 Max=6.81D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.98D-07 Max=2.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.52D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=6.23D-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 -0.002164826 0.001846834 -0.001852875 2 6 -0.001839828 -0.000964471 -0.002157247 3 6 -0.037436458 -0.008961137 -0.020534054 4 6 -0.049764760 0.014166595 -0.026389935 5 1 0.001895535 -0.000981658 0.003669149 6 1 0.001772032 0.000829076 0.003517798 7 1 -0.001062934 -0.000481913 -0.000586218 8 1 -0.001776265 0.000776989 -0.000931723 9 6 -0.000876458 0.000606502 -0.002133635 10 1 0.000753034 0.000009287 0.002016915 11 1 0.001681920 -0.000372000 -0.002527277 12 6 -0.000460485 0.000209862 -0.002223437 13 1 0.001411911 0.000613549 -0.002264816 14 1 0.000763720 0.000002490 0.001638796 15 6 0.006314512 -0.000238401 -0.002847329 16 1 0.000562214 -0.000028641 -0.000430079 17 1 0.000163712 0.000026140 -0.000171031 18 8 0.005559278 -0.001793474 -0.002866732 19 8 0.005753294 0.001531623 -0.002287830 20 6 0.030094474 0.006486065 0.027127156 21 1 -0.000195579 -0.002549999 0.000027741 22 6 0.039353461 -0.013241285 0.031982658 23 1 -0.000501503 0.002507964 0.000224006 ------------------------------------------------------------------- Cartesian Forces: Max 0.049764760 RMS 0.012007899 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 = 0.000005373 at pt 19 Maximum DWI gradient std dev = 0.001396228 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 = 2.83646 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078671 -0.605254 -0.728938 2 6 0 2.031011 0.735895 -0.680085 3 6 0 0.863700 1.307323 0.073998 4 6 0 0.961852 -1.303651 -0.020507 5 1 0 2.785223 -1.178368 -1.313055 6 1 0 2.695958 1.400247 -1.212991 7 1 0 0.866749 2.410076 0.114860 8 1 0 0.993039 -2.399516 -0.098116 9 6 0 0.743669 -0.834547 1.423676 10 1 0 -0.228701 -1.252336 1.760171 11 1 0 1.502093 -1.237847 2.114358 12 6 0 0.709130 0.705147 1.484830 13 1 0 1.479957 1.086112 2.174560 14 1 0 -0.264056 1.050416 1.889955 15 6 0 -2.323359 -0.045012 0.368427 16 1 0 -3.364924 -0.041702 0.016667 17 1 0 -2.193618 -0.101684 1.458131 18 8 0 -1.686594 1.149074 -0.127057 19 8 0 -1.654898 -1.167457 -0.247430 20 6 0 -0.453564 0.808010 -0.809292 21 1 0 -0.494077 1.371367 -1.753058 22 6 0 -0.437876 -0.734220 -0.888410 23 1 0 -0.435715 -1.216171 -1.871634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342884 0.000000 3 C 2.403916 1.502594 0.000000 4 C 1.495633 2.395389 2.614527 0.000000 5 H 1.081142 2.152646 3.434360 2.238539 0.000000 6 H 2.153459 1.080513 2.241015 3.426399 2.582099 7 H 3.357524 2.188682 1.103514 3.717410 4.312356 8 H 2.189956 3.353636 3.713086 1.099052 2.485801 9 C 2.543335 2.923927 2.534491 1.534056 3.431596 10 H 3.455191 3.874817 3.253978 2.142630 4.305105 11 H 2.969335 3.461838 3.323929 2.203143 3.660208 12 C 2.914371 2.536764 1.541737 2.522930 3.960549 13 H 3.413133 2.928363 2.200242 3.285988 4.358330 14 H 3.884355 3.459966 2.153029 3.270222 4.952257 15 C 4.571209 4.546398 3.474600 3.539499 5.496316 16 H 5.523245 5.496020 4.438965 4.507204 6.394097 17 H 4.825899 4.808430 3.639823 3.686202 5.798929 18 O 4.197278 3.781156 2.563097 3.611299 5.178873 19 O 3.806239 4.170835 3.545587 2.630099 4.566218 20 C 2.901032 2.488977 1.662739 2.661709 3.832651 21 H 3.402188 2.816232 2.277234 3.503881 4.177147 22 C 2.524891 2.880979 2.605423 1.742627 3.281152 23 H 2.828624 3.363791 3.441220 2.321103 3.269233 6 7 8 9 10 6 H 0.000000 7 H 2.475671 0.000000 8 H 4.310578 4.815961 0.000000 9 C 3.969603 3.500818 2.197081 0.000000 10 H 4.942623 4.161769 2.502379 1.110531 0.000000 11 H 4.410908 4.208206 2.550226 1.102225 1.766722 12 C 3.421825 2.192817 3.496463 1.541295 2.187939 13 H 3.612871 2.524137 4.189480 2.189721 2.925674 14 H 4.302597 2.505665 4.175493 2.187695 2.306678 15 C 5.457399 4.033429 4.093879 3.338199 2.789655 16 H 6.350242 4.891617 4.956238 4.414613 3.786996 17 H 5.770498 4.180809 4.225721 3.027528 2.296982 18 O 4.522069 2.858008 4.446770 3.499386 3.384354 19 O 5.143478 4.391891 2.924351 2.942201 2.464083 20 C 3.230048 2.272422 3.589798 3.019521 3.301171 21 H 3.235558 2.533749 4.378345 4.060752 4.392837 22 C 3.805551 3.548971 2.333515 2.598433 2.706877 23 H 4.133623 4.335003 2.566517 3.520746 3.637881 11 12 13 14 15 11 H 0.000000 12 C 2.190964 0.000000 13 H 2.324844 1.102287 0.000000 14 H 2.899274 1.109246 1.767443 0.000000 15 C 4.370951 3.317391 4.359675 2.784913 0.000000 16 H 5.433132 4.394451 5.422300 3.783823 1.099365 17 H 3.921706 3.012911 3.926739 2.288453 1.098863 18 O 4.570455 2.921428 3.915156 2.470160 1.441117 19 O 3.943296 3.477930 4.557622 3.379618 1.444301 20 C 4.069135 2.573991 3.566401 2.716728 2.368713 21 H 5.074406 3.517879 4.405038 3.664351 3.138965 22 C 3.610227 3.003276 4.046415 3.306728 2.368479 23 H 4.432122 4.033359 5.034083 4.395048 3.154788 16 17 18 19 20 16 H 0.000000 17 H 1.858326 0.000000 18 O 2.062861 2.081896 0.000000 19 O 2.064282 2.082074 2.319873 0.000000 20 C 3.143284 2.999423 1.449873 2.379362 0.000000 21 H 3.656563 3.920466 2.028642 3.171758 1.099867 22 C 3.141075 2.998164 2.384481 1.442114 1.544337 23 H 3.677679 3.926785 3.194156 2.031458 2.286088 21 22 23 21 H 0.000000 22 C 2.276899 0.000000 23 H 2.590911 1.094994 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): 1.9576260 1.1431615 1.0563772 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 386.3327273889 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000312 0.000016 0.000217 Rot= 1.000000 -0.000003 0.000025 0.000005 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) = -0.938674840447E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.42D-06 Max=6.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.56D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.12D-08 Max=2.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.24D-09 Max=4.30D-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 -0.003213878 0.001381930 -0.001068811 2 6 -0.002356167 -0.000545209 -0.001256035 3 6 -0.031620933 -0.007004971 -0.017272062 4 6 -0.045243832 0.012776264 -0.024040402 5 1 0.001637606 -0.000924944 0.003588733 6 1 0.001596480 0.000728543 0.003403386 7 1 -0.001102522 -0.000377037 -0.000586718 8 1 -0.001828424 0.000712107 -0.000938417 9 6 -0.001011650 0.000659225 -0.002786394 10 1 0.000816470 -0.000043552 0.001972567 11 1 0.001713028 -0.000315890 -0.002629313 12 6 -0.000376870 0.000283502 -0.002500480 13 1 0.001401520 0.000522951 -0.002225174 14 1 0.000795554 0.000067716 0.001553044 15 6 0.006339452 -0.000343804 -0.002733881 16 1 0.000571416 -0.000052029 -0.000429435 17 1 0.000187194 0.000035343 -0.000168820 18 8 0.005902952 -0.001727443 -0.002755588 19 8 0.006276152 0.001208621 -0.002018493 20 6 0.024925126 0.004240104 0.023383058 21 1 0.000051779 -0.002360033 0.000087343 22 6 0.034655851 -0.011132184 0.029017816 23 1 -0.000116305 0.002210789 0.000404077 ------------------------------------------------------------------- Cartesian Forces: Max 0.045243832 RMS 0.010588867 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 = 0.000005800 at pt 19 Maximum DWI gradient std dev = 0.001567955 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 = 3.09431 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076956 -0.604689 -0.729232 2 6 0 2.029835 0.735706 -0.680434 3 6 0 0.850579 1.304594 0.066875 4 6 0 0.942297 -1.298189 -0.030871 5 1 0 2.793623 -1.183376 -1.294009 6 1 0 2.704374 1.404058 -1.194996 7 1 0 0.860739 2.408389 0.111717 8 1 0 0.983034 -2.395908 -0.103196 9 6 0 0.743196 -0.834230 1.422257 10 1 0 -0.224186 -1.252747 1.770765 11 1 0 1.511577 -1.239420 2.099991 12 6 0 0.709003 0.705299 1.483638 13 1 0 1.487600 1.088681 2.162774 14 1 0 -0.259711 1.050978 1.898154 15 6 0 -2.320467 -0.045199 0.367210 16 1 0 -3.361799 -0.042057 0.014340 17 1 0 -2.192524 -0.101470 1.457227 18 8 0 -1.684527 1.148498 -0.127979 19 8 0 -1.652672 -1.167114 -0.248065 20 6 0 -0.443356 0.809476 -0.799495 21 1 0 -0.493310 1.359179 -1.752758 22 6 0 -0.423215 -0.738818 -0.875917 23 1 0 -0.435528 -1.205112 -1.869432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342111 0.000000 3 C 2.404818 1.507564 0.000000 4 C 1.502032 2.396121 2.606232 0.000000 5 H 1.080492 2.154697 3.437647 2.244127 0.000000 6 H 2.155378 1.080034 2.244720 3.429612 2.590865 7 H 3.356340 2.189100 1.104752 3.710216 4.314265 8 H 2.190217 3.352014 3.706776 1.100853 2.483244 9 C 2.541753 2.922575 2.534395 1.538337 3.421148 10 H 3.459078 3.878522 3.255512 2.146775 4.301723 11 H 2.954156 3.449707 3.323024 2.206379 3.628501 12 C 2.912758 2.535494 1.544803 2.522326 3.953234 13 H 3.402725 2.915894 2.201183 3.287336 4.337889 14 H 3.886439 3.462735 2.156536 3.268723 4.950262 15 C 4.566458 4.542300 3.459432 3.517681 5.496272 16 H 5.518108 5.491570 4.422709 4.483877 6.395592 17 H 4.823100 4.806118 3.629128 3.670650 5.796678 18 O 4.193319 3.777842 2.547371 3.591087 5.181804 19 O 3.802364 4.167556 3.531967 2.607339 4.567691 20 C 2.890809 2.477154 1.634016 2.636867 3.833280 21 H 3.392736 2.811558 2.262760 3.476703 4.180785 22 C 2.508060 2.868778 2.585912 1.700476 3.274214 23 H 2.823675 3.355369 3.420816 2.299428 3.280092 6 7 8 9 10 6 H 0.000000 7 H 2.472887 0.000000 8 H 4.312167 4.810656 0.000000 9 C 3.963100 3.499416 2.196217 0.000000 10 H 4.942754 4.163343 2.505180 1.110154 0.000000 11 H 4.389497 4.205156 2.543787 1.101777 1.766759 12 C 3.412455 2.192192 3.494370 1.541131 2.187974 13 H 3.585334 2.518217 4.187071 2.190910 2.926801 14 H 4.298610 2.507854 4.175026 2.187764 2.307518 15 C 5.458009 4.025598 4.081695 3.334925 2.796880 16 H 6.352338 4.883032 4.942874 4.411434 3.794129 17 H 5.768926 4.175189 4.217052 3.025989 2.301761 18 O 4.523969 2.850116 4.436137 3.496896 3.391726 19 O 5.146985 4.385305 2.911678 2.939553 2.474587 20 C 3.227717 2.255548 3.576857 3.007633 3.302581 21 H 3.246275 2.531908 4.359051 4.052248 4.394292 22 C 3.804674 3.539615 2.306638 2.578996 2.703454 23 H 4.137828 4.320029 2.559278 3.515987 3.646638 11 12 13 14 15 11 H 0.000000 12 C 2.192248 0.000000 13 H 2.329071 1.102007 0.000000 14 H 2.902434 1.108930 1.767637 0.000000 15 C 4.371871 3.314716 4.360172 2.791434 0.000000 16 H 5.434465 4.391903 5.423191 3.790308 1.099500 17 H 3.927905 3.011716 3.931611 2.293102 1.098941 18 O 4.569582 2.919370 3.913248 2.478876 1.440327 19 O 3.940947 3.475951 4.556540 3.386226 1.443332 20 C 4.052994 2.559586 3.547052 2.714657 2.369645 21 H 5.061222 3.513884 4.396426 3.671337 3.131301 22 C 3.584697 2.989129 4.027978 3.305386 2.371927 23 H 4.421393 4.025258 5.021811 4.394947 3.146579 16 17 18 19 20 16 H 0.000000 17 H 1.858132 0.000000 18 O 2.061775 2.081671 0.000000 19 O 2.062940 2.082080 2.318942 0.000000 20 C 3.147181 2.997033 1.451336 2.381896 0.000000 21 H 3.648880 3.914694 2.025659 3.160756 1.101535 22 C 3.148541 2.996702 2.390038 1.445406 1.550310 23 H 3.669380 3.920678 3.183101 2.027736 2.281094 21 22 23 21 H 0.000000 22 C 2.274942 0.000000 23 H 2.567594 1.097567 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): 1.9648708 1.1486996 1.0600766 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 386.7736501185 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000368 0.000007 0.000235 Rot= 1.000000 -0.000001 0.000027 0.000005 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) = -0.100221507542 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=9.42D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.04D-06 Max=5.62D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.31D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.07D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.45D-08 Max=2.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.61D-09 Max=3.40D-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 -0.004129639 0.001001578 -0.000282236 2 6 -0.002658474 -0.000208243 -0.000317172 3 6 -0.025166829 -0.004751074 -0.013533244 4 6 -0.039118251 0.010712816 -0.020619744 5 1 0.001335868 -0.000839150 0.003409437 6 1 0.001401111 0.000596341 0.003201600 7 1 -0.001079640 -0.000244218 -0.000555626 8 1 -0.001802333 0.000599697 -0.000904488 9 6 -0.001013804 0.000687918 -0.003295285 10 1 0.000865432 -0.000091731 0.001865980 11 1 0.001688835 -0.000237318 -0.002640720 12 6 -0.000151439 0.000386896 -0.002611204 13 1 0.001348076 0.000401360 -0.002092203 14 1 0.000809465 0.000127886 0.001421933 15 6 0.006199963 -0.000466821 -0.002544651 16 1 0.000565939 -0.000076735 -0.000416702 17 1 0.000210018 0.000042469 -0.000162114 18 8 0.006024958 -0.001610605 -0.002575029 19 8 0.006571684 0.000787705 -0.001664831 20 6 0.019220437 0.002149694 0.018957630 21 1 0.000213993 -0.002123784 0.000079903 22 6 0.028505820 -0.008715381 0.024803471 23 1 0.000158809 0.001870700 0.000475296 ------------------------------------------------------------------- Cartesian Forces: Max 0.039118251 RMS 0.008840856 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 = 0.000006302 at pt 19 Maximum DWI gradient std dev = 0.001995736 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 = 0.25782 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 2.074388 -0.604194 -0.729137 2 6 0 2.028286 0.735644 -0.680309 3 6 0 0.838279 1.302581 0.060350 4 6 0 0.922285 -1.292863 -0.041327 5 1 0 2.801814 -1.188852 -1.272369 6 1 0 2.713351 1.407763 -1.174709 7 1 0 0.853758 2.407274 0.108190 8 1 0 0.971277 -2.392400 -0.109017 9 6 0 0.742668 -0.833831 1.420286 10 1 0 -0.218448 -1.253563 1.782795 11 1 0 1.522863 -1.240754 2.082794 12 6 0 0.709021 0.705553 1.482168 13 1 0 1.496465 1.090917 2.149617 14 1 0 -0.254394 1.052047 1.907161 15 6 0 -2.317064 -0.045500 0.365855 16 1 0 -3.358078 -0.042655 0.011633 17 1 0 -2.191034 -0.101176 1.456185 18 8 0 -1.682006 1.147856 -0.129011 19 8 0 -1.649890 -1.166897 -0.248670 20 6 0 -0.434168 0.810173 -0.790171 21 1 0 -0.491567 1.346061 -1.752623 22 6 0 -0.409147 -0.743003 -0.863387 23 1 0 -0.433887 -1.193978 -1.866616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341520 0.000000 3 C 2.405629 1.511989 0.000000 4 C 1.508208 2.397161 2.598794 0.000000 5 H 1.079848 2.156980 3.440763 2.249202 0.000000 6 H 2.157494 1.079578 2.247739 3.433054 2.599956 7 H 3.355591 2.189884 1.105836 3.703791 4.316593 8 H 2.190681 3.350866 3.701251 1.102707 2.480480 9 C 2.538944 2.920372 2.534330 1.542493 3.408301 10 H 3.462453 3.882221 3.258429 2.151798 4.296533 11 H 2.935362 3.434581 3.320767 2.208008 3.591034 12 C 2.910247 2.533313 1.547487 2.521941 3.944113 13 H 3.390372 2.901299 2.200692 3.288210 4.314078 14 H 3.887986 3.464930 2.160419 3.267994 4.946862 15 C 4.560264 4.537258 3.444829 3.495010 5.494902 16 H 5.511421 5.486114 4.406977 4.459522 6.395834 17 H 4.818972 4.802868 3.618788 3.654506 5.792804 18 O 4.188118 3.773608 2.532121 3.570313 5.183832 19 O 3.797069 4.163526 3.519205 2.583591 4.567943 20 C 2.880454 2.466030 1.607786 2.612182 3.834083 21 H 3.381589 2.805730 2.248834 3.448396 4.183633 22 C 2.491032 2.856745 2.567835 1.658566 3.267464 23 H 2.816585 3.345603 3.400649 2.276107 3.289820 6 7 8 9 10 6 H 0.000000 7 H 2.470412 0.000000 8 H 4.314135 4.806023 0.000000 9 C 3.955040 3.498385 2.195488 0.000000 10 H 4.942159 4.166012 2.508256 1.109653 0.000000 11 H 4.363856 4.201770 2.536645 1.101457 1.767010 12 C 3.401387 2.191944 3.492558 1.540995 2.188312 13 H 3.554202 2.512627 4.184584 2.191983 2.927809 14 H 4.293247 2.510167 4.175100 2.188085 2.309242 15 C 5.458057 4.017039 4.067755 3.330954 2.805588 16 H 6.354004 4.873504 4.927390 4.407537 3.802709 17 H 5.766411 4.168953 4.207110 3.024017 2.307762 18 O 4.525506 2.841214 4.424220 3.493773 3.400562 19 O 5.150174 4.378390 2.896873 2.936100 2.486642 20 C 3.226742 2.239763 3.563105 2.995633 3.305404 21 H 3.257191 2.529564 4.337908 4.042601 4.396797 22 C 3.804302 3.530316 2.279288 2.559315 2.701725 23 H 4.141606 4.304289 2.549481 3.509660 3.656250 11 12 13 14 15 11 H 0.000000 12 C 2.193445 0.000000 13 H 2.332778 1.101844 0.000000 14 H 2.906274 1.108533 1.767994 0.000000 15 C 4.372820 3.311711 4.360763 2.799079 0.000000 16 H 5.435875 4.389030 5.424256 3.797928 1.099632 17 H 3.935011 3.010284 3.936951 2.298669 1.099000 18 O 4.568230 2.916941 3.911274 2.488625 1.439545 19 O 3.937962 3.473663 4.555113 3.393926 1.442322 20 C 4.036113 2.545851 3.528246 2.714116 2.369361 21 H 5.045787 3.509350 4.386895 3.679227 3.123593 22 C 3.558146 2.974936 4.009091 3.304859 2.374383 23 H 4.407823 4.016069 5.007707 4.395252 3.138357 16 17 18 19 20 16 H 0.000000 17 H 1.857995 0.000000 18 O 2.060659 2.081354 0.000000 19 O 2.061452 2.082097 2.318066 0.000000 20 C 3.149516 2.993869 1.451985 2.383276 0.000000 21 H 3.641156 3.908853 2.023004 3.149372 1.103079 22 C 3.154733 2.994575 2.394750 1.448104 1.555102 23 H 3.661182 3.914433 3.171949 2.024140 2.274940 21 22 23 21 H 0.000000 22 C 2.271942 0.000000 23 H 2.543250 1.100208 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): 1.9724102 1.1546758 1.0639918 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 387.2489754170 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000439 -0.000005 0.000255 Rot= 1.000000 0.000001 0.000028 0.000006 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) = -0.105406577300 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=9.39D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.79D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=2.95D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.69D-09 Max=3.57D-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 -0.004813853 0.000674434 0.000516790 2 6 -0.002712290 0.000062940 0.000672880 3 6 -0.018339819 -0.002340841 -0.009534541 4 6 -0.031195323 0.007912925 -0.016061180 5 1 0.000990613 -0.000709958 0.003096433 6 1 0.001180897 0.000425627 0.002888397 7 1 -0.000989338 -0.000094484 -0.000491128 8 1 -0.001676237 0.000435759 -0.000817380 9 6 -0.000822993 0.000680560 -0.003571730 10 1 0.000892206 -0.000128693 0.001680945 11 1 0.001587950 -0.000131134 -0.002520971 12 6 0.000232657 0.000522127 -0.002524769 13 1 0.001242110 0.000250860 -0.001850549 14 1 0.000800210 0.000176730 0.001240630 15 6 0.005827105 -0.000598496 -0.002253890 16 1 0.000538464 -0.000099384 -0.000385434 17 1 0.000230685 0.000044607 -0.000149000 18 8 0.005836284 -0.001420867 -0.002300830 19 8 0.006508252 0.000252659 -0.001207776 20 6 0.013262606 0.000375456 0.013957061 21 1 0.000291697 -0.001818250 0.000022240 22 6 0.020828205 -0.005963118 0.019164630 23 1 0.000299912 0.001490543 0.000429172 ------------------------------------------------------------------- Cartesian Forces: Max 0.031195323 RMS 0.006770550 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 = 0.000006719 at pt 19 Maximum DWI gradient std dev = 0.002960217 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.60987 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070516 -0.603758 -0.728372 2 6 0 2.026250 0.735736 -0.679345 3 6 0 0.826880 1.301692 0.054586 4 6 0 0.901918 -1.288061 -0.051603 5 1 0 2.809741 -1.194920 -1.246885 6 1 0 2.723477 1.411138 -1.150851 7 1 0 0.845470 2.407128 0.104165 8 1 0 0.957092 -2.389340 -0.115786 9 6 0 0.742206 -0.833310 1.417528 10 1 0 -0.210722 -1.254960 1.796985 11 1 0 1.536907 -1.241503 2.061609 12 6 0 0.709411 0.706012 1.480328 13 1 0 1.507271 1.092485 2.134643 14 1 0 -0.247478 1.053872 1.917463 15 6 0 -2.312871 -0.046005 0.364299 16 1 0 -3.353442 -0.043636 0.008384 17 1 0 -2.188846 -0.100802 1.454938 18 8 0 -1.678826 1.147128 -0.130213 19 8 0 -1.646313 -1.166953 -0.249189 20 6 0 -0.426266 0.809965 -0.781565 21 1 0 -0.488885 1.331595 -1.753118 22 6 0 -0.396482 -0.746483 -0.851317 23 1 0 -0.431094 -1.182546 -1.863739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341121 0.000000 3 C 2.406324 1.515734 0.000000 4 C 1.513905 2.398736 2.593016 0.000000 5 H 1.079251 2.159489 3.443637 2.253256 0.000000 6 H 2.159781 1.079172 2.249919 3.436874 2.609254 7 H 3.355487 2.191275 1.106703 3.698902 4.319543 8 H 2.191638 3.350641 3.697256 1.104526 2.477566 9 C 2.534164 2.916770 2.534367 1.546174 3.391838 10 H 3.464900 3.885758 3.263287 2.157855 4.288583 11 H 2.911263 3.414931 3.316643 2.207043 3.545195 12 C 2.906279 2.529651 1.549637 2.521944 3.932254 13 H 3.375106 2.883597 2.198485 3.288331 4.285251 14 H 3.888608 3.466188 2.164710 3.268483 4.941331 15 C 4.551823 4.530815 3.430779 3.471390 5.491546 16 H 5.502351 5.479186 4.391713 4.433992 6.394215 17 H 4.812688 4.798124 3.608681 3.637592 5.786434 18 O 4.181023 3.768073 2.517261 3.549164 5.184533 19 O 3.789673 4.158483 3.507588 2.558748 4.566465 20 C 2.869732 2.455768 1.584714 2.588172 3.835079 21 H 3.368416 2.798918 2.236051 3.419370 4.185748 22 C 2.474179 2.845378 2.551920 1.618238 3.261509 23 H 2.807509 3.334837 3.381407 2.252087 3.299042 6 7 8 9 10 6 H 0.000000 7 H 2.468598 0.000000 8 H 4.316841 4.802807 0.000000 9 C 3.944560 3.498003 2.195099 0.000000 10 H 4.940378 4.170380 2.511832 1.108985 0.000000 11 H 4.331785 4.197879 2.528787 1.101368 1.767601 12 C 3.387738 2.192290 3.491437 1.540951 2.189138 13 H 3.517836 2.507809 4.182133 2.192775 2.928482 14 H 4.285879 2.512745 4.176218 2.188804 2.312265 15 C 5.457449 4.007574 4.051464 3.326054 2.816592 16 H 6.355245 4.862745 4.909017 4.402682 3.813540 17 H 5.762553 4.161895 4.195415 3.021429 2.315610 18 O 4.526773 2.831007 4.410768 3.489847 3.411663 19 O 5.153117 4.371258 2.879192 2.931601 2.501098 20 C 3.227795 2.225479 3.548591 2.983570 3.310482 21 H 3.269299 2.527207 4.314750 4.031798 4.401235 22 C 3.805154 3.521456 2.252143 2.540041 2.703064 23 H 4.145688 4.288126 2.537470 3.502188 3.668066 11 12 13 14 15 11 H 0.000000 12 C 2.194414 0.000000 13 H 2.335319 1.101849 0.000000 14 H 2.910937 1.108029 1.768559 0.000000 15 C 4.373885 3.308358 4.361624 2.808540 0.000000 16 H 5.437475 4.385814 5.425706 3.807378 1.099759 17 H 3.943410 3.008568 3.942995 2.305669 1.099035 18 O 4.566243 2.914121 3.909446 2.500086 1.438791 19 O 3.934238 3.471118 4.553329 3.403407 1.441246 20 C 4.018234 2.533126 3.510363 2.715917 2.367481 21 H 5.027605 3.504631 4.376814 3.688980 3.115793 22 C 3.531030 2.961302 3.990242 3.305997 2.375066 23 H 4.391453 4.006269 4.992002 4.396904 3.130010 16 17 18 19 20 16 H 0.000000 17 H 1.857975 0.000000 18 O 2.059483 2.080901 0.000000 19 O 2.059726 2.082082 2.317365 0.000000 20 C 3.149764 2.989670 1.451497 2.383305 0.000000 21 H 3.633159 3.902980 2.020844 3.137545 1.104507 22 C 3.158590 2.991368 2.397949 1.449631 1.558295 23 H 3.652681 3.908130 3.160590 2.020835 2.267428 21 22 23 21 H 0.000000 22 C 2.267199 0.000000 23 H 2.517237 1.102882 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): 1.9801441 1.1612555 1.0681810 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 387.7617112939 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000544 -0.000024 0.000281 Rot= 1.000000 0.000003 0.000027 0.000009 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) = -0.109238574050 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.97D-06 Max=5.45D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.91D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.08D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.71D-09 Max=3.71D-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 -0.005072361 0.000368817 0.001329423 2 6 -0.002458029 0.000262568 0.001711336 3 6 -0.011569951 -0.000037262 -0.005610869 4 6 -0.021558468 0.004453641 -0.010510368 5 1 0.000603733 -0.000512914 0.002592418 6 1 0.000920247 0.000208386 0.002424723 7 1 -0.000824924 0.000051747 -0.000391548 8 1 -0.001418519 0.000225850 -0.000659885 9 6 -0.000347532 0.000617154 -0.003468718 10 1 0.000882775 -0.000141709 0.001389064 11 1 0.001370939 0.000007708 -0.002203786 12 6 0.000782479 0.000682211 -0.002199467 13 1 0.001066023 0.000081124 -0.001482770 14 1 0.000758163 0.000203046 0.000999118 15 6 0.005097327 -0.000710564 -0.001813557 16 1 0.000475623 -0.000112748 -0.000323112 17 1 0.000245216 0.000037045 -0.000125750 18 8 0.005184042 -0.001125253 -0.001890013 19 8 0.005865487 -0.000407908 -0.000623065 20 6 0.007505572 -0.000812078 0.008564473 21 1 0.000286879 -0.001400135 -0.000057847 22 6 0.011921155 -0.003009382 0.012085032 23 1 0.000284124 0.001070656 0.000265166 ------------------------------------------------------------------- Cartesian Forces: Max 0.021558468 RMS 0.004464328 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 = 0.000006584 at pt 28 Maximum DWI gradient std dev = 0.005239695 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 = 0.25746 NET REACTION COORDINATE UP TO THIS POINT = 3.86733 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064410 -0.603419 -0.726116 2 6 0 2.023520 0.736032 -0.676474 3 6 0 0.816541 1.302789 0.049861 4 6 0 0.881695 -1.284777 -0.061028 5 1 0 2.817054 -1.201412 -1.215752 6 1 0 2.735843 1.413401 -1.121151 7 1 0 0.835209 2.408773 0.099443 8 1 0 0.939368 -2.387591 -0.123672 9 6 0 0.742302 -0.832571 1.413569 10 1 0 -0.199369 -1.257207 1.814561 11 1 0 1.555504 -1.240667 2.034818 12 6 0 0.710815 0.706943 1.477944 13 1 0 1.521523 1.092633 2.117204 14 1 0 -0.237563 1.056945 1.929980 15 6 0 -2.307378 -0.046907 0.362490 16 1 0 -3.347352 -0.045243 0.004480 17 1 0 -2.185220 -0.100427 1.453401 18 8 0 -1.674651 1.146299 -0.131668 19 8 0 -1.641584 -1.167709 -0.249407 20 6 0 -0.420197 0.808773 -0.774501 21 1 0 -0.485284 1.315862 -1.755030 22 6 0 -0.387227 -0.748618 -0.841347 23 1 0 -0.428142 -1.170642 -1.862190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340995 0.000000 3 C 2.406854 1.518411 0.000000 4 C 1.518356 2.401293 2.590761 0.000000 5 H 1.078801 2.161991 3.445991 2.255206 0.000000 6 H 2.162045 1.078875 2.251049 3.441205 2.617783 7 H 3.356455 2.193671 1.107252 3.697327 4.323295 8 H 2.193611 3.352312 3.696499 1.106096 2.474948 9 C 2.525615 2.910380 2.534753 1.548663 3.369565 10 H 3.465137 3.888379 3.271058 2.165016 4.276063 11 H 2.878859 3.387844 3.309878 2.201939 3.487013 12 C 2.899508 2.523005 1.551010 2.522813 3.915872 13 H 3.354965 2.860735 2.194328 3.287272 4.248487 14 H 3.887253 3.465412 2.169429 3.271164 4.932189 15 C 4.539527 4.522070 3.417351 3.447010 5.484846 16 H 5.489308 5.469950 4.376900 4.407445 6.389491 17 H 4.802359 4.790566 3.598543 3.619689 5.775750 18 O 4.170787 3.760532 2.502695 3.528460 5.182895 19 O 3.778897 4.152060 3.497900 2.533007 4.562281 20 C 2.858304 2.446764 1.566252 2.566499 3.836058 21 H 3.353095 2.791699 2.225432 3.391400 4.187234 22 C 2.458635 2.836030 2.539996 1.583201 3.257701 23 H 2.797360 3.324451 3.364972 2.229996 3.309098 6 7 8 9 10 6 H 0.000000 7 H 2.468405 0.000000 8 H 4.320860 4.802681 0.000000 9 C 3.929809 3.498839 2.195457 0.000000 10 H 4.936195 4.177487 2.516195 1.108087 0.000000 11 H 4.289222 4.193200 2.520742 1.101722 1.768719 12 C 3.369735 2.193619 3.491927 1.541181 2.190807 13 H 3.473386 2.504918 4.179999 2.192874 2.928278 14 H 4.275232 2.515780 4.179411 2.190225 2.317343 15 C 5.455985 3.996926 4.031937 3.320028 2.831437 16 H 6.356095 4.850261 4.886612 4.396668 3.828191 17 H 5.756462 4.153587 4.181068 3.017947 2.326409 18 O 4.528010 2.818981 4.395627 3.485018 3.426530 19 O 5.155961 4.364336 2.857487 2.925871 2.519515 20 C 3.232079 2.213555 3.533940 2.972047 3.319680 21 H 3.284353 2.525317 4.290283 4.020292 4.409581 22 C 3.808698 3.514051 2.227362 2.523397 2.710683 23 H 4.151773 4.272736 2.524578 3.494972 3.684878 11 12 13 14 15 11 H 0.000000 12 C 2.194720 0.000000 13 H 2.335002 1.102115 0.000000 14 H 2.916350 1.107366 1.769381 0.000000 15 C 4.375340 3.304848 4.363262 2.821285 0.000000 16 H 5.439605 4.382419 5.428103 3.820098 1.099872 17 H 3.953632 3.006571 3.950185 2.315168 1.099034 18 O 4.563461 2.911071 3.908431 2.514677 1.438151 19 O 3.929933 3.468695 4.551400 3.416151 1.440104 20 C 3.999484 2.522512 3.494684 2.721978 2.363554 21 H 5.006357 3.500508 4.367070 3.702391 3.108224 22 C 3.505516 2.950164 3.973230 3.310999 2.372468 23 H 4.373377 3.997380 4.975860 4.402161 3.121460 16 17 18 19 20 16 H 0.000000 17 H 1.858216 0.000000 18 O 2.058212 2.080253 0.000000 19 O 2.057677 2.081872 2.317238 0.000000 20 C 3.147124 2.984208 1.449418 2.382014 0.000000 21 H 3.624902 3.897395 2.019566 3.126029 1.105809 22 C 3.157927 2.986436 2.398295 1.448945 1.559173 23 H 3.643181 3.902029 3.149080 2.018296 2.258586 21 22 23 21 H 0.000000 22 C 2.259759 0.000000 23 H 2.489468 1.105395 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): 1.9875740 1.1686406 1.0726464 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 388.3011889410 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000712 -0.000046 0.000322 Rot= 1.000000 0.000003 0.000021 0.000015 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) = -0.111643062533 A.U. after 12 cycles NFock= 11 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=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.86D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.10D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.18D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.73D-09 Max=3.57D-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 -0.004498834 0.000060359 0.002062650 2 6 -0.001787172 0.000335589 0.002687059 3 6 -0.005656673 0.001604884 -0.002342499 4 6 -0.011369699 0.000960320 -0.004858396 5 1 0.000195229 -0.000225585 0.001819960 6 1 0.000587533 -0.000049294 0.001761587 7 1 -0.000579897 0.000151341 -0.000257936 8 1 -0.000998068 0.000013977 -0.000418689 9 6 0.000488015 0.000478644 -0.002743358 10 1 0.000808521 -0.000102517 0.000949735 11 1 0.000972060 0.000163681 -0.001603508 12 6 0.001429275 0.000820036 -0.001581336 13 1 0.000788995 -0.000068211 -0.000987605 14 1 0.000663446 0.000182838 0.000683080 15 6 0.003810283 -0.000730890 -0.001147498 16 1 0.000354136 -0.000101747 -0.000206354 17 1 0.000241535 0.000015208 -0.000085373 18 8 0.003811108 -0.000703201 -0.001287305 19 8 0.004297693 -0.001123007 0.000080868 20 6 0.002765349 -0.000996781 0.003247068 21 1 0.000201765 -0.000813893 -0.000113604 22 6 0.003366549 -0.000489392 0.004320724 23 1 0.000108852 0.000617641 0.000020730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011369699 RMS 0.002289723 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 = 0.000004812 at pt 33 Maximum DWI gradient std dev = 0.011046403 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 4.12349 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055319 -0.603425 -0.720399 2 6 0 2.020295 0.736423 -0.668953 3 6 0 0.807899 1.307057 0.046680 4 6 0 0.863623 -1.284948 -0.068217 5 1 0 2.821926 -1.206389 -1.180929 6 1 0 2.751002 1.412254 -1.084867 7 1 0 0.822909 2.413293 0.094168 8 1 0 0.918288 -2.388727 -0.131639 9 6 0 0.744696 -0.831398 1.408348 10 1 0 -0.182429 -1.259844 1.835271 11 1 0 1.579494 -1.236276 2.004132 12 6 0 0.714923 0.708914 1.475025 13 1 0 1.540722 1.090576 2.098174 14 1 0 -0.222697 1.061545 1.945066 15 6 0 -2.300425 -0.048504 0.360851 16 1 0 -3.339922 -0.047513 0.001251 17 1 0 -2.178738 -0.100419 1.451863 18 8 0 -1.669702 1.145438 -0.133331 19 8 0 -1.636050 -1.170197 -0.248654 20 6 0 -0.417154 0.807442 -0.771942 21 1 0 -0.481659 1.303395 -1.759224 22 6 0 -0.385282 -0.748656 -0.838457 23 1 0 -0.428573 -1.159819 -1.865355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341293 0.000000 3 C 2.407157 1.519097 0.000000 4 C 1.519854 2.405143 2.595148 0.000000 5 H 1.078582 2.163157 3.446844 2.253719 0.000000 6 H 2.163278 1.078733 2.251025 3.445385 2.621364 7 H 3.359009 2.197267 1.107357 3.702029 4.327129 8 H 2.196994 3.357036 3.701730 1.106950 2.474424 9 C 2.510233 2.898343 2.535966 1.549224 3.340638 10 H 3.459748 3.886928 3.281583 2.172124 4.257520 11 H 2.837249 3.351302 3.300836 2.193050 3.418939 12 C 2.887695 2.510258 1.551318 2.525706 3.893834 13 H 3.328484 2.830619 2.189183 3.285548 4.203576 14 H 3.881519 3.459741 2.174000 3.277107 4.917835 15 C 4.522118 4.510569 3.405574 3.424047 5.473232 16 H 5.471604 5.458540 4.363639 4.382450 6.380354 17 H 4.785288 4.778079 3.588249 3.601349 5.758594 18 O 4.156796 3.751035 2.489384 3.511232 5.177188 19 O 3.764304 4.144962 3.492405 2.508803 4.554558 20 C 2.847162 2.440658 1.555799 2.552199 3.835939 21 H 3.339368 2.787458 2.219068 3.371766 4.188927 22 C 2.447767 2.832136 2.536356 1.562256 3.257759 23 H 2.791096 3.320251 3.357114 2.217010 3.322101 6 7 8 9 10 6 H 0.000000 7 H 2.471791 0.000000 8 H 4.326077 4.808273 0.000000 9 C 3.908371 3.501601 2.197036 0.000000 10 H 4.926696 4.187371 2.520851 1.106973 0.000000 11 H 4.234272 4.188047 2.515324 1.102621 1.770153 12 C 3.345647 2.196209 3.495441 1.542042 2.193404 13 H 3.420528 2.506167 4.179120 2.191689 2.926233 14 H 4.259857 2.519193 4.185562 2.192521 2.324333 15 C 5.453516 3.985823 4.009901 3.314052 2.850819 16 H 6.356881 4.836668 4.861203 4.390730 3.847485 17 H 5.746784 4.143907 4.163581 3.013751 2.340196 18 O 4.529817 2.805766 4.380413 3.480514 3.445687 19 O 5.158928 4.359519 2.832517 2.920342 2.542400 20 C 3.240515 2.206051 3.522626 2.964685 3.335615 21 H 3.304044 2.523655 4.270907 4.011833 4.424944 22 C 3.816612 3.511045 2.211045 2.516313 2.729704 23 H 4.163462 4.262988 2.515954 3.493072 3.710152 11 12 13 14 15 11 H 0.000000 12 C 2.193445 0.000000 13 H 2.329075 1.102690 0.000000 14 H 2.920850 1.106534 1.770291 0.000000 15 C 4.377779 3.302634 4.366945 2.838821 0.000000 16 H 5.442917 4.380178 5.432589 3.837385 1.099939 17 H 3.964780 3.004801 3.958607 2.327983 1.099005 18 O 4.560547 2.909260 3.910172 2.533889 1.437890 19 O 3.926721 3.468313 4.550888 3.433751 1.439126 20 C 3.983714 2.517968 3.485830 2.735784 2.358511 21 H 4.986094 3.499368 4.360600 3.721198 3.103266 22 C 3.489761 2.947398 3.964349 3.324343 2.365655 23 H 4.360173 3.994732 4.965074 4.415444 3.113654 16 17 18 19 20 16 H 0.000000 17 H 1.858877 0.000000 18 O 2.056910 2.079451 0.000000 19 O 2.055736 2.081032 2.318749 0.000000 20 C 3.141870 2.978707 1.446009 2.381301 0.000000 21 H 3.618548 3.893822 2.019883 3.119791 1.106732 22 C 3.150652 2.980312 2.394688 1.445678 1.557845 23 H 3.632822 3.897351 3.139191 2.017878 2.250733 21 22 23 21 H 0.000000 22 C 2.251225 0.000000 23 H 2.466070 1.107000 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): 1.9925819 1.1761558 1.0766982 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 388.7597226997 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000900 -0.000024 0.000365 Rot= 1.000000 -0.000006 -0.000012 0.000027 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) = -0.112872719150 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=9.04D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.21D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.23D-06 Max=9.71D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.08D-07 Max=2.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.26D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.78D-09 Max=3.51D-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 -0.002664018 -0.000172003 0.002160958 2 6 -0.000693886 0.000171131 0.002978178 3 6 -0.002045132 0.001613300 -0.000636526 4 6 -0.004321015 -0.000652272 -0.001506276 5 1 -0.000084134 0.000026287 0.000873963 6 1 0.000217104 -0.000226373 0.000986648 7 1 -0.000294963 0.000128488 -0.000122151 8 1 -0.000505609 -0.000063286 -0.000162512 9 6 0.001227180 0.000327366 -0.001396342 10 1 0.000614715 0.000009551 0.000420799 11 1 0.000426930 0.000212868 -0.000821166 12 6 0.001707482 0.000768967 -0.000751799 13 1 0.000420721 -0.000087721 -0.000490272 14 1 0.000486242 0.000092426 0.000332338 15 6 0.002017674 -0.000557578 -0.000294531 16 1 0.000172443 -0.000056402 -0.000031949 17 1 0.000195824 -0.000007521 -0.000026003 18 8 0.001724465 -0.000333012 -0.000626099 19 8 0.001905166 -0.001351582 0.000571635 20 6 0.000319438 -0.000190709 -0.000356822 21 1 0.000065849 -0.000186393 -0.000100632 22 6 -0.000800591 0.000321040 -0.000864373 23 1 -0.000091883 0.000213428 -0.000137068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321015 RMS 0.001060033 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 = 0.000001335 at pt 32 Maximum DWI gradient std dev = 0.022145055 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 = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.37583 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046914 -0.604233 -0.711289 2 6 0 2.018940 0.736095 -0.655554 3 6 0 0.801338 1.312241 0.044574 4 6 0 0.849451 -1.287062 -0.073703 5 1 0 2.823123 -1.208370 -1.153361 6 1 0 2.766391 1.407323 -1.048090 7 1 0 0.811619 2.418519 0.089041 8 1 0 0.898402 -2.391233 -0.137511 9 6 0 0.750516 -0.829427 1.403409 10 1 0 -0.163580 -1.259977 1.852903 11 1 0 1.602444 -1.230317 1.978518 12 6 0 0.722347 0.711981 1.472533 13 1 0 1.561180 1.089280 2.081692 14 1 0 -0.205142 1.065950 1.959463 15 6 0 -2.293929 -0.050669 0.361310 16 1 0 -3.334279 -0.049881 0.004151 17 1 0 -2.168593 -0.100958 1.452003 18 8 0 -1.666665 1.144309 -0.135193 19 8 0 -1.632330 -1.174043 -0.246893 20 6 0 -0.417406 0.807775 -0.775960 21 1 0 -0.480823 1.301883 -1.764468 22 6 0 -0.389591 -0.747671 -0.844985 23 1 0 -0.435318 -1.154119 -1.873840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341777 0.000000 3 C 2.407418 1.518117 0.000000 4 C 1.518779 2.408198 2.602438 0.000000 5 H 1.078383 2.162282 3.446178 2.251051 0.000000 6 H 2.162738 1.078571 2.250420 3.447288 2.618425 7 H 3.362069 2.200590 1.107218 3.709346 4.329437 8 H 2.200380 3.362165 3.709218 1.107096 2.477028 9 C 2.490644 2.880814 2.536880 1.549542 3.313060 10 H 3.448385 3.878150 3.288985 2.176873 4.238004 11 H 2.797248 3.313394 3.293405 2.186740 3.361429 12 C 2.873321 2.492086 1.551006 2.530450 3.872509 13 H 3.302221 2.797642 2.185617 3.286227 4.163804 14 H 3.872232 3.448719 2.177260 3.283687 4.902305 15 C 4.505532 4.500427 3.396840 3.405693 5.460651 16 H 5.456775 5.450681 4.354347 4.363517 6.371462 17 H 4.764831 4.762130 3.577496 3.583743 5.738598 18 O 4.144871 3.744476 2.480233 3.499455 5.170102 19 O 3.751957 4.140942 3.491318 2.490383 4.546858 20 C 2.840919 2.440373 1.553416 2.546848 3.835140 21 H 3.336452 2.792601 2.217358 3.366148 4.194148 22 C 2.444383 2.835219 2.540249 1.555971 3.260195 23 H 2.795599 3.328740 3.360441 2.215581 3.337584 6 7 8 9 10 6 H 0.000000 7 H 2.477240 0.000000 8 H 4.329846 4.815866 0.000000 9 C 3.882866 3.504347 2.198987 0.000000 10 H 4.910700 4.194466 2.523746 1.105888 0.000000 11 H 4.179985 4.184439 2.514156 1.103288 1.770734 12 C 3.318909 2.198702 3.500454 1.543215 2.195032 13 H 3.368860 2.509855 4.180683 2.190589 2.923380 14 H 4.241688 2.522246 4.191327 2.194295 2.328737 15 C 5.451512 3.976864 3.989742 3.310752 2.868041 16 H 6.359940 4.825834 4.839172 4.387615 3.864654 17 H 5.734060 4.133653 4.144680 3.009024 2.350345 18 O 4.533712 2.795672 4.368024 3.479324 3.463001 19 O 5.162762 4.358008 2.810360 2.918941 2.563934 20 C 3.251166 2.203004 3.517474 2.965489 3.354243 21 H 3.326968 2.520471 4.264781 4.011748 4.444000 22 C 3.826941 3.512843 2.204710 2.522262 2.755383 23 H 4.182558 4.262803 2.514776 3.500284 3.738136 11 12 13 14 15 11 H 0.000000 12 C 2.191601 0.000000 13 H 2.322257 1.103209 0.000000 14 H 2.922425 1.105726 1.770699 0.000000 15 C 4.380485 3.303691 4.372763 2.857265 0.000000 16 H 5.446355 4.380958 5.438693 3.854844 1.099951 17 H 3.971573 3.003136 3.965398 2.339729 1.099022 18 O 4.560010 2.911884 3.916195 2.555342 1.438036 19 O 3.926752 3.472466 4.554497 3.452889 1.438608 20 C 3.977533 2.522684 3.487151 2.755767 2.356193 21 H 4.976141 3.503395 4.359807 3.741568 3.104139 22 C 3.489028 2.955990 3.968039 3.344872 2.359546 23 H 4.358778 4.002591 4.966395 4.435753 3.109330 16 17 18 19 20 16 H 0.000000 17 H 1.859491 0.000000 18 O 2.055831 2.078896 0.000000 19 O 2.055090 2.079744 2.321295 0.000000 20 C 3.138836 2.975948 1.443775 2.384020 0.000000 21 H 3.619046 3.893869 2.021284 3.123973 1.106938 22 C 3.143108 2.976447 2.390462 1.443574 1.557225 23 H 3.626316 3.895462 3.133988 2.019948 2.248264 21 22 23 21 H 0.000000 22 C 2.248209 0.000000 23 H 2.458857 1.107174 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): 1.9940993 1.1811379 1.0788179 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 388.9733312615 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000853 0.000073 0.000379 Rot= 1.000000 -0.000022 -0.000073 0.000038 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) = -0.113442692531 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=9.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.27D-06 Max=6.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.52D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.11D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=3.43D-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 -0.000715479 -0.000164225 0.001128039 2 6 0.000154284 -0.000048639 0.001826734 3 6 -0.000673917 0.000510806 -0.000270595 4 6 -0.001494741 -0.000168735 -0.000638323 5 1 -0.000055514 0.000019366 0.000290446 6 1 0.000035359 -0.000167488 0.000461197 7 1 -0.000099266 0.000029454 -0.000054757 8 1 -0.000189092 -0.000003827 -0.000047461 9 6 0.000794715 0.000226523 -0.000482400 10 1 0.000310590 0.000057217 0.000098997 11 1 0.000089263 0.000097080 -0.000313992 12 6 0.000999713 0.000448520 -0.000191698 13 1 0.000137420 -0.000018330 -0.000196425 14 1 0.000254098 0.000022031 0.000105811 15 6 0.000732590 -0.000294167 0.000310086 16 1 0.000042310 -0.000027415 0.000089010 17 1 0.000135050 -0.000005887 0.000015237 18 8 0.000153822 -0.000258903 -0.000393942 19 8 0.000344882 -0.000580257 0.000247296 20 6 -0.000169724 0.000105882 -0.000725635 21 1 -0.000009518 0.000024830 -0.000050811 22 6 -0.000683285 0.000158899 -0.001120451 23 1 -0.000093560 0.000037264 -0.000086363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826734 RMS 0.000472015 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 = 0.000000134 at pt 21 Maximum DWI gradient std dev = 0.031306173 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 = 0.25427 NET REACTION COORDINATE UP TO THIS POINT = 4.63010 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044262 -0.605909 -0.702395 2 6 0 2.022189 0.734507 -0.640284 3 6 0 0.796844 1.314628 0.042019 4 6 0 0.839378 -1.287094 -0.079371 5 1 0 2.826725 -1.211095 -1.131550 6 1 0 2.783472 1.402483 -1.010937 7 1 0 0.804345 2.420995 0.082792 8 1 0 0.883114 -2.391548 -0.142703 9 6 0 0.755268 -0.826757 1.398853 10 1 0 -0.150465 -1.257765 1.862589 11 1 0 1.617103 -1.226598 1.960330 12 6 0 0.729146 0.715324 1.470615 13 1 0 1.577185 1.090020 2.069129 14 1 0 -0.190409 1.070490 1.970049 15 6 0 -2.286141 -0.053212 0.369479 16 1 0 -3.332173 -0.053948 0.029187 17 1 0 -2.142528 -0.101590 1.458166 18 8 0 -1.669342 1.142023 -0.140318 19 8 0 -1.632815 -1.175998 -0.248179 20 6 0 -0.419710 0.808813 -0.781397 21 1 0 -0.482553 1.305533 -1.768609 22 6 0 -0.394748 -0.746236 -0.853314 23 1 0 -0.443301 -1.151493 -1.882274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342035 0.000000 3 C 2.408041 1.517744 0.000000 4 C 1.517865 2.408430 2.604900 0.000000 5 H 1.078274 2.161941 3.446296 2.249978 0.000000 6 H 2.162237 1.078484 2.250139 3.446904 2.616717 7 H 3.363935 2.202323 1.107144 3.711799 4.330904 8 H 2.202277 3.364119 3.711779 1.107132 2.479700 9 C 2.474978 2.863689 2.535401 1.550526 3.292656 10 H 3.438151 3.867033 3.290755 2.179876 4.222642 11 H 2.767277 3.282259 3.287943 2.183781 3.320113 12 C 2.863067 2.475525 1.550688 2.534618 3.857744 13 H 3.282633 2.768635 2.183702 3.288022 4.135315 14 H 3.866008 3.438359 2.179810 3.289193 4.891691 15 C 4.495195 4.494645 3.388660 3.390104 5.452998 16 H 5.453982 5.453352 4.349936 4.351354 6.373251 17 H 4.738308 4.737871 3.556832 3.558259 5.712364 18 O 4.142710 3.747458 2.478934 3.492564 5.170525 19 O 3.748628 4.142805 3.491515 2.480440 4.546326 20 C 2.842329 2.447101 1.553662 2.543811 3.839528 21 H 3.342935 2.805872 2.217051 3.364929 4.206018 22 C 2.447700 2.842457 2.543358 1.553892 3.266710 23 H 2.806731 3.343377 3.364909 2.216779 3.355623 6 7 8 9 10 6 H 0.000000 7 H 2.480032 0.000000 8 H 4.331266 4.818467 0.000000 9 C 3.858784 3.504614 2.200297 0.000000 10 H 4.893062 4.196738 2.524865 1.105067 0.000000 11 H 4.135325 4.182184 2.513682 1.103580 1.770543 12 C 3.294017 2.200232 3.504162 1.543971 2.195549 13 H 3.322585 2.512829 4.182733 2.190628 2.922247 14 H 4.223798 2.524903 4.195459 2.195477 2.331075 15 C 5.452117 3.969256 3.971690 3.302750 2.870790 16 H 6.372140 4.820684 4.823128 4.379543 3.864427 17 H 5.711759 4.115719 4.118397 2.987743 2.338506 18 O 4.544598 2.793685 4.359032 3.481936 3.475285 19 O 5.170490 4.357483 2.796173 2.921922 2.580579 20 C 3.265809 2.200969 3.513914 2.968022 3.366586 21 H 3.354160 2.515561 4.263452 4.013936 4.457171 22 C 3.839651 3.513612 2.201124 2.530074 2.774430 23 H 4.206433 4.263892 2.514601 3.508249 3.757797 11 12 13 14 15 11 H 0.000000 12 C 2.190741 0.000000 13 H 2.319515 1.103534 0.000000 14 H 2.922979 1.105061 1.770477 0.000000 15 C 4.375267 3.300773 4.372766 2.866465 0.000000 16 H 5.440566 4.377648 5.437998 3.860309 1.099992 17 H 3.956342 2.985635 3.953413 2.333787 1.099183 18 O 4.563312 2.920603 3.927378 2.577985 1.438375 19 O 3.929637 3.479973 4.561673 3.470991 1.438397 20 C 3.976000 2.529856 3.491728 2.773357 2.356092 21 H 4.972448 3.508438 4.360872 3.757414 3.109750 22 C 3.492117 2.966469 3.975051 3.363573 2.356454 23 H 4.360792 4.012667 4.971954 4.454385 3.110092 16 17 18 19 20 16 H 0.000000 17 H 1.859974 0.000000 18 O 2.055258 2.079815 0.000000 19 O 2.055176 2.079850 2.320817 0.000000 20 C 3.143858 2.968599 1.443465 2.386509 0.000000 21 H 3.633262 3.891991 2.021518 3.129347 1.106918 22 C 3.144287 2.968711 2.387149 1.443501 1.556912 23 H 3.633713 3.892070 3.130144 2.021339 2.248396 21 22 23 21 H 0.000000 22 C 2.248385 0.000000 23 H 2.459967 1.106955 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): 1.9961154 1.1826425 1.0791066 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 389.0321348953 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000847 0.000090 0.000648 Rot= 1.000000 -0.000027 -0.000141 0.000040 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) = -0.113629477022 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.27D-06 Max=6.31D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.33D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.12D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.85D-09 Max=3.34D-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 0.000041613 -0.000017456 0.000144737 2 6 0.000138215 0.000016769 0.000217714 3 6 -0.000008039 0.000014139 -0.000066438 4 6 -0.000083500 0.000032478 -0.000080452 5 1 -0.000030382 0.000010478 0.000059049 6 1 -0.000094033 -0.000099387 0.000117338 7 1 0.000000601 -0.000010171 -0.000008909 8 1 -0.000012524 0.000013164 -0.000002932 9 6 -0.000015587 0.000005812 -0.000034329 10 1 0.000060176 0.000018270 -0.000018039 11 1 -0.000046409 0.000019566 -0.000047258 12 6 0.000043505 0.000067075 0.000000670 13 1 -0.000024198 -0.000010535 -0.000033513 14 1 0.000057212 -0.000004196 -0.000009091 15 6 0.000319379 -0.000036537 0.000400242 16 1 0.000084083 -0.000007531 0.000124279 17 1 0.000093414 0.000005977 -0.000060452 18 8 -0.000238211 -0.000138341 -0.000260422 19 8 -0.000151052 0.000051944 -0.000189701 20 6 -0.000044995 0.000024279 -0.000093372 21 1 -0.000002464 0.000004324 -0.000004408 22 6 -0.000077205 0.000035995 -0.000146742 23 1 -0.000009599 0.000003883 -0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400242 RMS 0.000101626 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 = 0.000000104 at pt 13 Maximum DWI gradient std dev = 0.091972122 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 = 0.23991 NET REACTION COORDINATE UP TO THIS POINT = 4.87002 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044487 -0.606395 -0.698322 2 6 0 2.022971 0.734004 -0.635608 3 6 0 0.795047 1.314728 0.041576 4 6 0 0.836862 -1.286850 -0.080061 5 1 0 2.828600 -1.212001 -1.123623 6 1 0 2.786644 1.401476 -1.001352 7 1 0 0.802628 2.421105 0.081811 8 1 0 0.879993 -2.391338 -0.143231 9 6 0 0.751940 -0.826382 1.398233 10 1 0 -0.152980 -1.257711 1.862620 11 1 0 1.613864 -1.226444 1.959418 12 6 0 0.727031 0.715855 1.470326 13 1 0 1.576384 1.089387 2.067795 14 1 0 -0.190676 1.072610 1.971451 15 6 0 -2.270717 -0.054283 0.386817 16 1 0 -3.328203 -0.057170 0.083216 17 1 0 -2.088464 -0.101685 1.470312 18 8 0 -1.673627 1.140049 -0.149302 19 8 0 -1.636419 -1.174028 -0.256744 20 6 0 -0.420024 0.809472 -0.784572 21 1 0 -0.480996 1.307144 -1.771354 22 6 0 -0.395152 -0.745956 -0.857088 23 1 0 -0.442002 -1.151371 -1.885956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408166 1.517767 0.000000 4 C 1.517769 2.408181 2.604756 0.000000 5 H 1.078180 2.161974 3.446359 2.249810 0.000000 6 H 2.161983 1.078186 2.249818 3.446378 2.616672 7 H 3.364012 2.202325 1.107134 3.711644 4.330946 8 H 2.202316 3.364015 3.711644 1.107134 2.479733 9 C 2.472775 2.861265 2.535100 1.550676 3.289526 10 H 3.436786 3.865597 3.291262 2.180516 4.220138 11 H 2.762875 3.277939 3.287269 2.183313 3.313749 12 C 2.861305 2.472802 1.550679 2.535072 3.855100 13 H 3.278140 2.762993 2.183307 3.287352 4.129114 14 H 3.865579 3.436807 2.180525 3.291138 4.890292 15 C 4.483675 4.483582 3.375247 3.375537 5.442865 16 H 5.456945 5.456898 4.345691 4.345865 6.379367 17 H 4.694571 4.694377 3.515985 3.516506 5.669112 18 O 4.144377 3.750494 2.482196 3.492448 5.172184 19 O 3.750503 4.144304 3.492124 2.482150 4.548551 20 C 2.843577 2.448696 1.553770 2.543750 3.841206 21 H 3.345309 2.808604 2.216992 3.365416 4.209403 22 C 2.448780 2.843704 2.543736 1.553768 3.268152 23 H 2.808932 3.345758 3.365607 2.217003 3.358819 6 7 8 9 10 6 H 0.000000 7 H 2.479759 0.000000 8 H 4.330950 4.818323 0.000000 9 C 3.855046 3.504527 2.200363 0.000000 10 H 4.890297 4.197399 2.524992 1.104799 0.000000 11 H 4.128866 4.181880 2.513300 1.103581 1.769770 12 C 3.289571 2.200357 3.504513 1.544121 2.196196 13 H 3.313879 2.513226 4.181991 2.190477 2.922613 14 H 4.220206 2.525041 4.197279 2.196195 2.333166 15 C 5.442715 3.958032 3.958504 3.279566 2.847989 16 H 6.379286 4.817221 4.817524 4.355287 3.832704 17 H 5.668800 4.080542 4.081393 2.932282 2.288318 18 O 4.548445 2.797563 4.357948 3.484981 3.479864 19 O 5.172151 4.357585 2.797688 2.926443 2.588300 20 C 3.268055 2.200649 3.513765 2.968864 3.369300 21 H 3.358463 2.514521 4.264017 4.014766 4.460027 22 C 3.841367 3.513756 2.200652 2.531553 2.778013 23 H 4.209953 4.264245 2.514414 3.509560 3.761205 11 12 13 14 15 11 H 0.000000 12 C 2.190481 0.000000 13 H 2.318668 1.103583 0.000000 14 H 2.922697 1.104801 1.769763 0.000000 15 C 4.351666 3.279268 4.351305 2.847372 0.000000 16 H 5.413997 4.355062 5.413698 3.832221 1.100209 17 H 3.900197 2.931789 3.899583 2.287294 1.099739 18 O 4.566682 2.926824 3.934547 2.588684 1.438877 19 O 3.934267 3.484297 4.566030 3.478852 1.438865 20 C 3.976321 2.531613 3.492849 2.778040 2.354419 21 H 4.972541 3.509621 4.361111 3.761367 3.116775 22 C 3.492809 2.968677 3.976227 3.368921 2.354455 23 H 4.361091 4.014697 4.972627 4.459691 3.116616 16 17 18 19 20 16 H 0.000000 17 H 1.860906 0.000000 18 O 2.055485 2.082581 0.000000 19 O 2.055499 2.082543 2.316868 0.000000 20 C 3.156205 2.949305 1.443735 2.385894 0.000000 21 H 3.661608 3.882931 2.020233 3.128140 1.106858 22 C 3.156167 2.949438 2.385891 1.443746 1.557316 23 H 3.661294 3.882939 3.127854 2.020267 2.249096 21 22 23 21 H 0.000000 22 C 2.249105 0.000000 23 H 2.461493 1.106853 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): 1.9951348 1.1841523 1.0812737 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 389.1282000436 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000603 -0.000017 0.000874 Rot= 1.000000 0.000000 -0.000217 0.000002 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) = -0.113668862145 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.17D-06 Max=6.05D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.50D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.10D-07 Max=2.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.27D-08 Max=2.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.32D-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 -0.000002179 -0.000003590 0.000025057 2 6 -0.000001246 0.000001685 0.000022817 3 6 -0.000012818 -0.000000128 -0.000003651 4 6 -0.000014438 0.000001363 -0.000001938 5 1 -0.000003598 0.000001521 0.000005533 6 1 -0.000005428 -0.000004309 0.000006669 7 1 -0.000000375 -0.000000714 -0.000000145 8 1 -0.000000745 0.000000836 0.000000129 9 6 -0.000014835 -0.000002002 0.000001116 10 1 -0.000007311 -0.000000613 0.000001898 11 1 -0.000002429 0.000000259 0.000000536 12 6 -0.000013061 0.000004798 0.000001880 13 1 -0.000002582 -0.000000780 -0.000000135 14 1 -0.000005168 0.000000287 0.000001129 15 6 0.000089372 0.000003588 0.000070582 16 1 0.000382166 0.000000723 0.000112585 17 1 -0.000011970 0.000017855 -0.000370783 18 8 -0.000157998 -0.000244901 0.000087755 19 8 -0.000166755 0.000219173 0.000099060 20 6 -0.000030598 0.000011500 -0.000027844 21 1 0.000004217 -0.000003457 -0.000001232 22 6 -0.000027006 -0.000006593 -0.000029486 23 1 0.000004785 0.000003500 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382166 RMS 0.000084590 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 = 0.000000659 at pt 31 Maximum DWI gradient std dev = 0.433973394 at pt 183 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 = 0.25202 NET REACTION COORDINATE UP TO THIS POINT = 5.12204 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000622 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065095 -0.644876 -0.705594 2 6 0 2.016477 0.770622 -0.652906 3 6 0 1.075417 1.355716 0.173364 4 6 0 1.186719 -1.358186 0.080150 5 1 0 2.670819 -1.132050 -1.463934 6 1 0 2.588910 1.356046 -1.364709 7 1 0 0.877878 2.427404 0.127608 8 1 0 1.037412 -2.426538 -0.067917 9 6 0 0.740911 -0.835046 1.419606 10 1 0 -0.248330 -1.258995 1.685418 11 1 0 1.449121 -1.221990 2.182877 12 6 0 0.706147 0.703960 1.482953 13 1 0 1.431239 1.060343 2.245322 14 1 0 -0.286866 1.058585 1.822745 15 6 0 -2.342986 -0.045384 0.378616 16 1 0 -3.385217 -0.042276 0.032711 17 1 0 -2.197972 -0.101218 1.465067 18 8 0 -1.694461 1.154183 -0.118910 19 8 0 -1.663419 -1.173202 -0.239053 20 6 0 -0.625798 0.737070 -0.946548 21 1 0 -0.373238 1.498604 -1.662204 22 6 0 -0.620721 -0.647900 -1.023955 23 1 0 -0.295484 -1.344414 -1.770906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417313 0.000000 3 C 2.398833 1.382263 0.000000 4 C 1.377588 2.399520 2.717782 0.000000 5 H 1.085965 2.169353 3.378614 2.153575 0.000000 6 H 2.170830 1.084925 2.157853 3.379469 2.491420 7 H 3.397442 2.156510 1.090702 3.798464 4.291545 8 H 2.153389 3.394498 3.790132 1.088849 2.508502 9 C 2.511196 2.915570 2.542528 1.505511 3.482465 10 H 3.383196 3.836203 3.297776 2.155479 4.296040 11 H 3.009278 3.511989 3.289737 2.123409 3.847060 12 C 2.907893 2.506652 1.508698 2.539932 3.989363 13 H 3.466620 2.970887 2.122938 3.255310 4.483495 14 H 3.850454 3.393694 2.159759 3.323984 4.934475 15 C 4.578873 4.553551 3.700092 3.777744 5.451062 16 H 5.533003 5.505377 4.676688 4.757780 6.332703 17 H 4.814673 4.796613 3.808704 3.867053 5.774668 18 O 4.208927 3.768731 2.792536 3.827900 5.107995 19 O 3.794549 4.182268 3.750564 2.873916 4.504181 20 C 3.034590 2.658753 2.128628 2.954560 3.824785 21 H 3.384536 2.694324 2.342718 3.691953 4.028144 22 C 2.704620 3.017399 2.885295 2.233919 3.355923 23 H 2.682644 3.326931 3.598646 2.371398 2.989697 6 7 8 9 10 6 H 0.000000 7 H 2.510468 0.000000 8 H 4.289144 4.860498 0.000000 9 C 3.996047 3.511638 2.198519 0.000000 10 H 4.918500 4.157482 2.467889 1.108596 0.000000 11 H 4.531088 4.227118 2.585830 1.110797 1.769229 12 C 3.475514 2.199253 3.509267 1.540702 2.192079 13 H 3.802626 2.580654 4.202917 2.179646 2.917837 14 H 4.303305 2.470584 4.180239 2.191959 2.321965 15 C 5.415421 4.068372 4.158892 3.349275 2.751030 16 H 6.292716 4.927708 5.025383 4.424578 3.748587 17 H 5.748521 4.200426 4.269059 3.029456 2.278181 18 O 4.465426 2.880762 4.504141 3.500728 3.342203 19 O 5.074101 4.422329 2.982386 2.940459 2.390278 20 C 3.300354 2.504413 3.680581 3.152479 3.324756 21 H 2.980462 2.373055 4.465247 4.023035 4.338955 22 C 3.799163 3.609625 2.612847 2.803579 2.802287 23 H 3.972054 4.382664 2.418218 3.393072 3.457701 11 12 13 14 15 11 H 0.000000 12 C 2.179722 0.000000 13 H 2.283257 1.110843 0.000000 14 H 2.888662 1.107832 1.769310 0.000000 15 C 4.361173 3.328406 4.353388 2.744428 0.000000 16 H 5.420863 4.404467 5.413840 3.743781 1.098137 17 H 3.882353 3.013725 3.889626 2.263935 1.097507 18 O 4.563609 2.920888 3.920255 2.400101 1.451577 19 O 3.944113 3.479064 4.553872 3.335683 1.454408 20 C 4.235151 2.770858 3.811029 2.808422 2.305868 21 H 5.050473 3.418852 4.326312 3.513680 3.229358 22 C 3.859741 3.142084 4.220995 3.335753 2.301397 23 H 4.323313 3.973249 4.989440 4.323055 3.240399 16 17 18 19 20 16 H 0.000000 17 H 1.861362 0.000000 18 O 2.076815 2.082916 0.000000 19 O 2.077844 2.083009 2.330691 0.000000 20 C 3.029970 2.998391 1.414570 2.286120 0.000000 21 H 3.784054 3.958398 2.060585 3.290665 1.075121 22 C 3.020887 2.996968 2.284628 1.406852 1.387140 23 H 3.807235 3.954304 3.305935 2.060857 2.263017 21 22 23 21 H 0.000000 22 C 2.253018 0.000000 23 H 2.846158 1.071842 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): 1.8966193 1.0938312 1.0197564 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 383.1654131688 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= -0.006118 -0.000256 -0.003894 Rot= 1.000000 0.000096 0.000237 -0.000171 Ang= 0.04 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) = -0.633123593923E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=3.32D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=1.01D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.65D-04 Max=2.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.66D-05 Max=3.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.48D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.88D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=9.54D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=2.08D-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 -0.000479364 -0.002893879 0.000915970 2 6 -0.000696436 0.002785296 0.001243204 3 6 0.010966115 0.003339075 0.005568077 4 6 0.008922134 -0.002678715 0.004093400 5 1 -0.000441750 0.000167744 -0.000404437 6 1 -0.000445668 -0.000176922 -0.000446597 7 1 0.000087772 0.000021616 0.000116757 8 1 0.000202460 -0.000089045 0.000178910 9 6 -0.000101526 0.000029248 -0.000561165 10 1 -0.000025719 -0.000025908 -0.000278254 11 1 -0.000164897 0.000050756 0.000158271 12 6 -0.000103997 -0.000058328 -0.000473585 13 1 -0.000179214 -0.000089328 0.000205834 14 1 -0.000043290 0.000044936 -0.000287958 15 6 -0.000789167 -0.000125507 0.000476764 16 1 -0.000051179 -0.000001501 0.000033251 17 1 -0.000030437 0.000007804 0.000027244 18 8 -0.000254373 0.000229628 0.000509847 19 8 -0.000482078 -0.000366599 0.000749533 20 6 -0.009726673 -0.002870261 -0.007649689 21 1 0.000799226 0.000121638 0.000991013 22 6 -0.007671421 0.002686573 -0.006121843 23 1 0.000709481 -0.000108320 0.000955452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010966115 RMS 0.002841497 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 = 0.000053925 at pt 15 Maximum DWI gradient std dev = 0.070132389 at pt 1 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064040 -0.649650 -0.703920 2 6 0 2.015212 0.775215 -0.650691 3 6 0 1.093481 1.360918 0.182114 4 6 0 1.201212 -1.362164 0.086351 5 1 0 2.663235 -1.129542 -1.471855 6 1 0 2.581222 1.353359 -1.373624 7 1 0 0.880693 2.429106 0.130486 8 1 0 1.041643 -2.428767 -0.064413 9 6 0 0.740769 -0.834985 1.418779 10 1 0 -0.249172 -1.259215 1.680350 11 1 0 1.445854 -1.221211 2.186074 12 6 0 0.706117 0.703896 1.482377 13 1 0 1.427456 1.058564 2.250132 14 1 0 -0.288089 1.059234 1.817106 15 6 0 -2.344252 -0.045629 0.379336 16 1 0 -3.386390 -0.042415 0.033343 17 1 0 -2.198641 -0.100984 1.465646 18 8 0 -1.694914 1.154437 -0.118330 19 8 0 -1.664117 -1.173717 -0.238100 20 6 0 -0.641523 0.731602 -0.958688 21 1 0 -0.357820 1.504762 -1.647919 22 6 0 -0.633106 -0.642834 -1.033355 23 1 0 -0.281635 -1.349948 -1.757312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426695 0.000000 3 C 2.401962 1.373390 0.000000 4 C 1.369918 2.402961 2.726894 0.000000 5 H 1.085844 2.173096 3.376705 2.149333 0.000000 6 H 2.174402 1.085011 2.152615 3.377872 2.486196 7 H 3.402247 2.152377 1.090399 3.805051 4.290564 8 H 2.149307 3.399568 3.798049 1.088960 2.509669 9 C 2.508235 2.915417 2.544746 1.505088 3.484021 10 H 3.377463 3.834069 3.303410 2.157555 4.293637 11 H 3.010133 3.515270 3.287463 2.118621 3.856276 12 C 2.907909 2.503756 1.507452 2.542167 3.989899 13 H 3.471261 2.973300 2.116520 3.254698 4.490896 14 H 3.848164 3.387608 2.161700 3.328168 4.931361 15 C 4.579445 4.554082 3.719580 3.793339 5.447633 16 H 5.533487 5.505790 4.696884 4.773955 6.328146 17 H 4.814405 4.796161 3.823960 3.879694 5.772753 18 O 4.210389 3.767260 2.812124 3.842229 5.103142 19 O 3.793519 4.184021 3.768992 2.889791 4.500009 20 C 3.048415 2.674884 2.169725 2.978529 3.827352 21 H 3.376097 2.675441 2.340082 3.695611 4.012148 22 C 2.717199 3.028346 2.910925 2.266252 3.360808 23 H 2.665004 3.319102 3.605705 2.366027 2.966872 6 7 8 9 10 6 H 0.000000 7 H 2.512246 0.000000 8 H 4.288218 4.864445 0.000000 9 C 3.996702 3.511918 2.197846 0.000000 10 H 4.915631 4.157208 2.465411 1.108320 0.000000 11 H 4.537502 4.227252 2.585782 1.111331 1.769269 12 C 3.477723 2.198735 3.509802 1.540584 2.192162 13 H 3.814405 2.582679 4.203266 2.179039 2.916818 14 H 4.301188 2.467243 4.180246 2.192095 2.322805 15 C 5.412054 4.072654 4.164198 3.349758 2.748597 16 H 6.288095 4.932124 5.031074 4.425048 3.746381 17 H 5.746621 4.203130 4.273066 3.030030 2.277724 18 O 4.461017 2.884517 4.508991 3.500436 3.339331 19 O 5.069362 4.426313 2.987718 2.939978 2.385337 20 C 3.308298 2.526849 3.690624 3.165008 3.328935 21 H 2.955694 2.356068 4.465270 4.010729 4.327672 22 C 3.799009 3.617033 2.633095 2.817342 2.809185 23 H 3.956139 4.381329 2.404335 3.376101 3.439012 11 12 13 14 15 11 H 0.000000 12 C 2.179091 0.000000 13 H 2.280748 1.111560 0.000000 14 H 2.888447 1.107590 1.769352 0.000000 15 C 4.360183 3.329150 4.352574 2.741479 0.000000 16 H 5.419815 4.405144 5.412894 3.740977 1.098077 17 H 3.880240 3.014255 3.886971 2.262705 1.097422 18 O 4.562718 2.920650 3.920203 2.394604 1.452402 19 O 3.943450 3.479006 4.553262 3.332176 1.454782 20 C 4.249723 2.788494 3.831984 2.817320 2.300800 21 H 5.038221 3.401779 4.310580 3.494246 3.234097 22 C 3.875734 3.152159 4.233433 3.337843 2.297906 23 H 4.307098 3.960999 4.978105 4.310530 3.243594 16 17 18 19 20 16 H 0.000000 17 H 1.861631 0.000000 18 O 2.077632 2.082979 0.000000 19 O 2.078400 2.083079 2.331436 0.000000 20 C 3.019524 2.999201 1.412311 2.279295 0.000000 21 H 3.793762 3.957439 2.061599 3.296703 1.073919 22 C 3.013125 2.998250 2.279230 1.406148 1.376488 23 H 3.815179 3.952503 3.309919 2.061630 2.258355 21 22 23 21 H 0.000000 22 C 2.250697 0.000000 23 H 2.857820 1.071287 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): 1.8915604 1.0899884 1.0164527 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 382.9308167861 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000116 -0.000006 0.000182 Rot= 1.000000 -0.000002 0.000012 0.000002 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) = -0.874716362381E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.39D-04 Max=9.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.15D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.61D-06 Max=7.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=8.20D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.34D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.41D-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 -0.000587399 -0.003869464 0.001280427 2 6 -0.000688317 0.003725047 0.001709629 3 6 0.017100674 0.005346263 0.008943685 4 6 0.014541084 -0.004504643 0.006927696 5 1 -0.000629785 0.000226627 -0.000622760 6 1 -0.000645491 -0.000247663 -0.000696105 7 1 0.000335785 0.000150952 0.000300497 8 1 0.000442518 -0.000210483 0.000345603 9 6 0.000030665 0.000026110 -0.000749542 10 1 -0.000063556 -0.000019663 -0.000473925 11 1 -0.000309845 0.000080135 0.000313045 12 6 0.000150075 -0.000022844 -0.000475666 13 1 -0.000353915 -0.000170232 0.000437862 14 1 -0.000092187 0.000056176 -0.000517198 15 6 -0.001343934 -0.000232398 0.000769013 16 1 -0.000099260 -0.000011926 0.000055610 17 1 -0.000062317 0.000019694 0.000048406 18 8 -0.000769352 0.000316401 0.000800198 19 8 -0.001059807 -0.000675608 0.001285411 20 6 -0.015190809 -0.004035919 -0.012126986 21 1 0.001102636 0.000268995 0.001281456 22 6 -0.012786147 0.004055258 -0.010034043 23 1 0.000978682 -0.000270815 0.001197687 ------------------------------------------------------------------- Cartesian Forces: Max 0.017100674 RMS 0.004514664 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 = 0.000017115 at pt 67 Maximum DWI gradient std dev = 0.019864980 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51553 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063493 -0.653502 -0.702615 2 6 0 2.014569 0.778900 -0.648960 3 6 0 1.110881 1.366306 0.191174 4 6 0 1.216131 -1.366732 0.093429 5 1 0 2.656092 -1.127098 -1.479482 6 1 0 2.573903 1.350730 -1.382197 7 1 0 0.885934 2.431512 0.134760 8 1 0 1.048159 -2.431753 -0.059663 9 6 0 0.740940 -0.834980 1.418129 10 1 0 -0.250150 -1.259336 1.674287 11 1 0 1.441732 -1.220246 2.190544 12 6 0 0.706414 0.703885 1.482019 13 1 0 1.422872 1.056447 2.256168 14 1 0 -0.289469 1.059811 1.810571 15 6 0 -2.345672 -0.045865 0.380130 16 1 0 -3.387731 -0.042569 0.034049 17 1 0 -2.199477 -0.100744 1.466289 18 8 0 -1.695658 1.154682 -0.117699 19 8 0 -1.665068 -1.174253 -0.237086 20 6 0 -0.657002 0.727473 -0.970982 21 1 0 -0.344727 1.510007 -1.635204 22 6 0 -0.646274 -0.638660 -1.043614 23 1 0 -0.270110 -1.354622 -1.745417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434241 0.000000 3 C 2.405401 1.366574 0.000000 4 C 1.363967 2.406736 2.736810 0.000000 5 H 1.085813 2.175809 3.375771 2.145917 0.000000 6 H 2.176992 1.085117 2.148528 3.377220 2.481098 7 H 3.406634 2.149224 1.090159 3.812793 4.289865 8 H 2.146268 3.404338 3.806850 1.089001 2.510670 9 C 2.505920 2.915407 2.547142 1.504459 3.485583 10 H 3.371890 3.831558 3.308478 2.158848 4.290686 11 H 3.012997 3.519589 3.285908 2.114296 3.866838 12 C 2.908056 2.501594 1.506213 2.544690 3.990518 13 H 3.476883 2.977735 2.111291 3.254532 4.499309 14 H 3.845514 3.381834 2.162722 3.332194 4.927814 15 C 4.580644 4.555323 3.738676 3.809636 5.444710 16 H 5.534597 5.506920 4.716687 4.790874 6.324143 17 H 4.814832 4.796482 3.838832 3.892794 5.771267 18 O 4.212229 3.766860 2.831404 3.857539 5.098892 19 O 3.793424 4.186188 3.787313 2.906474 4.496465 20 C 3.062712 2.691400 2.210006 3.004544 3.830744 21 H 3.368979 2.659600 2.339894 3.701361 3.997935 22 C 2.731179 3.040611 2.938058 2.300327 3.366627 23 H 2.650417 3.312686 3.613997 2.364405 2.947058 6 7 8 9 10 6 H 0.000000 7 H 2.513660 0.000000 8 H 4.287677 4.869853 0.000000 9 C 3.997362 3.512553 2.197257 0.000000 10 H 4.912210 4.157306 2.463077 1.108131 0.000000 11 H 4.544909 4.227351 2.585745 1.111829 1.769326 12 C 3.479893 2.198188 3.510812 1.540578 2.192309 13 H 3.827424 2.584469 4.203691 2.178264 2.915551 14 H 4.298523 2.464037 4.180675 2.192256 2.323481 15 C 5.409112 4.079324 4.171807 3.350720 2.745645 16 H 6.283957 4.939173 5.039257 4.426005 3.743704 17 H 5.745068 4.207737 4.278934 3.031085 2.277164 18 O 4.457190 2.891132 4.516018 3.500647 3.335894 19 O 5.065145 4.432541 2.995728 2.940020 2.379617 20 C 3.316066 2.550894 3.703888 3.178577 3.333224 21 H 2.933903 2.344455 4.467655 4.000060 4.316357 22 C 3.800244 3.627972 2.656021 2.832505 2.815873 23 H 3.941988 4.382501 2.395790 3.361588 3.421089 11 12 13 14 15 11 H 0.000000 12 C 2.178298 0.000000 13 H 2.277716 1.112168 0.000000 14 H 2.887922 1.107435 1.769372 0.000000 15 C 4.359037 3.330393 4.351613 2.738002 0.000000 16 H 5.418590 4.406341 5.411797 3.737714 1.098030 17 H 3.877658 3.015274 3.883865 2.261316 1.097328 18 O 4.561960 2.921004 3.920475 2.388429 1.453157 19 O 3.943058 3.479461 4.552769 3.328094 1.455141 20 C 4.265388 2.806541 3.853387 2.825344 2.296772 21 H 5.028127 3.387006 4.298011 3.475500 3.238223 22 C 3.893301 3.164019 4.247742 3.340432 2.294865 23 H 4.294211 3.950620 4.969117 4.298245 3.246344 16 17 18 19 20 16 H 0.000000 17 H 1.861893 0.000000 18 O 2.078352 2.083014 0.000000 19 O 2.078892 2.083147 2.332193 0.000000 20 C 3.009972 3.000911 1.410463 2.274063 0.000000 21 H 3.802206 3.956499 2.062545 3.302012 1.072878 22 C 3.005374 3.000235 2.274775 1.405449 1.368105 23 H 3.821982 3.950914 3.313345 2.062402 2.254896 21 22 23 21 H 0.000000 22 C 2.248928 0.000000 23 H 2.867719 1.070807 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): 1.8857384 1.0856470 1.0127883 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 382.6458867711 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000100 -0.000009 0.000190 Rot= 1.000000 -0.000003 0.000018 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) = -0.119178376114E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.05D-04 Max=8.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=3.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.67D-06 Max=6.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.41D-06 Max=1.54D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.90D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=6.69D-08 Max=8.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.03D-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 -0.000191987 -0.003695869 0.001156381 2 6 -0.000201893 0.003538386 0.001566082 3 6 0.019780913 0.006508301 0.010919665 4 6 0.016956668 -0.005573755 0.008584581 5 1 -0.000687833 0.000245869 -0.000707558 6 1 -0.000711388 -0.000271438 -0.000796706 7 1 0.000668769 0.000274740 0.000512021 8 1 0.000774415 -0.000330377 0.000543615 9 6 0.000423844 -0.000036369 -0.000645292 10 1 -0.000093720 -0.000005183 -0.000657406 11 1 -0.000460373 0.000106381 0.000496008 12 6 0.000592380 0.000034256 -0.000258150 13 1 -0.000510868 -0.000232852 0.000655071 14 1 -0.000131782 0.000054488 -0.000708192 15 6 -0.001774902 -0.000279743 0.000984309 16 1 -0.000138558 -0.000016844 0.000073464 17 1 -0.000093197 0.000024097 0.000064926 18 8 -0.001412494 0.000346767 0.000998967 19 8 -0.001702100 -0.000837168 0.001624462 20 6 -0.017874038 -0.003529110 -0.014560114 21 1 0.001081691 0.000309022 0.001262912 22 6 -0.015217567 0.003658494 -0.012267345 23 1 0.000924020 -0.000292093 0.001158296 ------------------------------------------------------------------- Cartesian Forces: Max 0.019780913 RMS 0.005303207 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 = 0.000011351 at pt 45 Maximum DWI gradient std dev = 0.010480591 at pt 35 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 = 0.77332 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063404 -0.656547 -0.701649 2 6 0 2.014495 0.781798 -0.647650 3 6 0 1.128036 1.371913 0.200655 4 6 0 1.230879 -1.371532 0.100907 5 1 0 2.649404 -1.124791 -1.486762 6 1 0 2.566984 1.348195 -1.390439 7 1 0 0.894232 2.434791 0.140790 8 1 0 1.057428 -2.435503 -0.053416 9 6 0 0.741460 -0.835028 1.417683 10 1 0 -0.251306 -1.259269 1.667103 11 1 0 1.436591 -1.219209 2.196326 12 6 0 0.707095 0.703929 1.481937 13 1 0 1.417243 1.054013 2.263703 14 1 0 -0.291061 1.060284 1.802874 15 6 0 -2.347281 -0.046109 0.381000 16 1 0 -3.389295 -0.042765 0.034864 17 1 0 -2.200526 -0.100491 1.467011 18 8 0 -1.696746 1.154896 -0.117046 19 8 0 -1.666320 -1.174808 -0.236006 20 6 0 -0.672525 0.724488 -0.983626 21 1 0 -0.334185 1.514431 -1.624441 22 6 0 -0.659571 -0.635549 -1.054308 23 1 0 -0.261228 -1.358527 -1.735653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440189 0.000000 3 C 2.409090 1.361494 0.000000 4 C 1.359558 2.410648 2.747183 0.000000 5 H 1.085841 2.177682 3.375717 2.143312 0.000000 6 H 2.178764 1.085258 2.145394 3.377307 2.476233 7 H 3.410724 2.146861 1.089935 3.821390 4.289543 8 H 2.144034 3.408830 3.816537 1.089006 2.511341 9 C 2.504189 2.915535 2.549742 1.503751 3.487121 10 H 3.366325 3.828562 3.313030 2.159270 4.287081 11 H 3.017904 3.525082 3.285091 2.110996 3.878784 12 C 2.908353 2.500100 1.505017 2.547377 3.991234 13 H 3.483798 2.984424 2.107337 3.255101 4.509034 14 H 3.842349 3.376123 2.162880 3.335674 4.923676 15 C 4.582457 4.557263 3.757810 3.826020 5.442330 16 H 5.536345 5.508782 4.736568 4.807910 6.320761 17 H 4.815951 4.797565 3.853693 3.905935 5.770250 18 O 4.214477 3.767500 2.850863 3.873155 5.095303 19 O 3.794241 4.188814 3.805901 2.923350 4.493592 20 C 3.077674 2.708549 2.250266 3.031907 3.835126 21 H 3.363499 2.647106 2.342942 3.708778 3.985756 22 C 2.745797 3.053665 2.966542 2.334522 3.372786 23 H 2.639291 3.308120 3.624175 2.366327 2.930590 6 7 8 9 10 6 H 0.000000 7 H 2.514648 0.000000 8 H 4.287512 4.876896 0.000000 9 C 3.998068 3.513619 2.196699 0.000000 10 H 4.908176 4.157880 2.460995 1.108050 0.000000 11 H 4.553486 4.227422 2.585436 1.112244 1.769373 12 C 3.482070 2.197630 3.512275 1.540681 2.192479 13 H 3.842031 2.585894 4.204191 2.177362 2.913976 14 H 4.295179 2.461039 4.181478 2.192414 2.323863 15 C 5.406671 4.089007 4.182100 3.352228 2.742067 16 H 6.280408 4.949557 5.050379 4.427529 3.740463 17 H 5.743942 4.214742 4.286985 3.032699 2.276458 18 O 4.454020 2.901341 4.525537 3.501434 3.331768 19 O 5.061534 4.441578 3.006908 2.940671 2.373020 20 C 3.323993 2.577630 3.720695 3.193389 3.337526 21 H 2.915335 2.339255 4.472883 3.991427 4.305176 22 C 3.802483 3.642740 2.681362 2.848407 2.821664 23 H 3.929924 4.386957 2.393460 3.350069 3.404218 11 12 13 14 15 11 H 0.000000 12 C 2.177378 0.000000 13 H 2.274302 1.112667 0.000000 14 H 2.887157 1.107386 1.769380 0.000000 15 C 4.357667 3.332242 4.350458 2.733839 0.000000 16 H 5.417114 4.408172 5.410494 3.733849 1.098004 17 H 3.874539 3.016882 3.880187 2.259704 1.097230 18 O 4.561345 2.922083 3.921106 2.381385 1.453843 19 O 3.942876 3.480529 4.552422 3.323252 1.455461 20 C 4.282339 2.825380 3.875676 2.832465 2.293651 21 H 5.020627 3.375020 4.289189 3.457541 3.241857 22 C 3.911672 3.177187 4.263446 3.342924 2.292579 23 H 4.285144 3.942621 4.963110 4.286340 3.248735 16 17 18 19 20 16 H 0.000000 17 H 1.862135 0.000000 18 O 2.078988 2.083033 0.000000 19 O 2.079311 2.083218 2.332938 0.000000 20 C 3.001140 3.003498 1.408986 2.270218 0.000000 21 H 3.809442 3.955790 2.063511 3.306712 1.071973 22 C 2.998181 3.002979 2.271539 1.404979 1.361934 23 H 3.827632 3.949758 3.316308 2.063244 2.252479 21 22 23 21 H 0.000000 22 C 2.247963 0.000000 23 H 2.876035 1.070329 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): 1.8792303 1.0808360 1.0087969 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 382.3116745470 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000085 -0.000011 0.000196 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) = -0.154035260923E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.77D-04 Max=7.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.94D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.87D-06 Max=7.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.29D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.25D-07 Max=3.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.09D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.82D-09 Max=8.40D-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 0.000211038 -0.003090057 0.000912135 2 6 0.000309461 0.002934196 0.001265982 3 6 0.020484222 0.006884663 0.011733787 4 6 0.017677389 -0.005945350 0.009327716 5 1 -0.000666924 0.000237176 -0.000700876 6 1 -0.000695798 -0.000267525 -0.000793603 7 1 0.001012348 0.000380555 0.000711381 8 1 0.001090538 -0.000421699 0.000717348 9 6 0.000862146 -0.000097148 -0.000401806 10 1 -0.000113167 0.000018664 -0.000795814 11 1 -0.000585372 0.000111696 0.000642106 12 6 0.001084259 0.000097376 0.000087817 13 1 -0.000640907 -0.000267803 0.000825007 14 1 -0.000154872 0.000041663 -0.000852370 15 6 -0.002073515 -0.000294822 0.001108230 16 1 -0.000169371 -0.000022445 0.000090274 17 1 -0.000117661 0.000026167 0.000075624 18 8 -0.002033255 0.000298509 0.001042927 19 8 -0.002253610 -0.000884525 0.001763734 20 6 -0.018692172 -0.002632126 -0.015528072 21 1 0.000866868 0.000277021 0.001071968 22 6 -0.016106023 0.002878889 -0.013254891 23 1 0.000704379 -0.000263075 0.000951397 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484222 RMS 0.005563422 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 = 0.000006872 at pt 34 Maximum DWI gradient std dev = 0.007288645 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.03113 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063648 -0.658940 -0.700937 2 6 0 2.014841 0.784054 -0.646651 3 6 0 1.144942 1.377523 0.210341 4 6 0 1.245516 -1.376375 0.108638 5 1 0 2.643242 -1.122659 -1.493560 6 1 0 2.560560 1.345796 -1.398169 7 1 0 0.905633 2.438860 0.148545 8 1 0 1.069450 -2.439901 -0.045711 9 6 0 0.742330 -0.835119 1.417467 10 1 0 -0.252597 -1.258966 1.658871 11 1 0 1.430481 -1.218239 2.203258 12 6 0 0.708164 0.704017 1.482152 13 1 0 1.410624 1.051425 2.272543 14 1 0 -0.292800 1.060615 1.794100 15 6 0 -2.349070 -0.046352 0.381933 16 1 0 -3.391092 -0.043012 0.035832 17 1 0 -2.201758 -0.100231 1.467795 18 8 0 -1.698176 1.155059 -0.116418 19 8 0 -1.667857 -1.175352 -0.234910 20 6 0 -0.687958 0.722390 -0.996450 21 1 0 -0.326464 1.518022 -1.615923 22 6 0 -0.672959 -0.633232 -1.065304 23 1 0 -0.255129 -1.361692 -1.728211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444839 0.000000 3 C 2.412805 1.357705 0.000000 4 C 1.356269 2.414492 2.757610 0.000000 5 H 1.085917 2.178921 3.376254 2.141272 0.000000 6 H 2.179912 1.085423 2.142962 3.377872 2.471681 7 H 3.414525 2.145009 1.089736 3.830552 4.289547 8 H 2.142329 3.413030 3.826746 1.088995 2.511615 9 C 2.502910 2.915748 2.552456 1.503060 3.488585 10 H 3.360613 3.825002 3.316991 2.159016 4.282790 11 H 3.024577 3.531662 3.285001 2.108709 3.891836 12 C 2.908757 2.499123 1.503958 2.550161 3.992009 13 H 3.491901 2.993035 2.104662 3.256372 4.519903 14 H 3.838610 3.370305 2.162366 3.338581 4.918916 15 C 4.584753 4.559745 3.776902 3.842487 5.440505 16 H 5.538627 5.511255 4.756467 4.825070 6.318059 17 H 4.817598 4.799224 3.868508 3.919127 5.769663 18 O 4.217058 3.768990 2.870468 3.888976 5.092390 19 O 3.795786 4.191785 3.824560 2.940438 4.491386 20 C 3.093014 2.726038 2.290212 3.060124 3.840342 21 H 3.359910 2.638163 2.349471 3.717898 3.975843 22 C 2.760878 3.067285 2.995859 2.368744 3.379369 23 H 2.631706 3.305564 3.636135 2.371954 2.917662 6 7 8 9 10 6 H 0.000000 7 H 2.515134 0.000000 8 H 4.287663 4.885374 0.000000 9 C 3.998769 3.515077 2.196185 0.000000 10 H 4.903482 4.158906 2.459272 1.108063 0.000000 11 H 4.563073 4.227492 2.584698 1.112565 1.769398 12 C 3.484179 2.197085 3.514131 1.540873 2.192623 13 H 3.857867 2.586766 4.204767 2.176423 2.912182 14 H 4.291104 2.458384 4.182613 2.192522 2.323868 15 C 5.404749 4.101687 4.195026 3.354287 2.737920 16 H 6.277524 4.963289 5.064402 4.429620 3.736704 17 H 5.743207 4.224131 4.297158 3.034839 2.275611 18 O 4.451528 2.915162 4.537455 3.502810 3.326990 19 O 5.058544 4.453360 3.021213 2.941957 2.365662 20 C 3.332099 2.607070 3.740651 3.209136 3.341562 21 H 2.900343 2.340801 4.480993 3.985103 4.294344 22 C 3.805654 3.661029 2.709172 2.864953 2.826549 23 H 3.920143 4.394744 2.397467 3.341780 3.388640 11 12 13 14 15 11 H 0.000000 12 C 2.176421 0.000000 13 H 2.270809 1.113040 0.000000 14 H 2.886223 1.107431 1.769363 0.000000 15 C 4.356094 3.334699 4.349117 2.729073 0.000000 16 H 5.415392 4.410646 5.408988 3.729466 1.098001 17 H 3.870919 3.019051 3.875982 2.257911 1.097133 18 O 4.560914 2.923925 3.922054 2.373622 1.454443 19 O 3.942867 3.482213 4.552241 3.317712 1.455743 20 C 4.300228 2.844814 3.898542 2.838612 2.291330 21 H 5.015987 3.366174 4.284315 3.440728 3.244939 22 C 3.930673 3.191437 4.280258 3.345121 2.290910 23 H 4.279989 3.937197 4.960232 4.275005 3.250756 16 17 18 19 20 16 H 0.000000 17 H 1.862340 0.000000 18 O 2.079547 2.083045 0.000000 19 O 2.079672 2.083301 2.333619 0.000000 20 C 2.993055 3.006792 1.407906 2.267503 0.000000 21 H 3.815372 3.955349 2.064425 3.310709 1.071193 22 C 2.991506 3.006311 2.269238 1.404731 1.357452 23 H 3.832105 3.949064 3.318780 2.064091 2.250825 21 22 23 21 H 0.000000 22 C 2.247473 0.000000 23 H 2.882785 1.069898 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): 1.8722589 1.0756232 1.0045545 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 381.9376902991 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000069 -0.000012 0.000197 Rot= 1.000000 -0.000005 0.000032 0.000004 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) = -0.189517522343E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=6.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.64D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.19D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.19D-06 Max=7.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.81D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.59D-08 Max=4.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.30D-09 Max=5.21D-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 0.000515518 -0.002424277 0.000669592 2 6 0.000698121 0.002273331 0.000975024 3 6 0.020116842 0.006709826 0.011776200 4 6 0.017478309 -0.005824018 0.009461232 5 1 -0.000604098 0.000213937 -0.000644051 6 1 -0.000634376 -0.000247179 -0.000731504 7 1 0.001316049 0.000456398 0.000876810 8 1 0.001358271 -0.000478329 0.000856099 9 6 0.001272004 -0.000140092 -0.000108012 10 1 -0.000120714 0.000046106 -0.000891053 11 1 -0.000678153 0.000097808 0.000740277 12 6 0.001539354 0.000146361 0.000457825 13 1 -0.000735723 -0.000273619 0.000935352 14 1 -0.000161806 0.000023835 -0.000949841 15 6 -0.002267502 -0.000288615 0.001162433 16 1 -0.000192807 -0.000027762 0.000106856 17 1 -0.000133371 0.000026534 0.000080979 18 8 -0.002561343 0.000196124 0.000949996 19 8 -0.002677685 -0.000836409 0.001735946 20 6 -0.018433438 -0.001788361 -0.015530669 21 1 0.000580186 0.000221362 0.000804995 22 6 -0.016100964 0.002128185 -0.013418853 23 1 0.000427327 -0.000211146 0.000684365 ------------------------------------------------------------------- Cartesian Forces: Max 0.020116842 RMS 0.005518270 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 = 0.000004138 at pt 34 Maximum DWI gradient std dev = 0.005300306 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 = 1.28895 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064130 -0.660817 -0.700421 2 6 0 2.015490 0.785798 -0.645880 3 6 0 1.161630 1.382974 0.220091 4 6 0 1.260068 -1.381103 0.116508 5 1 0 2.637667 -1.120729 -1.499789 6 1 0 2.554715 1.343569 -1.405261 7 1 0 0.920054 2.443601 0.157947 8 1 0 1.084132 -2.444810 -0.036617 9 6 0 0.743543 -0.835236 1.417492 10 1 0 -0.253966 -1.258398 1.649685 11 1 0 1.423490 -1.217470 2.211133 12 6 0 0.709615 0.704140 1.482670 13 1 0 1.403113 1.048852 2.282448 14 1 0 -0.294608 1.060787 1.784357 15 6 0 -2.351032 -0.046589 0.382913 16 1 0 -3.393130 -0.043314 0.036986 17 1 0 -2.203131 -0.099966 1.468625 18 8 0 -1.699940 1.155149 -0.115869 19 8 0 -1.669658 -1.175856 -0.233848 20 6 0 -0.703237 0.720951 -1.009307 21 1 0 -0.321602 1.520845 -1.609776 22 6 0 -0.686406 -0.631498 -1.076469 23 1 0 -0.251790 -1.364169 -1.723135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448460 0.000000 3 C 2.416388 1.354844 0.000000 4 C 1.353773 2.418131 2.767769 0.000000 5 H 1.086026 2.179704 3.377158 2.139623 0.000000 6 H 2.180605 1.085602 2.141030 3.378718 2.467505 7 H 3.418057 2.143462 1.089564 3.840011 4.289840 8 H 2.140949 3.416936 3.837165 1.088977 2.511480 9 C 2.501985 2.916008 2.555195 1.502441 3.489948 10 H 3.354650 3.820837 3.320316 2.158238 4.277812 11 H 3.032726 3.539218 3.285593 2.107353 3.905704 12 C 2.909244 2.498540 1.503076 2.552966 3.992817 13 H 3.501059 3.003216 2.103156 3.258288 4.531723 14 H 3.834278 3.364257 2.161333 3.340893 4.913538 15 C 4.587433 4.562653 3.795913 3.859008 5.439251 16 H 5.541369 5.514246 4.776365 4.842340 6.316091 17 H 4.819629 4.801299 3.883242 3.932337 5.769467 18 O 4.219912 3.771174 2.890217 3.904897 5.090156 19 O 3.797911 4.195018 3.843158 2.957730 4.489843 20 C 3.108539 2.743677 2.329684 3.088795 3.846296 21 H 3.358317 2.632753 2.359534 3.728678 3.968284 22 C 2.776278 3.081295 3.025625 2.402887 3.386445 23 H 2.627572 3.305056 3.649751 2.381237 2.908283 6 7 8 9 10 6 H 0.000000 7 H 2.515115 0.000000 8 H 4.288078 4.895032 0.000000 9 C 3.999434 3.516871 2.195715 0.000000 10 H 4.898125 4.160337 2.457986 1.108154 0.000000 11 H 4.573499 4.227583 2.583391 1.112787 1.769395 12 C 3.486174 2.196566 3.516302 1.541128 2.192701 13 H 3.874563 2.586924 4.205411 2.175538 2.910275 14 H 4.286288 2.456173 4.184027 2.192544 2.323448 15 C 5.403375 4.117239 4.210441 3.356890 2.733291 16 H 6.275379 4.980254 5.081188 4.432268 3.732503 17 H 5.742832 4.235788 4.309309 3.037453 2.274641 18 O 4.449733 2.932482 4.551598 3.504774 3.321631 19 O 5.056188 4.467726 3.038503 2.943890 2.357689 20 C 3.340463 2.639144 3.763357 3.225561 3.345132 21 H 2.889023 2.349049 4.491918 3.981206 4.284023 22 C 3.809706 3.682490 2.739379 2.882032 2.830535 23 H 3.912718 4.405769 2.407657 3.336765 3.374479 11 12 13 14 15 11 H 0.000000 12 C 2.175513 0.000000 13 H 2.267535 1.113288 0.000000 14 H 2.885213 1.107554 1.769320 0.000000 15 C 4.354350 3.337757 4.347623 2.723822 0.000000 16 H 5.413444 4.413752 5.407298 3.724672 1.098018 17 H 3.866848 3.021734 3.871316 2.255991 1.097039 18 O 4.560710 2.926549 3.923284 2.365316 1.454950 19 O 3.942997 3.484502 4.552251 3.311568 1.455990 20 C 4.318758 2.864678 3.921719 2.843769 2.289676 21 H 5.014285 3.360600 4.283319 3.425276 3.247498 22 C 3.950108 3.206555 4.297905 3.346888 2.289736 23 H 4.278615 3.934385 4.960450 4.264357 3.252425 16 17 18 19 20 16 H 0.000000 17 H 1.862497 0.000000 18 O 2.080041 2.083060 0.000000 19 O 2.079990 2.083398 2.334185 0.000000 20 C 2.985691 3.010603 1.407187 2.265652 0.000000 21 H 3.820039 3.955215 2.065261 3.314004 1.070532 22 C 2.985314 3.010064 2.267623 1.404678 1.354220 23 H 3.835453 3.948831 3.320754 2.064894 2.249684 21 22 23 21 H 0.000000 22 C 2.247238 0.000000 23 H 2.888084 1.069521 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): 1.8650197 1.0700703 1.0001215 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 381.5327687883 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000057 -0.000013 0.000194 Rot= 1.000000 -0.000006 0.000038 0.000005 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) = -0.224219965110E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.39D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.02D-05 Max=3.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.61D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=9.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.61D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.85D-08 Max=3.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.45D-09 Max=5.58D-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 0.000708752 -0.001845502 0.000464887 2 6 0.000944648 0.001700095 0.000741192 3 6 0.019189656 0.006189902 0.011349176 4 6 0.016795005 -0.005393317 0.009219460 5 1 -0.000521951 0.000184387 -0.000564314 6 1 -0.000550345 -0.000217977 -0.000640279 7 1 0.001554605 0.000499005 0.000999813 8 1 0.001560641 -0.000501788 0.000956078 9 6 0.001617001 -0.000159822 0.000181424 10 1 -0.000116947 0.000072803 -0.000946455 11 1 -0.000736867 0.000070540 0.000790659 12 6 0.001916857 0.000174873 0.000791766 13 1 -0.000793412 -0.000256038 0.000987345 14 1 -0.000153948 0.000005329 -0.001004014 15 6 -0.002379931 -0.000270129 0.001164462 16 1 -0.000209896 -0.000032245 0.000123024 17 1 -0.000139534 0.000025877 0.000081772 18 8 -0.002975585 0.000065711 0.000749317 19 8 -0.002976120 -0.000721649 0.001580356 20 6 -0.017585220 -0.001141750 -0.014918884 21 1 0.000293079 0.000164286 0.000527455 22 6 -0.015598116 0.001544037 -0.013051119 23 1 0.000157630 -0.000156630 0.000416878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019189656 RMS 0.005300597 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 = 0.000002497 at pt 34 Maximum DWI gradient std dev = 0.003993573 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54679 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064782 -0.662296 -0.700060 2 6 0 2.016358 0.787144 -0.645275 3 6 0 1.178123 1.388143 0.229813 4 6 0 1.274559 -1.385604 0.124446 5 1 0 2.632715 -1.119013 -1.505410 6 1 0 2.549511 1.341547 -1.411639 7 1 0 0.937291 2.448862 0.168869 8 1 0 1.101276 -2.450076 -0.026236 9 6 0 0.745089 -0.835364 1.417758 10 1 0 -0.255342 -1.257558 1.639666 11 1 0 1.415746 -1.216998 2.219729 12 6 0 0.711432 0.704282 1.483476 13 1 0 1.394855 1.046435 2.293146 14 1 0 -0.296392 1.060800 1.773784 15 6 0 -2.353159 -0.046818 0.383925 16 1 0 -3.395412 -0.043672 0.038363 17 1 0 -2.204586 -0.099699 1.469479 18 8 0 -1.702026 1.155156 -0.115453 19 8 0 -1.671707 -1.176293 -0.232871 20 6 0 -0.718325 0.719984 -1.022064 21 1 0 -0.319468 1.522999 -1.605963 22 6 0 -0.699897 -0.630176 -1.087695 23 1 0 -0.251049 -1.366037 -1.720335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451283 0.000000 3 C 2.419738 1.352634 0.000000 4 C 1.351828 2.421480 2.777422 0.000000 5 H 1.086152 2.180175 3.378265 2.138245 0.000000 6 H 2.180984 1.085786 2.139450 3.379706 2.463751 7 H 3.421341 2.142083 1.089421 3.849526 4.290385 8 H 2.139753 3.420552 3.847518 1.088959 2.510974 9 C 2.501339 2.916292 2.557874 1.501918 3.491203 10 H 3.348378 3.816069 3.322987 2.157055 4.272186 11 H 3.042057 3.547614 3.286790 2.106792 3.920111 12 C 2.909798 2.498254 1.502377 2.555719 3.993641 13 H 3.511104 3.014600 2.102636 3.260758 4.544281 14 H 3.829375 3.357908 2.159906 3.342618 4.907583 15 C 4.590429 4.565897 3.814815 3.875566 5.438577 16 H 5.544519 5.517687 4.796245 4.859714 6.314896 17 H 4.821921 4.803649 3.897841 3.945518 5.769614 18 O 4.223001 3.773927 2.910112 3.920850 5.088595 19 O 3.800502 4.198450 3.861599 2.975226 4.488952 20 C 3.124111 2.761335 2.368575 3.117623 3.852922 21 H 3.358694 2.630682 2.372981 3.741017 3.963045 22 C 2.791907 3.095573 3.055552 2.436890 3.394076 23 H 2.626649 3.306520 3.664849 2.393968 2.902294 6 7 8 9 10 6 H 0.000000 7 H 2.514638 0.000000 8 H 4.288721 4.905563 0.000000 9 C 4.000047 3.518922 2.195286 0.000000 10 H 4.892138 4.162111 2.457181 1.108311 0.000000 11 H 4.584584 4.227703 2.581420 1.112917 1.769365 12 C 3.488027 2.196079 3.518690 1.541416 2.192685 13 H 3.891755 2.586256 4.206104 2.174780 2.908362 14 H 4.280761 2.454475 4.185665 2.192459 2.322597 15 C 5.402572 4.135424 4.228119 3.360022 2.728298 16 H 6.274030 5.000208 5.100505 4.435454 3.727966 17 H 5.742776 4.249488 4.323211 3.040470 2.273577 18 O 4.448641 2.953051 4.567729 3.507317 3.315800 19 O 5.054473 4.484420 3.058538 2.946474 2.349274 20 C 3.349159 2.673650 3.788390 3.242441 3.348110 21 H 2.881272 2.363619 4.505483 3.979705 4.274310 22 C 3.814615 3.706725 2.771814 2.899548 2.833679 23 H 3.907613 4.419807 2.423612 3.334896 3.361755 11 12 13 14 15 11 H 0.000000 12 C 2.174728 0.000000 13 H 2.264719 1.113419 0.000000 14 H 2.884206 1.107743 1.769254 0.000000 15 C 4.352487 3.341389 4.346025 2.718237 0.000000 16 H 5.411312 4.417461 5.405464 3.719606 1.098051 17 H 3.862387 3.024854 3.866268 2.254010 1.096949 18 O 4.560777 2.929956 3.924773 2.356677 1.455367 19 O 3.943256 3.487372 4.552481 3.304957 1.456203 20 C 4.337670 2.884820 3.944961 2.847974 2.288553 21 H 5.015423 3.358227 4.285915 3.411284 3.249597 22 C 3.969806 3.222352 4.316144 3.348176 2.288940 23 H 4.280715 3.934082 4.963573 4.254464 3.253784 16 17 18 19 20 16 H 0.000000 17 H 1.862606 0.000000 18 O 2.080482 2.083084 0.000000 19 O 2.080278 2.083509 2.334601 0.000000 20 C 2.979005 3.014737 1.406764 2.264428 0.000000 21 H 3.823571 3.955397 2.066009 3.316642 1.069980 22 C 2.979563 3.014073 2.266479 1.404772 1.351880 23 H 3.837797 3.949029 3.322257 2.065629 2.248869 21 22 23 21 H 0.000000 22 C 2.247108 0.000000 23 H 2.892109 1.069200 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): 1.8576785 1.0642319 0.9955445 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 381.1047949755 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000051 -0.000013 0.000190 Rot= 1.000000 -0.000007 0.000042 0.000005 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) = -0.257372330925E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.13D-06 Max=6.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.49D-07 Max=8.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.53D-07 Max=1.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.75D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.45D-09 Max=4.30D-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 0.000816839 -0.001385574 0.000297912 2 6 0.001079881 0.001246263 0.000562008 3 6 0.017986129 0.005489256 0.010669363 4 6 0.015863767 -0.004799414 0.008768758 5 1 -0.000434765 0.000153452 -0.000478986 6 1 -0.000458771 -0.000184958 -0.000539894 7 1 0.001719784 0.000510139 0.001079822 8 1 0.001693977 -0.000496812 0.001018762 9 6 0.001886224 -0.000158739 0.000437599 10 1 -0.000103427 0.000095638 -0.000967114 11 1 -0.000763624 0.000037427 0.000800672 12 6 0.002204126 0.000183435 0.001061237 13 1 -0.000816105 -0.000223896 0.000990250 14 1 -0.000134022 -0.000010914 -0.001020279 15 6 -0.002429747 -0.000246004 0.001128791 16 1 -0.000221645 -0.000035581 0.000138337 17 1 -0.000136687 0.000024726 0.000078921 18 8 -0.003284179 -0.000067027 0.000476719 19 8 -0.003172109 -0.000571306 0.001336951 20 6 -0.016440683 -0.000691129 -0.013940247 21 1 0.000042252 0.000115858 0.000276998 22 6 -0.014823607 0.001123920 -0.012357690 23 1 -0.000073608 -0.000108761 0.000181112 ------------------------------------------------------------------- Cartesian Forces: Max 0.017986129 RMS 0.004990567 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 = 0.000001496 at pt 34 Maximum DWI gradient std dev = 0.003135037 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80464 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065561 -0.663467 -0.699831 2 6 0 2.017385 0.788181 -0.644795 3 6 0 1.194441 1.392947 0.239457 4 6 0 1.289010 -1.389800 0.132415 5 1 0 2.628398 -1.117515 -1.510429 6 1 0 2.544981 1.339751 -1.417280 7 1 0 0.957058 2.454474 0.181155 8 1 0 1.120619 -2.455543 -0.014690 9 6 0 0.746952 -0.835490 1.418258 10 1 0 -0.256648 -1.256458 1.628952 11 1 0 1.407398 -1.216878 2.228837 12 6 0 0.713595 0.704432 1.484550 13 1 0 1.386021 1.044274 2.304377 14 1 0 -0.298057 1.060669 1.762547 15 6 0 -2.355445 -0.047038 0.384956 16 1 0 -3.397943 -0.044083 0.039990 17 1 0 -2.206057 -0.099430 1.470337 18 8 0 -1.704430 1.155074 -0.115219 19 8 0 -1.673997 -1.176648 -0.232024 20 6 0 -0.733205 0.719351 -1.034613 21 1 0 -0.319825 1.524604 -1.604325 22 6 0 -0.713423 -0.629145 -1.098892 23 1 0 -0.252663 -1.367390 -1.719628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453490 0.000000 3 C 2.422799 1.350882 0.000000 4 C 1.350269 2.424497 2.786411 0.000000 5 H 1.086284 2.180444 3.379461 2.137062 0.000000 6 H 2.181160 1.085965 2.138122 3.380749 2.460445 7 H 3.424393 2.140799 1.089306 3.858887 4.291146 8 H 2.138660 3.423881 3.857579 1.088946 2.510169 9 C 2.500924 2.916590 2.560420 1.501492 3.492360 10 H 3.341784 3.810734 3.325011 2.155565 4.265970 11 H 3.052301 3.556699 3.288491 2.106870 3.934822 12 C 2.910409 2.498197 1.501839 2.558355 3.994478 13 H 3.521849 3.026850 2.102896 3.263670 4.557365 14 H 3.823956 3.351241 2.158185 3.343787 4.901122 15 C 4.593696 4.569422 3.833590 3.892151 5.438483 16 H 5.548049 5.521537 4.816101 4.877195 6.314494 17 H 4.824364 4.806152 3.912243 3.958609 5.770045 18 O 4.226310 3.777165 2.930159 3.936800 5.087698 19 O 3.803484 4.202051 3.879826 2.992935 4.488699 20 C 3.139643 2.778929 2.406825 3.146400 3.860163 21 H 3.360927 2.631648 2.389533 3.754780 3.960004 22 C 2.807700 3.110037 3.085446 2.470720 3.402299 23 H 2.628622 3.309814 3.681248 2.409839 2.899433 6 7 8 9 10 6 H 0.000000 7 H 2.513782 0.000000 8 H 4.289559 4.916642 0.000000 9 C 4.000607 3.521141 2.194888 0.000000 10 H 4.885586 4.164158 2.456873 1.108520 0.000000 11 H 4.596152 4.227840 2.578749 1.112962 1.769315 12 C 3.489730 2.195622 3.521197 1.541710 2.192559 13 H 3.909120 2.584714 4.206807 2.174196 2.906531 14 H 4.274582 2.453325 4.187476 2.192259 2.321344 15 C 5.402352 4.155932 4.247779 3.363663 2.723081 16 H 6.273514 5.022822 5.122063 4.439155 3.723223 17 H 5.742990 4.264940 4.338588 3.043807 2.272459 18 O 4.448254 2.976541 4.585582 3.510437 3.309636 19 O 5.053402 4.503133 3.081020 2.949713 2.340615 20 C 3.358249 2.710301 3.815345 3.259597 3.350448 21 H 2.876851 2.383910 4.521436 3.980460 4.265252 22 C 3.820356 3.733327 2.806232 2.917416 2.836070 23 H 3.904720 4.436557 2.444748 3.335936 3.350419 11 12 13 14 15 11 H 0.000000 12 C 2.174111 0.000000 13 H 2.262514 1.113448 0.000000 14 H 2.883265 1.107983 1.769171 0.000000 15 C 4.350564 3.345567 4.344388 2.712493 0.000000 16 H 5.409047 4.421739 5.403543 3.714428 1.098095 17 H 3.857599 3.028327 3.860920 2.252039 1.096865 18 O 4.561165 2.934141 3.926527 2.347936 1.455702 19 O 3.943659 3.490800 4.552969 3.298047 1.456384 20 C 4.356750 2.905105 3.968066 2.851308 2.287835 21 H 5.019178 3.358837 4.291687 3.398755 3.251314 22 C 3.989623 3.238669 4.334770 3.349005 2.288425 23 H 4.285887 3.936097 4.969308 4.245359 3.254888 16 17 18 19 20 16 H 0.000000 17 H 1.862672 0.000000 18 O 2.080877 2.083122 0.000000 19 O 2.080549 2.083631 2.334844 0.000000 20 C 2.972950 3.019018 1.406563 2.263636 0.000000 21 H 3.826141 3.955869 2.066669 3.318698 1.069527 22 C 2.974222 3.018193 2.265644 1.404963 1.350171 23 H 3.839295 3.949601 3.323339 2.066287 2.248256 21 22 23 21 H 0.000000 22 C 2.247001 0.000000 23 H 2.895071 1.068934 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): 1.8503644 1.0581527 0.9908548 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 380.6601583094 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000051 -0.000012 0.000184 Rot= 1.000000 -0.000008 0.000046 0.000005 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) = -0.288570748556E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.73D-06 Max=5.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=7.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.49D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.93D-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 0.000869119 -0.001034957 0.000162520 2 6 0.001140900 0.000902621 0.000424912 3 6 0.016667989 0.004723817 0.009875693 4 6 0.014817818 -0.004144217 0.008215073 5 1 -0.000351572 0.000123991 -0.000398157 6 1 -0.000369469 -0.000151628 -0.000442719 7 1 0.001813954 0.000494495 0.001120310 8 1 0.001762614 -0.000469534 0.001048010 9 6 0.002082283 -0.000142807 0.000648572 10 1 -0.000082239 0.000112770 -0.000958763 11 1 -0.000762712 0.000005141 0.000780193 12 6 0.002404700 0.000176237 0.001259043 13 1 -0.000808513 -0.000185873 0.000956286 14 1 -0.000105326 -0.000023313 -0.001005013 15 6 -0.002431837 -0.000220571 0.001066691 16 1 -0.000228948 -0.000037707 0.000152435 17 1 -0.000126202 0.000023405 0.000073299 18 8 -0.003507205 -0.000181922 0.000166909 19 8 -0.003294453 -0.000412857 0.001041290 20 6 -0.015171139 -0.000394373 -0.012768188 21 1 -0.000157882 0.000078995 0.000071463 22 6 -0.013906478 0.000829247 -0.011480428 23 1 -0.000255402 -0.000070961 -0.000009431 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667989 RMS 0.004637344 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 = 0.000000870 at pt 34 Maximum DWI gradient std dev = 0.002601937 at pt 47 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 = 2.06250 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066441 -0.664401 -0.699718 2 6 0 2.018538 0.788980 -0.644414 3 6 0 1.210606 1.397336 0.249000 4 6 0 1.303441 -1.393646 0.140399 5 1 0 2.624696 -1.116232 -1.514883 6 1 0 2.541126 1.338194 -1.422200 7 1 0 0.979023 2.460262 0.194630 8 1 0 1.141866 -2.461059 -0.002118 9 6 0 0.749120 -0.835603 1.418981 10 1 0 -0.257800 -1.255125 1.617689 11 1 0 1.398603 -1.217119 2.238277 12 6 0 0.716085 0.704578 1.485866 13 1 0 1.376796 1.042417 2.315909 14 1 0 -0.299505 1.060421 1.750817 15 6 0 -2.357884 -0.047249 0.385993 16 1 0 -3.400725 -0.044544 0.041900 17 1 0 -2.207475 -0.099157 1.471178 18 8 0 -1.707157 1.154909 -0.115206 19 8 0 -1.676530 -1.176912 -0.231348 20 6 0 -0.747876 0.718948 -1.046870 21 1 0 -0.322382 1.525776 -1.604618 22 6 0 -0.726977 -0.628320 -1.109990 23 1 0 -0.256353 -1.368328 -1.720775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455222 0.000000 3 C 2.425548 1.349459 0.000000 4 C 1.348986 2.427169 2.794637 0.000000 5 H 1.086413 2.180591 3.380674 2.136032 0.000000 6 H 2.181214 1.086133 2.136982 3.381794 2.457596 7 H 3.427223 2.139572 1.089219 3.867919 4.292083 8 H 2.137631 3.426930 3.867170 1.088939 2.509144 9 C 2.500706 2.916897 2.562780 1.501152 3.493436 10 H 3.334881 3.804890 3.326421 2.153845 4.259235 11 H 3.063220 3.566322 3.290583 2.107441 3.949644 12 C 2.911073 2.498319 1.501433 2.560823 3.995327 13 H 3.533107 3.039667 2.103735 3.266899 4.570775 14 H 3.818093 3.344269 2.156247 3.344447 4.894238 15 C 4.597206 4.573193 3.852236 3.908760 5.438949 16 H 5.551949 5.525776 4.835937 4.894789 6.314887 17 H 4.826868 4.808711 3.926384 3.971550 5.770691 18 O 4.229845 3.780842 2.950383 3.952742 5.087448 19 O 3.806819 4.205815 3.897826 3.010879 4.489063 20 C 3.155083 2.796412 2.444410 3.174990 3.867966 21 H 3.364848 2.635293 2.408828 3.769803 3.958981 22 C 2.823617 3.124636 3.115183 2.504355 3.411116 23 H 2.633143 3.314763 3.698767 2.428490 2.899377 6 7 8 9 10 6 H 0.000000 7 H 2.512637 0.000000 8 H 4.290558 4.927944 0.000000 9 C 4.001123 3.523437 2.194512 0.000000 10 H 4.878547 4.166404 2.457055 1.108771 0.000000 11 H 4.608044 4.227962 2.575397 1.112937 1.769250 12 C 3.491288 2.195188 3.523727 1.541987 2.192320 13 H 3.926399 2.582311 4.207468 2.173802 2.904844 14 H 4.267831 2.452734 4.189410 2.191948 2.319745 15 C 5.402714 4.178418 4.269118 3.367795 2.717792 16 H 6.273847 5.047729 5.145544 4.443348 3.718413 17 H 5.743416 4.281818 4.355143 3.047381 2.271334 18 O 4.448565 3.002583 4.604883 3.514138 3.303305 19 O 5.052970 4.523544 3.105629 2.953617 2.331919 20 C 3.367769 2.748759 3.843836 3.276896 3.352165 21 H 2.875438 2.409194 4.539481 3.983263 4.256859 22 C 3.826898 3.761888 2.842339 2.935562 2.837823 23 H 3.903881 4.455673 2.470396 3.339586 3.340382 11 12 13 14 15 11 H 0.000000 12 C 2.173677 0.000000 13 H 2.260974 1.113394 0.000000 14 H 2.882425 1.108263 1.769079 0.000000 15 C 4.348649 3.350261 4.342786 2.706770 0.000000 16 H 5.406714 4.426551 5.401603 3.709301 1.098146 17 H 3.852542 3.032063 3.855355 2.250148 1.096788 18 O 4.561923 2.939104 3.928580 2.339328 1.455964 19 O 3.944250 3.494773 4.553761 3.291024 1.456535 20 C 4.375833 2.925429 3.990883 2.853891 2.287418 21 H 5.025247 3.362123 4.300161 3.387629 3.252724 22 C 4.009447 3.255382 4.353620 3.349447 2.288114 23 H 4.293696 3.940192 4.977316 4.237055 3.255788 16 17 18 19 20 16 H 0.000000 17 H 1.862704 0.000000 18 O 2.081236 2.083174 0.000000 19 O 2.080811 2.083760 2.334913 0.000000 20 C 2.967482 3.023291 1.406513 2.263131 0.000000 21 H 3.827940 3.956577 2.067242 3.320258 1.069159 22 C 2.969272 3.022303 2.265006 1.405210 1.348907 23 H 3.840118 3.950472 3.324065 2.066866 2.247768 21 22 23 21 H 0.000000 22 C 2.246883 0.000000 23 H 2.897187 1.068718 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): 1.8431717 1.0518663 0.9860713 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 380.2036980230 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000056 -0.000010 0.000179 Rot= 1.000000 -0.000008 0.000048 0.000006 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) = -0.317625942332E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.14D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.30D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.44D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-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 0.000888255 -0.000773074 0.000054953 2 6 0.001157556 0.000648896 0.000319906 3 6 0.015328866 0.003968307 0.009050159 4 6 0.013734299 -0.003492904 0.007620967 5 1 -0.000277664 0.000097559 -0.000326930 6 1 -0.000288473 -0.000120397 -0.000355583 7 1 0.001845344 0.000458267 0.001126577 8 1 0.001775243 -0.000426340 0.001048604 9 6 0.002214605 -0.000118669 0.000812352 10 1 -0.000055689 0.000123497 -0.000927318 11 1 -0.000739333 -0.000021838 0.000738839 12 6 0.002530510 0.000158603 0.001389972 13 1 -0.000776568 -0.000148548 0.000897530 14 1 -0.000071203 -0.000031345 -0.000965013 15 6 -0.002397938 -0.000196304 0.000987078 16 1 -0.000232596 -0.000038746 0.000165086 17 1 -0.000109911 0.000022078 0.000065691 18 8 -0.003665908 -0.000266776 -0.000151259 19 8 -0.003368864 -0.000266564 0.000721853 20 6 -0.013874676 -0.000207051 -0.011521629 21 1 -0.000305938 0.000052915 -0.000084454 22 6 -0.012921823 0.000621760 -0.010514766 23 1 -0.000388093 -0.000043325 -0.000152617 ------------------------------------------------------------------- Cartesian Forces: Max 0.015328866 RMS 0.004270964 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 = 0.000000471 at pt 34 Maximum DWI gradient std dev = 0.002329767 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32037 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067413 -0.665152 -0.699707 2 6 0 2.019799 0.789595 -0.644112 3 6 0 1.226644 1.401286 0.258437 4 6 0 1.317868 -1.397118 0.148391 5 1 0 2.621565 -1.115152 -1.518834 6 1 0 2.537919 1.336876 -1.426453 7 1 0 1.002840 2.466059 0.209110 8 1 0 1.164711 -2.466487 0.011332 9 6 0 0.751584 -0.835694 1.419917 10 1 0 -0.258720 -1.253600 1.606026 11 1 0 1.389524 -1.217692 2.247899 12 6 0 0.718886 0.704712 1.487400 13 1 0 1.367365 1.040869 2.327555 14 1 0 -0.300648 1.060089 1.738766 15 6 0 -2.360473 -0.047452 0.387023 16 1 0 -3.403765 -0.045050 0.044121 17 1 0 -2.208770 -0.098878 1.471979 18 8 0 -1.710217 1.154675 -0.115450 19 8 0 -1.679319 -1.177088 -0.230881 20 6 0 -0.762341 0.718703 -1.058776 21 1 0 -0.326834 1.526623 -1.606564 22 6 0 -0.740548 -0.627645 -1.120934 23 1 0 -0.261840 -1.368943 -1.723515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456587 0.000000 3 C 2.427982 1.348280 0.000000 4 C 1.347910 2.429503 2.802053 0.000000 5 H 1.086533 2.180670 3.381857 2.135127 0.000000 6 H 2.181204 1.086288 2.135988 3.382807 2.455193 7 H 3.429831 2.138394 1.089156 3.876476 4.293149 8 H 2.136646 3.429702 3.876154 1.088941 2.507975 9 C 2.500658 2.917216 2.564917 1.500884 3.494450 10 H 3.327697 3.798608 3.327270 2.151959 4.252054 11 H 3.074608 3.576336 3.292953 2.108379 3.964431 12 C 2.911784 2.498585 1.501127 2.563087 3.996190 13 H 3.544698 3.052805 2.104983 3.270319 4.584338 14 H 3.811865 3.337027 2.154161 3.344660 4.887019 15 C 4.600947 4.577191 3.870761 3.925397 5.439943 16 H 5.556221 5.530402 4.855771 4.912512 6.316055 17 H 4.829351 4.811240 3.940210 3.984281 5.771474 18 O 4.233629 3.784943 2.970818 3.968698 5.087823 19 O 3.810495 4.209760 3.915618 3.029090 4.490018 20 C 3.170408 2.813765 2.481336 3.203314 3.876273 21 H 3.370264 2.641252 2.430480 3.785917 3.959763 22 C 2.839627 3.139338 3.144689 2.537784 3.420495 23 H 2.639872 3.321185 3.717242 2.449551 2.901780 6 7 8 9 10 6 H 0.000000 7 H 2.511291 0.000000 8 H 4.291678 4.939163 0.000000 9 C 4.001608 3.525727 2.194145 0.000000 10 H 4.871107 4.168786 2.457702 1.109052 0.000000 11 H 4.620118 4.228026 2.571432 1.112854 1.769180 12 C 3.492713 2.194766 3.526194 1.542230 2.191979 13 H 3.943398 2.579119 4.208028 2.173587 2.903333 14 H 4.260596 2.452688 4.191425 2.191541 2.317873 15 C 5.403638 4.202531 4.291829 3.372402 2.712588 16 H 6.275023 5.074551 5.170629 4.448018 3.713685 17 H 5.743984 4.299789 4.372578 3.051116 2.270253 18 O 4.449560 3.030800 4.625376 3.518435 3.296986 19 O 5.053167 4.545337 3.132048 2.958205 2.323400 20 C 3.377726 2.788665 3.873512 3.294243 3.353325 21 H 2.876673 2.438698 4.559300 3.987870 4.249120 22 C 3.834192 3.792021 2.879822 2.953924 2.839066 23 H 3.904914 4.476795 2.499869 3.345526 3.331540 11 12 13 14 15 11 H 0.000000 12 C 2.173420 0.000000 13 H 2.260074 1.113277 0.000000 14 H 2.881698 1.108570 1.768985 0.000000 15 C 4.346815 3.355449 4.341300 2.701247 0.000000 16 H 5.404382 4.431868 5.399720 3.704388 1.098201 17 H 3.847274 3.035979 3.849646 2.248402 1.096717 18 O 4.563106 2.944849 3.930997 2.331083 1.456167 19 O 3.945098 3.499293 4.554911 3.284084 1.456659 20 C 4.394798 2.945716 4.013312 2.855861 2.287216 21 H 5.033292 3.367741 4.310865 3.377806 3.253889 22 C 4.029193 3.272389 4.372563 3.349603 2.287951 23 H 4.303720 3.946118 4.987251 4.229550 3.256528 16 17 18 19 20 16 H 0.000000 17 H 1.862710 0.000000 18 O 2.081564 2.083239 0.000000 19 O 2.081070 2.083888 2.334823 0.000000 20 C 2.962570 3.027428 1.406558 2.262804 0.000000 21 H 3.829154 3.957445 2.067732 3.321411 1.068865 22 C 2.964709 3.026297 2.264492 1.405480 1.347959 23 H 3.840432 3.951555 3.324503 2.067368 2.247364 21 22 23 21 H 0.000000 22 C 2.246745 0.000000 23 H 2.898655 1.068544 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): 1.8361658 1.0453970 0.9812019 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 379.7388443766 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000066 -0.000008 0.000175 Rot= 1.000000 -0.000008 0.000049 0.000006 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) = -0.344476544483E-01 A.U. after 13 cycles NFock= 12 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=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=6.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=4.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.78D-07 Max=7.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.38D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.49D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=3.77D-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 0.000889702 -0.000579334 -0.000026060 2 6 0.001150657 0.000464687 0.000241351 3 6 0.014021725 0.003266528 0.008237427 4 6 0.012657577 -0.002883788 0.007021052 5 1 -0.000215507 0.000074893 -0.000267080 6 1 -0.000218910 -0.000092788 -0.000281453 7 1 0.001824831 0.000408034 0.001104602 8 1 0.001742379 -0.000373303 0.001025595 9 6 0.002295337 -0.000092117 0.000932223 10 1 -0.000026046 0.000128045 -0.000878513 11 1 -0.000698783 -0.000041434 0.000684671 12 6 0.002596967 0.000135684 0.001464341 13 1 -0.000726519 -0.000115871 0.000824168 14 1 -0.000034682 -0.000035262 -0.000906986 15 6 -0.002337547 -0.000174334 0.000897131 16 1 -0.000233268 -0.000038897 0.000176166 17 1 -0.000089768 0.000020778 0.000056801 18 8 -0.003777563 -0.000317350 -0.000456583 19 8 -0.003414548 -0.000144558 0.000399729 20 6 -0.012606319 -0.000093466 -0.010278819 21 1 -0.000407196 0.000035382 -0.000193988 22 6 -0.011915048 0.000472815 -0.009523167 23 1 -0.000477470 -0.000024343 -0.000252609 ------------------------------------------------------------------- Cartesian Forces: Max 0.014021725 RMS 0.003909323 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 = 0.000000212 at pt 34 Maximum DWI gradient std dev = 0.002267024 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 = 0.25788 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 2.068473 -0.665758 -0.699783 2 6 0 2.021166 0.790067 -0.643873 3 6 0 1.242579 1.404794 0.267771 4 6 0 1.332306 -1.400209 0.156391 5 1 0 2.618938 -1.114261 -1.522354 6 1 0 2.535309 1.335788 -1.430108 7 1 0 1.028169 2.471716 0.224406 8 1 0 1.188853 -2.471706 0.025509 9 6 0 0.754342 -0.835760 1.421053 10 1 0 -0.259327 -1.251928 1.594109 11 1 0 1.380317 -1.218548 2.257587 12 6 0 0.721991 0.704828 1.489130 13 1 0 1.357903 1.039605 2.339167 14 1 0 -0.301405 1.059709 1.726553 15 6 0 -2.363210 -0.047648 0.388036 16 1 0 -3.407069 -0.045599 0.046684 17 1 0 -2.209880 -0.098594 1.472722 18 8 0 -1.713633 1.154390 -0.115976 19 8 0 -1.682389 -1.177183 -0.230656 20 6 0 -0.776609 0.718565 -1.070294 21 1 0 -0.332887 1.527230 -1.609877 22 6 0 -0.754123 -0.627084 -1.131683 23 1 0 -0.268865 -1.369316 -1.727593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457666 0.000000 3 C 2.430112 1.347287 0.000000 4 C 1.346994 2.431514 2.808647 0.000000 5 H 1.086642 2.180717 3.382980 2.134332 0.000000 6 H 2.181169 1.086426 2.135113 3.383767 2.453212 7 H 3.432215 2.137264 1.089117 3.884447 4.294293 8 H 2.135703 3.432198 3.884434 1.088951 2.506727 9 C 2.500758 2.917546 2.566811 1.500672 3.495415 10 H 3.320270 3.791960 3.327622 2.149958 4.244491 11 H 3.086288 3.586599 3.295491 2.109581 3.979072 12 C 2.912535 2.498965 1.500894 2.565124 3.997066 13 H 3.556458 3.066059 2.106501 3.273814 4.597901 14 H 3.805347 3.329559 2.151980 3.344491 4.879544 15 C 4.604913 4.581414 3.889186 3.942071 5.441420 16 H 5.560879 5.535426 4.875628 4.930384 6.317965 17 H 4.831745 4.813672 3.953676 3.996750 5.772309 18 O 4.237699 3.789476 2.991514 3.984709 5.088797 19 O 3.814525 4.213922 3.933252 3.047611 4.491532 20 C 3.185612 2.830988 2.517627 3.231329 3.885017 21 H 3.376981 2.649177 2.454108 3.802955 3.962122 22 C 2.855711 3.154125 3.173928 2.571001 3.430381 23 H 2.648497 3.328908 3.736526 2.472670 2.906301 6 7 8 9 10 6 H 0.000000 7 H 2.509825 0.000000 8 H 4.292876 4.950031 0.000000 9 C 4.002073 3.527938 2.193779 0.000000 10 H 4.863349 4.171242 2.458778 1.109355 0.000000 11 H 4.632250 4.227988 2.566951 1.112727 1.769110 12 C 3.494022 2.194349 3.528529 1.542430 2.191552 13 H 3.959980 2.575244 4.208432 2.173525 2.902012 14 H 4.252961 2.453157 4.193484 2.191057 2.315810 15 C 5.405093 4.227933 4.315627 3.377480 2.707623 16 H 6.277022 5.102920 5.197013 4.453154 3.709182 17 H 5.744623 4.318535 4.390612 3.054946 2.269266 18 O 4.451220 3.060831 4.646829 3.523359 3.290861 19 O 5.053978 4.568224 3.159975 2.963507 2.315267 20 C 3.388102 2.829666 3.904057 3.311578 3.354023 21 H 2.880194 2.471663 4.580575 3.994036 4.242011 22 C 3.842173 3.823362 2.918370 2.972452 2.839928 23 H 3.907618 4.499569 2.532503 3.353447 3.323789 11 12 13 14 15 11 H 0.000000 12 C 2.173314 0.000000 13 H 2.259737 1.113114 0.000000 14 H 2.881083 1.108895 1.768899 0.000000 15 C 4.345138 3.361114 4.340013 2.696091 0.000000 16 H 5.402126 4.437671 5.397973 3.699840 1.098257 17 H 3.841852 3.040003 3.843865 2.246858 1.096654 18 O 4.564775 2.951396 3.933858 2.323417 1.456322 19 O 3.946294 3.504379 4.556481 3.277418 1.456759 20 C 4.413562 2.965913 4.035299 2.857368 2.287162 21 H 5.042980 3.375345 4.323367 3.369174 3.254859 22 C 4.048804 3.289614 4.391504 3.349587 2.287892 23 H 4.315576 3.953628 4.998781 4.222836 3.257142 16 17 18 19 20 16 H 0.000000 17 H 1.862701 0.000000 18 O 2.081864 2.083313 0.000000 19 O 2.081326 2.084010 2.334600 0.000000 20 C 2.958193 3.031327 1.406655 2.262585 0.000000 21 H 3.829958 3.958386 2.068141 3.322236 1.068633 22 C 2.960539 3.030091 2.264060 1.405751 1.347236 23 H 3.840392 3.952758 3.324719 2.067798 2.247019 21 22 23 21 H 0.000000 22 C 2.246592 0.000000 23 H 2.899644 1.068407 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): 1.8293892 1.0387605 0.9762462 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 379.2678439116 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000080 -0.000006 0.000172 Rot= 1.000000 -0.000009 0.000048 0.000006 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) = -0.369138737191E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=6.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.76D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=4.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.30D-07 Max=7.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.33D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=3.68D-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 0.000883284 -0.000436491 -0.000080649 2 6 0.001133609 0.000332659 0.000186247 3 6 0.012774308 0.002640832 0.007459533 4 6 0.011612166 -0.002336941 0.006433038 5 1 -0.000165454 0.000056183 -0.000218320 6 1 -0.000161689 -0.000069546 -0.000220718 7 1 0.001763870 0.000349999 0.001060428 8 1 0.001674671 -0.000315724 0.000983934 9 6 0.002336804 -0.000067319 0.001013774 10 1 0.000004635 0.000127318 -0.000817588 11 1 -0.000645965 -0.000053520 0.000623860 12 6 0.002619494 0.000111605 0.001493818 13 1 -0.000664142 -0.000089383 0.000744126 14 1 0.000001748 -0.000035835 -0.000837065 15 6 -0.002258506 -0.000154976 0.000802685 16 1 -0.000231537 -0.000038369 0.000185610 17 1 -0.000067595 0.000019496 0.000047219 18 8 -0.003854063 -0.000335560 -0.000735125 19 8 -0.003443784 -0.000051793 0.000089600 20 6 -0.011395989 -0.000027719 -0.009088280 21 1 -0.000469617 0.000023937 -0.000264353 22 6 -0.010915027 0.000363137 -0.008545386 23 1 -0.000531219 -0.000011989 -0.000316389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012774308 RMS 0.003562605 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 = 0.000000045 at pt 33 Maximum DWI gradient std dev = 0.002358593 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 2.069629 -0.666251 -0.699927 2 6 0 2.022645 0.790428 -0.643677 3 6 0 1.258435 1.407869 0.277006 4 6 0 1.346769 -1.402924 0.164398 5 1 0 2.616744 -1.113540 -1.525515 6 1 0 2.533236 1.334911 -1.433246 7 1 0 1.054685 2.477107 0.240331 8 1 0 1.214012 -2.476619 0.040260 9 6 0 0.757396 -0.835800 1.422381 10 1 0 -0.259552 -1.250155 1.582072 11 1 0 1.371135 -1.219626 2.267251 12 6 0 0.725399 0.704922 1.491039 13 1 0 1.348576 1.038582 2.350639 14 1 0 -0.301706 1.059311 1.714324 15 6 0 -2.366093 -0.047839 0.389021 16 1 0 -3.410646 -0.046188 0.049622 17 1 0 -2.210744 -0.098303 1.473388 18 8 0 -1.717432 1.154073 -0.116809 19 8 0 -1.685773 -1.177210 -0.230703 20 6 0 -0.790691 0.718498 -1.081403 21 1 0 -0.340278 1.527664 -1.614293 22 6 0 -0.767689 -0.626611 -1.142199 23 1 0 -0.277193 -1.369514 -1.732772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458522 0.000000 3 C 2.431956 1.346442 0.000000 4 C 1.346207 2.433226 2.814434 0.000000 5 H 1.086737 2.180754 3.384020 2.133632 0.000000 6 H 2.181133 1.086547 2.134339 3.384659 2.451612 7 H 3.434370 2.136188 1.089096 3.891750 4.295461 8 H 2.134805 3.434422 3.891949 1.088970 2.505453 9 C 2.500979 2.917888 2.568458 1.500504 3.496342 10 H 3.312635 3.785018 3.327547 2.147884 4.236607 11 H 3.098107 3.596983 3.298106 2.110968 3.993479 12 C 2.913315 2.499434 1.500712 2.566923 3.997948 13 H 3.568239 3.079265 2.108186 3.277286 4.611339 14 H 3.798606 3.321908 2.149747 3.344001 4.871877 15 C 4.609109 4.585867 3.907536 3.958795 5.443330 16 H 5.565943 5.540870 4.895539 4.948424 6.320580 17 H 4.833990 4.815952 3.966748 4.008914 5.773107 18 O 4.242103 3.794470 3.012521 4.000829 5.090344 19 O 3.818939 4.218354 3.950792 3.066490 4.493578 20 C 3.200701 2.848093 2.553316 3.259016 3.894126 21 H 3.384816 2.658762 2.479364 3.820761 3.965832 22 C 2.871856 3.168989 3.202878 2.603995 3.440701 23 H 2.658745 3.337774 3.756489 2.497523 2.912619 6 7 8 9 10 6 H 0.000000 7 H 2.508303 0.000000 8 H 4.294105 4.960324 0.000000 9 C 4.002525 3.530011 2.193409 0.000000 10 H 4.855345 4.173724 2.460242 1.109673 0.000000 11 H 4.644332 4.227811 2.562071 1.112566 1.769051 12 C 3.495226 2.193932 3.530681 1.542584 2.191059 13 H 3.976055 2.570822 4.208634 2.173584 2.900877 14 H 4.245003 2.454098 4.195556 2.190519 2.313633 15 C 5.407041 4.254313 4.340249 3.383031 2.703045 16 H 6.279814 5.132501 5.224418 4.458759 3.705042 17 H 5.745257 4.337764 4.408990 3.058817 2.268419 18 O 4.453525 3.092345 4.669042 3.528948 3.285106 19 O 5.055383 4.591951 3.189143 2.969566 2.307722 20 C 3.398860 2.871427 3.935192 3.328866 3.354370 21 H 2.885657 2.507387 4.603004 4.001529 4.235509 22 C 3.850764 3.855580 2.957682 2.991106 2.840539 23 H 3.911795 4.523662 2.567687 3.363066 3.317039 11 12 13 14 15 11 H 0.000000 12 C 2.173331 0.000000 13 H 2.259860 1.112920 0.000000 14 H 2.880569 1.109230 1.768829 0.000000 15 C 4.343697 3.367256 4.339012 2.691450 0.000000 16 H 5.400024 4.443953 5.396443 3.695790 1.098310 17 H 3.836332 3.044079 3.838078 2.245562 1.096599 18 O 4.566994 2.958772 3.937263 2.316529 1.456440 19 O 3.947944 3.510066 4.558545 3.271207 1.456837 20 C 4.432076 2.985995 4.056824 2.858557 2.287206 21 H 5.054000 3.384620 4.337293 3.361626 3.255672 22 C 4.068241 3.306998 4.410370 3.349507 2.287905 23 H 4.328930 3.962503 5.011616 4.216901 3.257658 16 17 18 19 20 16 H 0.000000 17 H 1.862683 0.000000 18 O 2.082138 2.083393 0.000000 19 O 2.081582 2.084121 2.334278 0.000000 20 C 2.954340 3.034909 1.406775 2.262426 0.000000 21 H 3.830506 3.959316 2.068473 3.322803 1.068453 22 C 2.956780 3.033614 2.263685 1.406009 1.346679 23 H 3.840136 3.953992 3.324772 2.068160 2.246721 21 22 23 21 H 0.000000 22 C 2.246431 0.000000 23 H 2.900285 1.068301 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): 1.8228679 1.0319663 0.9711978 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 378.7920079465 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000097 -0.000004 0.000171 Rot= 1.000000 -0.000009 0.000045 0.000006 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) = -0.391676542594E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.45D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.28D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.24D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=3.60D-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 0.000875080 -0.000331087 -0.000109356 2 6 0.001114411 0.000239082 0.000152702 3 6 0.011598975 0.002099580 0.006725697 4 6 0.010610507 -0.001860706 0.005865239 5 1 -0.000126398 0.000041256 -0.000179221 6 1 -0.000116145 -0.000050795 -0.000172225 7 1 0.001673226 0.000289453 0.000999770 8 1 0.001581897 -0.000257887 0.000928257 9 6 0.002349897 -0.000046672 0.001063202 10 1 0.000034624 0.000122595 -0.000749056 11 1 -0.000585117 -0.000059184 0.000560813 12 6 0.002611532 0.000089206 0.001489277 13 1 -0.000594450 -0.000069005 0.000663000 14 1 0.000036217 -0.000034080 -0.000760461 15 6 -0.002167254 -0.000138106 0.000708355 16 1 -0.000227868 -0.000037334 0.000193382 17 1 -0.000044956 0.000018207 0.000037418 18 8 -0.003902460 -0.000327123 -0.000978767 19 8 -0.003463080 0.000012039 -0.000198681 20 6 -0.010259103 0.000007966 -0.007977686 21 1 -0.000501574 0.000016502 -0.000303947 22 6 -0.009940962 0.000280422 -0.007606192 23 1 -0.000556998 -0.000004327 -0.000351521 ------------------------------------------------------------------- Cartesian Forces: Max 0.011598975 RMS 0.003236178 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 = 0.000000062 at pt 70 Maximum DWI gradient std dev = 0.002551045 at pt 72 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 = 0.25789 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 2.070895 -0.666653 -0.700116 2 6 0 2.024250 0.790705 -0.643503 3 6 0 1.274229 1.410530 0.286145 4 6 0 1.361261 -1.405277 0.172407 5 1 0 2.614911 -1.112967 -1.528383 6 1 0 2.531634 1.334221 -1.435945 7 1 0 1.082088 2.482134 0.256704 8 1 0 1.239928 -2.481151 0.055434 9 6 0 0.760759 -0.835817 1.423891 10 1 0 -0.259328 -1.248319 1.570042 11 1 0 1.362122 -1.220866 2.276822 12 6 0 0.729120 0.704996 1.493112 13 1 0 1.339534 1.037756 2.361892 14 1 0 -0.301490 1.058922 1.702206 15 6 0 -2.369127 -0.048026 0.389972 16 1 0 -3.414507 -0.046814 0.052967 17 1 0 -2.211314 -0.098007 1.473959 18 8 0 -1.721645 1.153744 -0.117965 19 8 0 -1.689508 -1.177185 -0.231050 20 6 0 -0.804596 0.718477 -1.092091 21 1 0 -0.348776 1.527973 -1.619579 22 6 0 -0.781230 -0.626209 -1.152454 23 1 0 -0.286623 -1.369585 -1.738839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459203 0.000000 3 C 2.433532 1.345719 0.000000 4 C 1.345526 2.434666 2.819447 0.000000 5 H 1.086819 2.180793 3.384963 2.133019 0.000000 6 H 2.181106 1.086653 2.133656 3.385472 2.450348 7 H 3.436292 2.135175 1.089091 3.898333 4.296607 8 H 2.133955 3.436381 3.898665 1.088995 2.504193 9 C 2.501296 2.918236 2.569863 1.500366 3.497230 10 H 3.304828 3.777846 3.327111 2.145769 4.228452 11 H 3.109931 3.607371 3.300722 2.112479 4.007581 12 C 2.914109 2.499966 1.500564 2.568484 3.998828 13 H 3.579915 3.092291 2.109964 3.280659 4.624546 14 H 3.791698 3.314115 2.147498 3.343247 4.864073 15 C 4.613544 4.590566 3.925839 3.975583 5.445624 16 H 5.571443 5.546764 4.915534 4.966654 6.323862 17 H 4.836039 4.818034 3.979396 4.020731 5.773790 18 O 4.246894 3.799963 3.033893 4.017115 5.092443 19 O 3.823780 4.223115 3.968312 3.085773 4.496134 20 C 3.215692 2.865103 2.588434 3.286369 3.903532 21 H 3.393613 2.669746 2.505938 3.839192 3.970683 22 C 2.888055 3.183927 3.231530 2.636754 3.451381 23 H 2.670383 3.347648 3.777018 2.523818 2.920452 6 7 8 9 10 6 H 0.000000 7 H 2.506781 0.000000 8 H 4.295321 4.969871 0.000000 9 C 4.002965 3.531909 2.193035 0.000000 10 H 4.847158 4.176186 2.462048 1.109997 0.000000 11 H 4.656272 4.227470 2.556915 1.112381 1.769009 12 C 3.496335 2.193516 3.532615 1.542692 2.190522 13 H 3.991561 2.565993 4.208607 2.173730 2.899918 14 H 4.236789 2.455462 4.197612 2.189947 2.311408 15 C 5.409440 4.281396 4.365466 3.389069 2.698985 16 H 6.283369 5.162989 5.252596 4.464841 3.701390 17 H 5.745814 4.357216 4.427489 3.062692 2.267752 18 O 4.456460 3.125047 4.691848 3.535252 3.279885 19 O 5.057368 4.616304 3.219315 2.976435 2.300958 20 C 3.409957 2.913643 3.966675 3.346092 3.354483 21 H 2.892754 2.545238 4.626308 4.010148 4.229596 22 C 3.859886 3.888377 2.997479 3.009854 2.841019 23 H 3.917255 4.548769 2.604870 3.374134 3.311215 11 12 13 14 15 11 H 0.000000 12 C 2.173439 0.000000 13 H 2.260337 1.112705 0.000000 14 H 2.880144 1.109569 1.768784 0.000000 15 C 4.342577 3.373884 4.338382 2.687454 0.000000 16 H 5.398159 4.450717 5.395214 3.692359 1.098360 17 H 3.830776 3.048168 3.832349 2.244550 1.096554 18 O 4.569836 2.967018 3.941315 2.310596 1.456531 19 O 3.950162 3.516405 4.561185 3.265616 1.456898 20 C 4.450314 3.005951 4.077896 2.859565 2.287312 21 H 5.066087 3.395291 4.352334 3.355071 3.256361 22 C 4.087482 3.324498 4.429113 3.349462 2.287967 23 H 4.343502 3.972547 5.025502 4.211728 3.258095 16 17 18 19 20 16 H 0.000000 17 H 1.862663 0.000000 18 O 2.082388 2.083477 0.000000 19 O 2.081833 2.084218 2.333892 0.000000 20 C 2.951011 3.038110 1.406897 2.262299 0.000000 21 H 3.830937 3.960156 2.068734 3.323170 1.068316 22 C 2.953453 3.036805 2.263356 1.406246 1.346242 23 H 3.839786 3.955176 3.324712 2.068461 2.246460 21 22 23 21 H 0.000000 22 C 2.246269 0.000000 23 H 2.900678 1.068219 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): 1.8166167 1.0250190 0.9660459 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 378.3119511281 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000116 -0.000003 0.000171 Rot= 1.000000 -0.000009 0.000041 0.000006 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) = -0.412183773448E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=3.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.64D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.13D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.53D-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 0.000868811 -0.000253178 -0.000113827 2 6 0.001097465 0.000173544 0.000138765 3 6 0.010499149 0.001642552 0.006038502 4 6 0.009658099 -0.001456114 0.005321088 5 1 -0.000096393 0.000029712 -0.000147877 6 1 -0.000080660 -0.000036230 -0.000134049 7 1 0.001562336 0.000230524 0.000927765 8 1 0.001472432 -0.000202986 0.000862732 9 6 0.002343204 -0.000031073 0.001086415 10 1 0.000062575 0.000115232 -0.000676592 11 1 -0.000519761 -0.000060016 0.000498497 12 6 0.002583451 0.000070084 0.001459844 13 1 -0.000521492 -0.000053775 0.000584444 14 1 0.000067426 -0.000031023 -0.000681285 15 6 -0.002068974 -0.000123403 0.000617590 16 1 -0.000222628 -0.000035923 0.000199442 17 1 -0.000023101 0.000016905 0.000027754 18 8 -0.003926212 -0.000299406 -0.001183507 19 8 -0.003474697 0.000050542 -0.000458626 20 6 -0.009202736 0.000025358 -0.006960727 21 1 -0.000510683 0.000011569 -0.000320677 22 6 -0.009006058 0.000216899 -0.006720751 23 1 -0.000561552 0.000000205 -0.000364921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010499149 RMS 0.002932489 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002802407 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.35190 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072289 -0.666982 -0.700320 2 6 0 2.026002 0.790915 -0.643326 3 6 0 1.289974 1.412806 0.295184 4 6 0 1.375782 -1.407287 0.180409 5 1 0 2.613380 -1.112519 -1.531009 6 1 0 2.530447 1.333689 -1.438274 7 1 0 1.110103 2.486725 0.273354 8 1 0 1.266361 -2.485250 0.070881 9 6 0 0.764448 -0.835814 1.425578 10 1 0 -0.258597 -1.246452 1.558137 11 1 0 1.353421 -1.222218 2.286244 12 6 0 0.733173 0.705049 1.495340 13 1 0 1.330918 1.037084 2.372871 14 1 0 -0.300707 1.058558 1.690312 15 6 0 -2.372316 -0.048210 0.390883 16 1 0 -3.418666 -0.047476 0.056753 17 1 0 -2.211545 -0.097705 1.474421 18 8 0 -1.726307 1.153421 -0.119460 19 8 0 -1.693637 -1.177124 -0.231722 20 6 0 -0.818333 0.718484 -1.102357 21 1 0 -0.358186 1.528190 -1.625540 22 6 0 -0.794729 -0.625865 -1.162420 23 1 0 -0.296975 -1.369569 -1.745608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459745 0.000000 3 C 2.434864 1.345097 0.000000 4 C 1.344938 2.435861 2.823731 0.000000 5 H 1.086889 2.180838 3.385801 2.132484 0.000000 6 H 2.181094 1.086743 2.133052 3.386199 2.449370 7 H 3.437980 2.134231 1.089097 3.904171 4.297688 8 H 2.133160 3.438082 3.904576 1.089025 2.502979 9 C 2.501677 2.918583 2.571042 1.500251 3.498073 10 H 3.296884 3.770504 3.326376 2.143641 4.220073 11 H 3.121637 3.617658 3.303285 2.114069 4.021311 12 C 2.914896 2.500534 1.500440 2.569816 3.999690 13 H 3.591375 3.105026 2.111783 3.283877 4.637432 14 H 3.784668 3.306217 2.145259 3.342276 4.856170 15 C 4.618237 4.595533 3.944121 3.992446 5.448265 16 H 5.577413 5.553145 4.935642 4.985088 6.327787 17 H 4.837851 4.819886 3.991601 4.032169 5.774284 18 O 4.252129 3.806005 3.055677 4.033622 5.095080 19 O 3.829103 4.228276 3.985888 3.105505 4.499191 20 C 3.230611 2.882048 2.623007 3.313387 3.913179 21 H 3.403237 2.681916 2.533560 3.858125 3.976492 22 C 2.904311 3.198946 3.259874 2.669257 3.462355 23 H 2.683219 3.358413 3.798005 2.551290 2.929555 6 7 8 9 10 6 H 0.000000 7 H 2.505302 0.000000 8 H 4.296483 4.978549 0.000000 9 C 4.003391 3.533604 2.192660 0.000000 10 H 4.838841 4.178591 2.464153 1.110324 0.000000 11 H 4.667985 4.226959 2.551600 1.112179 1.768991 12 C 3.497352 2.193102 3.534315 1.542758 2.189956 13 H 4.006454 2.560896 4.208345 2.173936 2.899118 14 H 4.228378 2.457197 4.199623 2.189357 2.309181 15 C 5.412259 4.308939 4.391075 3.395615 2.695566 16 H 6.287660 5.194116 5.281327 4.471420 3.698342 17 H 5.746231 4.376664 4.445912 3.066550 2.267297 18 O 4.460014 3.158675 4.715106 3.542324 3.275347 19 O 5.059925 4.641105 3.250285 2.984178 2.295156 20 C 3.421352 2.956032 3.998294 3.363257 3.354476 21 H 2.901224 2.584659 4.650237 4.019720 4.224259 22 C 3.869464 3.921486 3.037505 3.028671 2.841479 23 H 3.923821 4.574612 2.643558 3.386433 3.306261 11 12 13 14 15 11 H 0.000000 12 C 2.173613 0.000000 13 H 2.261074 1.112478 0.000000 14 H 2.879793 1.109905 1.768769 0.000000 15 C 4.341866 3.381018 4.338212 2.684216 0.000000 16 H 5.396616 4.457981 5.394369 3.689647 1.098404 17 H 3.825254 3.052248 3.826748 2.243848 1.096518 18 O 4.573379 2.976182 3.946121 2.305778 1.456604 19 O 3.953068 3.523454 4.564488 3.260789 1.456945 20 C 4.468272 3.025786 4.098536 2.860523 2.287455 21 H 5.079016 3.407128 4.368243 3.349438 3.256950 22 C 4.106516 3.342081 4.447703 3.349541 2.288060 23 H 4.359053 3.983589 5.040226 4.207298 3.258469 16 17 18 19 20 16 H 0.000000 17 H 1.862644 0.000000 18 O 2.082615 2.083561 0.000000 19 O 2.082077 2.084298 2.333476 0.000000 20 C 2.948213 3.040886 1.407009 2.262188 0.000000 21 H 3.831367 3.960837 2.068933 3.323385 1.068214 22 C 2.950587 3.039614 2.263065 1.406457 1.345897 23 H 3.839452 3.956236 3.324579 2.068708 2.246230 21 22 23 21 H 0.000000 22 C 2.246109 0.000000 23 H 2.900891 1.068158 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): 1.8106434 1.0179203 0.9607770 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 377.8277969185 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000137 -0.000002 0.000172 Rot= 1.000000 -0.000009 0.000036 0.000006 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) = -0.430772549402E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.38D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.43D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.05D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=3.46D-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 0.000866768 -0.000195382 -0.000097009 2 6 0.001084950 0.000128109 0.000141862 3 6 0.009473618 0.001264661 0.005397587 4 6 0.008756798 -0.001119848 0.004801907 5 1 -0.000073186 0.000021042 -0.000122373 6 1 -0.000053193 -0.000025320 -0.000104046 7 1 0.001439017 0.000176132 0.000848803 8 1 0.001353082 -0.000153188 0.000790954 9 6 0.002322656 -0.000020313 0.001088569 10 1 0.000087531 0.000106432 -0.000603038 11 1 -0.000452685 -0.000057611 0.000438841 12 6 0.002542193 0.000054823 0.001412642 13 1 -0.000448331 -0.000042469 0.000510670 14 1 0.000094582 -0.000027517 -0.000602563 15 6 -0.001967674 -0.000110468 0.000532738 16 1 -0.000216094 -0.000034221 0.000203743 17 1 -0.000002978 0.000015597 0.000018475 18 8 -0.003926552 -0.000259845 -0.001348003 19 8 -0.003478108 0.000068904 -0.000686002 20 6 -0.008229152 0.000032012 -0.006042122 21 1 -0.000503329 0.000008165 -0.000321159 22 6 -0.008119478 0.000167573 -0.005898109 23 1 -0.000550433 0.000002732 -0.000362367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009473618 RMS 0.002652262 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 = 0.000000169 at pt 68 Maximum DWI gradient std dev = 0.003081740 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.60979 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073837 -0.667251 -0.700505 2 6 0 2.027929 0.791075 -0.643118 3 6 0 1.305670 1.414725 0.304114 4 6 0 1.390322 -1.408981 0.188387 5 1 0 2.612114 -1.112175 -1.533425 6 1 0 2.529633 1.333290 -1.440285 7 1 0 1.138477 2.490835 0.290115 8 1 0 1.293089 -2.488888 0.086455 9 6 0 0.768489 -0.835795 1.427434 10 1 0 -0.257311 -1.244577 1.546471 11 1 0 1.345168 -1.223638 2.295471 12 6 0 0.737581 0.705085 1.497714 13 1 0 1.322856 1.036533 2.383537 14 1 0 -0.299311 1.058225 1.678746 15 6 0 -2.375669 -0.048393 0.391749 16 1 0 -3.423136 -0.048172 0.061011 17 1 0 -2.211406 -0.097398 1.474758 18 8 0 -1.731452 1.153119 -0.121306 19 8 0 -1.698206 -1.177042 -0.232742 20 6 0 -0.831911 0.718508 -1.112202 21 1 0 -0.368344 1.528337 -1.632013 22 6 0 -0.808169 -0.625571 -1.172075 23 1 0 -0.308093 -1.369490 -1.752913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460176 0.000000 3 C 2.435973 1.344562 0.000000 4 C 1.344428 2.436840 2.827343 0.000000 5 H 1.086947 2.180889 3.386527 2.132020 0.000000 6 H 2.181097 1.086821 2.132522 3.386835 2.448627 7 H 3.439438 2.133362 1.089111 3.909263 4.298673 8 H 2.132425 3.439538 3.909696 1.089056 2.501834 9 C 2.502092 2.918918 2.572012 1.500151 3.498860 10 H 3.288839 3.763044 3.325394 2.141521 4.211518 11 H 3.133114 3.627746 3.305755 2.115702 4.034603 12 C 2.915657 2.501111 1.500331 2.570930 4.000514 13 H 3.602523 3.117374 2.113604 3.286910 4.649917 14 H 3.777557 3.298252 2.143051 3.341127 4.848203 15 C 4.623214 4.600797 3.962404 4.009394 5.451230 16 H 5.583894 5.560058 4.955882 5.003738 6.332343 17 H 4.839402 4.821488 4.003341 4.043197 5.774537 18 O 4.257869 3.812652 3.077910 4.050400 5.098255 19 O 3.834970 4.233908 4.003590 3.125723 4.502759 20 C 3.245488 2.898964 2.657051 3.340069 3.923026 21 H 3.413585 2.695105 2.561994 3.877447 3.983108 22 C 2.920630 3.214053 3.287896 2.701472 3.473571 23 H 2.697090 3.369968 3.819351 2.579694 2.939727 6 7 8 9 10 6 H 0.000000 7 H 2.503900 0.000000 8 H 4.297560 4.986284 0.000000 9 C 4.003794 3.535089 2.192293 0.000000 10 H 4.830442 4.180904 2.466515 1.110648 0.000000 11 H 4.679392 4.226285 2.546237 1.111967 1.769005 12 C 3.498276 2.192696 3.535775 1.542791 2.189376 13 H 4.020696 2.555661 4.207858 2.174182 2.898461 14 H 4.219827 2.459248 4.201564 2.188759 2.306981 15 C 5.415476 4.336730 4.416900 3.402701 2.692895 16 H 6.292677 5.225644 5.310416 4.478524 3.696001 17 H 5.746459 4.395912 4.464089 3.070382 2.267080 18 O 4.464192 3.193000 4.738695 3.550223 3.271624 19 O 5.063057 4.666205 3.281870 2.992861 2.290489 20 C 3.433012 2.998344 4.029863 3.380368 3.354462 21 H 2.910854 2.625164 4.674568 4.030102 4.219496 22 C 3.879433 3.954671 3.077520 3.047539 2.842025 23 H 3.931341 4.600939 2.683302 3.399774 3.302138 11 12 13 14 15 11 H 0.000000 12 C 2.173833 0.000000 13 H 2.261996 1.112245 0.000000 14 H 2.879507 1.110236 1.768793 0.000000 15 C 4.341657 3.388688 4.338591 2.681832 0.000000 16 H 5.395484 4.465767 5.393992 3.687744 1.098442 17 H 3.819843 3.056309 3.821346 2.243476 1.096491 18 O 4.577704 2.986316 3.951788 2.302220 1.456664 19 O 3.956786 3.531279 4.568550 3.256856 1.456981 20 C 4.485961 3.045513 4.118781 2.861548 2.287618 21 H 5.092604 3.419942 4.384822 3.344681 3.257460 22 C 4.125339 3.359727 4.466121 3.349819 2.288173 23 H 4.375381 3.995481 5.055607 4.203589 3.258795 16 17 18 19 20 16 H 0.000000 17 H 1.862631 0.000000 18 O 2.082818 2.083644 0.000000 19 O 2.082312 2.084361 2.333061 0.000000 20 C 2.945959 3.043202 1.407102 2.262085 0.000000 21 H 3.831901 3.961303 2.069079 3.323487 1.068139 22 C 2.948210 3.042000 2.262809 1.406638 1.345622 23 H 3.839231 3.957105 3.324402 2.068905 2.246026 21 22 23 21 H 0.000000 22 C 2.245955 0.000000 23 H 2.900974 1.068112 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): 1.8049517 1.0106703 0.9553764 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 377.3393441129 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000159 -0.000001 0.000173 Rot= 1.000000 -0.000009 0.000030 0.000006 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) = -0.447565568635E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.55D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.17D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.39D-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 0.000870353 -0.000152392 -0.000062873 2 6 0.001077697 0.000096888 0.000158875 3 6 0.008519231 0.000958176 0.004801382 4 6 0.007906777 -0.000846042 0.004308255 5 1 -0.000054637 0.000014715 -0.000101049 6 1 -0.000031677 -0.000017387 -0.000080233 7 1 0.001309494 0.000128118 0.000766510 8 1 0.001229177 -0.000109784 0.000715938 9 6 0.002291720 -0.000013571 0.001073982 10 1 0.000108852 0.000097102 -0.000530496 11 1 -0.000386061 -0.000053292 0.000382996 12 6 0.002491674 0.000043334 0.001353055 13 1 -0.000377203 -0.000033963 0.000442826 14 1 0.000117257 -0.000024147 -0.000526365 15 6 -0.001866320 -0.000098919 0.000455165 16 1 -0.000208460 -0.000032292 0.000206210 17 1 0.000014718 0.000014301 0.000009732 18 8 -0.003903503 -0.000214943 -0.001472570 19 8 -0.003471144 0.000072684 -0.000878133 20 6 -0.007337858 0.000032637 -0.005221016 21 1 -0.000484568 0.000005723 -0.000310536 22 6 -0.007287465 0.000129047 -0.005143208 23 1 -0.000528053 0.000004006 -0.000348447 ------------------------------------------------------------------- Cartesian Forces: Max 0.008519231 RMS 0.002395209 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= -0.0000021086 Current lowest Hessian eigenvalue = 0.0000031634 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003367371 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.86767 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075573 -0.667470 -0.700637 2 6 0 2.030064 0.791196 -0.642849 3 6 0 1.321307 1.416321 0.312919 4 6 0 1.404862 -1.410386 0.196317 5 1 0 2.611098 -1.111914 -1.535647 6 1 0 2.529170 1.332996 -1.442016 7 1 0 1.166972 2.494443 0.306830 8 1 0 1.319901 -2.492052 0.102010 9 6 0 0.772909 -0.835764 1.429455 10 1 0 -0.255426 -1.242708 1.535153 11 1 0 1.337498 -1.225093 2.304466 12 6 0 0.742370 0.705107 1.500230 13 1 0 1.315473 1.036080 2.393860 14 1 0 -0.297268 1.057924 1.667602 15 6 0 -2.379196 -0.048574 0.392568 16 1 0 -3.427931 -0.048898 0.065769 17 1 0 -2.210873 -0.097089 1.474959 18 8 0 -1.737112 1.152849 -0.123509 19 8 0 -1.703257 -1.176952 -0.234129 20 6 0 -0.845335 0.718542 -1.121631 21 1 0 -0.379111 1.528430 -1.638857 22 6 0 -0.821535 -0.625320 -1.181397 23 1 0 -0.319835 -1.369370 -1.760604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460519 0.000000 3 C 2.436883 1.344102 0.000000 4 C 1.343988 2.437630 2.830344 0.000000 5 H 1.086996 2.180945 3.387142 2.131617 0.000000 6 H 2.181113 1.086886 2.132058 3.387380 2.448074 7 H 3.440674 2.132573 1.089130 3.913629 4.299540 8 H 2.131756 3.440765 3.914060 1.089088 2.500778 9 C 2.502509 2.919227 2.572796 1.500062 3.499576 10 H 3.280733 3.755519 3.324211 2.139428 4.202842 11 H 3.144255 3.637545 3.308110 2.117348 4.047386 12 C 2.916369 2.501670 1.500233 2.571846 4.001282 13 H 3.613273 3.129251 2.115403 3.289738 4.661925 14 H 3.770400 3.290259 2.140888 3.339832 4.840207 15 C 4.628509 4.606395 3.980702 4.026430 5.454516 16 H 5.590935 5.567549 4.976265 5.022606 6.337540 17 H 4.840678 4.822832 4.014604 4.053789 5.774515 18 O 4.264177 3.819964 3.100616 4.067488 5.101982 19 O 3.841452 4.240088 4.021482 3.146455 4.506866 20 C 3.260363 2.915892 2.690570 3.366409 3.933054 21 H 3.424573 2.709182 2.591027 3.897058 3.990416 22 C 2.937029 3.229267 3.315577 2.733362 3.485002 23 H 2.711857 3.382225 3.840953 2.608792 2.950806 6 7 8 9 10 6 H 0.000000 7 H 2.502600 0.000000 8 H 4.298527 4.993042 0.000000 9 C 4.004162 3.536361 2.191940 0.000000 10 H 4.822007 4.183096 2.469092 1.110967 0.000000 11 H 4.690418 4.225468 2.540926 1.111747 1.769056 12 C 3.499101 2.192308 3.537002 1.542797 2.188789 13 H 4.034248 2.550406 4.207173 2.174454 2.897925 14 H 4.211193 2.461562 4.203408 2.188160 2.304820 15 C 5.419086 4.364585 4.442783 3.410362 2.691070 16 H 6.298420 5.257359 5.339683 4.486184 3.694463 17 H 5.746468 4.414794 4.481874 3.074193 2.267121 18 O 4.469013 3.227813 4.762509 3.559001 3.268830 19 O 5.066780 4.691481 3.313904 3.002552 2.287115 20 C 3.444921 3.040346 4.061214 3.397444 3.354549 21 H 2.921479 2.666318 4.699099 4.041176 4.215310 22 C 3.889748 3.987719 3.117301 3.066446 2.842761 23 H 3.939683 4.627519 2.723687 3.413986 3.298818 11 12 13 14 15 11 H 0.000000 12 C 2.174085 0.000000 13 H 2.263046 1.112009 0.000000 14 H 2.879275 1.110559 1.768859 0.000000 15 C 4.342046 3.396929 4.339611 2.680387 0.000000 16 H 5.394859 4.474104 5.394169 3.686729 1.098473 17 H 3.814631 3.060360 3.816224 2.243446 1.096475 18 O 4.582892 2.997472 3.958416 2.300053 1.456717 19 O 3.961435 3.539948 4.573462 3.253929 1.457010 20 C 4.503401 3.065150 4.138671 2.862757 2.287793 21 H 5.106705 3.433576 4.401912 3.340771 3.257909 22 C 4.143958 3.377419 4.484363 3.350367 2.288299 23 H 4.392306 4.008088 5.071487 4.200578 3.259083 16 17 18 19 20 16 H 0.000000 17 H 1.862624 0.000000 18 O 2.083000 2.083722 0.000000 19 O 2.082532 2.084408 2.332671 0.000000 20 C 2.944263 3.045033 1.407173 2.261988 0.000000 21 H 3.832625 3.961504 2.069181 3.323509 1.068085 22 C 2.946351 3.043931 2.262586 1.406787 1.345401 23 H 3.839211 3.957725 3.324206 2.069060 2.245844 21 22 23 21 H 0.000000 22 C 2.245806 0.000000 23 H 2.900962 1.068079 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): 1.7995435 1.0032683 0.9498288 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 376.8461992878 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000183 0.000000 0.000176 Rot= 1.000000 -0.000009 0.000023 0.000006 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) = -0.462690636993E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.47D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.04D-07 Max=6.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.15D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.32D-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 0.000880308 -0.000120281 -0.000016058 2 6 0.001075873 0.000075504 0.000186210 3 6 0.007632392 0.000714198 0.004248212 4 6 0.007107660 -0.000627492 0.003840648 5 1 -0.000038956 0.000010228 -0.000082637 6 1 -0.000014331 -0.000011806 -0.000060966 7 1 0.001178538 0.000087419 0.000683743 8 1 0.001104760 -0.000073355 0.000640123 9 6 0.002251779 -0.000009784 0.001046111 10 1 0.000126170 0.000087828 -0.000460468 11 1 -0.000321540 -0.000048010 0.000331619 12 6 0.002433408 0.000035144 0.001284961 13 1 -0.000309663 -0.000027390 0.000381401 14 1 0.000135282 -0.000021217 -0.000454008 15 6 -0.001766989 -0.000088435 0.000385418 16 1 -0.000199864 -0.000030180 0.000206745 17 1 0.000029512 0.000013041 0.000001604 18 8 -0.003856717 -0.000169796 -0.001558548 19 8 -0.003450892 0.000066998 -0.001033533 20 6 -0.006526617 0.000030090 -0.004493181 21 1 -0.000458270 0.000003926 -0.000292626 22 6 -0.006513965 0.000098873 -0.004458029 23 1 -0.000497875 0.000004498 -0.000326740 ------------------------------------------------------------------- Cartesian Forces: Max 0.007632392 RMS 0.002160447 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 = 0.000000196 at pt 68 Maximum DWI gradient std dev = 0.003640715 at pt 36 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 = 4.12556 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077535 -0.667648 -0.700678 2 6 0 2.032444 0.791288 -0.642488 3 6 0 1.336868 1.417631 0.321575 4 6 0 1.419374 -1.411532 0.204167 5 1 0 2.610348 -1.111719 -1.537673 6 1 0 2.529059 1.332783 -1.443485 7 1 0 1.195365 2.497547 0.323347 8 1 0 1.346592 -2.494746 0.117402 9 6 0 0.777734 -0.835725 1.431637 10 1 0 -0.252908 -1.240851 1.524292 11 1 0 1.330543 -1.226558 2.313192 12 6 0 0.747570 0.705119 1.502880 13 1 0 1.308886 1.035705 2.403813 14 1 0 -0.294551 1.057646 1.656977 15 6 0 -2.382911 -0.048755 0.393337 16 1 0 -3.433064 -0.049651 0.071046 17 1 0 -2.209937 -0.096779 1.475010 18 8 0 -1.743317 1.152619 -0.126073 19 8 0 -1.708834 -1.176864 -0.235895 20 6 0 -0.858613 0.718580 -1.130650 21 1 0 -0.390369 1.528480 -1.645954 22 6 0 -0.834809 -0.625105 -1.190370 23 1 0 -0.332068 -1.369224 -1.768541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460792 0.000000 3 C 2.437617 1.343707 0.000000 4 C 1.343609 2.438257 2.832800 0.000000 5 H 1.087037 2.181001 3.387649 2.131271 0.000000 6 H 2.181137 1.086941 2.131655 3.387835 2.447666 7 H 3.441702 2.131867 1.089149 3.917306 4.300276 8 H 2.131155 3.441780 3.917713 1.089118 2.499824 9 C 2.502898 2.919496 2.573418 1.499979 3.500206 10 H 3.272617 3.747981 3.322866 2.137379 4.194108 11 H 3.154962 3.646972 3.310334 2.118983 4.059587 12 C 2.917013 2.502185 1.500143 2.572584 4.001975 13 H 3.623547 3.140576 2.117159 3.292358 4.673386 14 H 3.763239 3.282283 2.138788 3.338418 4.832222 15 C 4.634165 4.612371 3.999024 4.043553 5.458144 16 H 5.598587 5.575668 4.996792 5.041685 6.343406 17 H 4.841687 4.823925 4.025379 4.063928 5.774211 18 O 4.271118 3.828003 3.123805 4.084916 5.106294 19 O 3.848625 4.246893 4.039613 3.167713 4.511563 20 C 3.275282 2.932882 2.723558 3.392395 3.943267 21 H 3.436143 2.724045 2.620459 3.916860 3.998335 22 C 2.953534 3.244609 3.342892 2.764877 3.496645 23 H 2.727403 3.395103 3.862705 2.638355 2.962671 6 7 8 9 10 6 H 0.000000 7 H 2.501421 0.000000 8 H 4.299370 4.998828 0.000000 9 C 4.004483 3.537432 2.191612 0.000000 10 H 4.813588 4.185139 2.471841 1.111277 0.000000 11 H 4.700988 4.224537 2.535755 1.111525 1.769148 12 C 3.499819 2.191944 3.538010 1.542784 2.188198 13 H 4.047070 2.545233 4.206327 2.174741 2.897493 14 H 4.202539 2.464088 4.205132 2.187562 2.302700 15 C 5.423100 4.392336 4.468581 3.418635 2.690179 16 H 6.304906 5.289066 5.368962 4.494434 3.693815 17 H 5.746246 4.433163 4.499139 3.078003 2.267441 18 O 4.474509 3.262922 4.786449 3.568707 3.267066 19 O 5.071128 4.716823 3.346231 3.013314 2.285186 20 C 3.457085 3.081827 4.092192 3.414500 3.354842 21 H 2.932977 2.707728 4.723644 4.052838 4.211716 22 C 3.900385 4.020436 3.156635 3.085381 2.843790 23 H 3.948740 4.654134 2.764323 3.428910 3.296286 11 12 13 14 15 11 H 0.000000 12 C 2.174359 0.000000 13 H 2.264181 1.111775 0.000000 14 H 2.879086 1.110872 1.768970 0.000000 15 C 4.343133 3.405778 4.341363 2.679955 0.000000 16 H 5.394838 4.483026 5.394987 3.686671 1.098495 17 H 3.809717 3.064419 3.811471 2.243772 1.096468 18 O 4.589020 3.009695 3.966098 2.299393 1.456766 19 O 3.967130 3.549523 4.579318 3.252107 1.457033 20 C 4.520621 3.084718 4.158251 2.864262 2.287974 21 H 5.121192 3.447896 4.419379 3.337697 3.258313 22 C 4.162384 3.395146 4.502430 3.351256 2.288434 23 H 4.409668 4.021283 5.087726 4.198247 3.259343 16 17 18 19 20 16 H 0.000000 17 H 1.862626 0.000000 18 O 2.083159 2.083794 0.000000 19 O 2.082737 2.084439 2.332325 0.000000 20 C 2.943136 3.046367 1.407219 2.261895 0.000000 21 H 3.833611 3.961403 2.069246 3.323477 1.068049 22 C 2.945037 3.045383 2.262391 1.406904 1.345222 23 H 3.839471 3.958047 3.324006 2.069176 2.245681 21 22 23 21 H 0.000000 22 C 2.245665 0.000000 23 H 2.900882 1.068057 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): 1.7944201 0.9957139 0.9441197 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 376.3478801375 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000209 0.000000 0.000180 Rot= 1.000000 -0.000008 0.000016 0.000006 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) = -0.476276668035E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.40D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.26D-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 0.000896785 -0.000096115 0.000038590 2 6 0.001079212 0.000060756 0.000220092 3 6 0.006809770 0.000523510 0.003736559 4 6 0.006358988 -0.000456441 0.003399793 5 1 -0.000024832 0.000007138 -0.000066284 6 1 0.000000251 -0.000008002 -0.000045009 7 1 0.001049700 0.000054291 0.000602697 8 1 0.000982842 -0.000043963 0.000565443 9 6 0.002202778 -0.000007881 0.001007657 10 1 0.000139326 0.000078914 -0.000394025 11 1 -0.000260370 -0.000042409 0.000285041 12 6 0.002367316 0.000029587 0.001211139 13 1 -0.000246757 -0.000022155 0.000326452 14 1 0.000148683 -0.000018799 -0.000386301 15 6 -0.001671030 -0.000078764 0.000323385 16 1 -0.000190409 -0.000027935 0.000205242 17 1 0.000041102 0.000011834 -0.000005875 18 8 -0.003785951 -0.000127967 -0.001607994 19 8 -0.003414363 0.000056064 -0.001151741 20 6 -0.005792073 0.000026050 -0.003852369 21 1 -0.000427322 0.000002591 -0.000270216 22 6 -0.005801020 0.000075194 -0.003842236 23 1 -0.000462626 0.000004503 -0.000300040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006809770 RMS 0.001946736 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003884548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.38343 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079774 -0.667792 -0.700589 2 6 0 2.035114 0.791358 -0.642000 3 6 0 1.352322 1.418689 0.330053 4 6 0 1.433821 -1.412452 0.211902 5 1 0 2.609904 -1.111572 -1.539483 6 1 0 2.529324 1.332632 -1.444696 7 1 0 1.223439 2.500162 0.339518 8 1 0 1.372963 -2.496990 0.132490 9 6 0 0.782990 -0.835681 1.433971 10 1 0 -0.249735 -1.239011 1.513998 11 1 0 1.324431 -1.228011 2.321617 12 6 0 0.753204 0.705124 1.505660 13 1 0 1.303210 1.035398 2.413373 14 1 0 -0.291138 1.057384 1.646963 15 6 0 -2.386830 -0.048934 0.394054 16 1 0 -3.438546 -0.050425 0.076853 17 1 0 -2.208604 -0.096467 1.474900 18 8 0 -1.750089 1.152432 -0.128995 19 8 0 -1.714972 -1.176787 -0.238050 20 6 0 -0.871751 0.718618 -1.139266 21 1 0 -0.402016 1.528496 -1.653198 22 6 0 -0.847981 -0.624922 -1.198979 23 1 0 -0.344668 -1.369063 -1.776597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461009 0.000000 3 C 2.438199 1.343368 0.000000 4 C 1.343284 2.438746 2.834777 0.000000 5 H 1.087070 2.181055 3.388053 2.130974 0.000000 6 H 2.181166 1.086987 2.131308 3.388204 2.447368 7 H 3.442538 2.131245 1.089167 3.920344 4.300878 8 H 2.130626 3.442603 3.920714 1.089143 2.498980 9 C 2.503234 2.919714 2.573899 1.499900 3.500738 10 H 3.264552 3.740490 3.321398 2.135392 4.185394 11 H 3.165140 3.655947 3.312419 2.120585 4.071129 12 C 2.917572 2.502634 1.500056 2.573166 4.002577 13 H 3.633273 3.151277 2.118855 3.294770 4.684229 14 H 3.756123 3.274381 2.136762 3.336911 4.824299 15 C 4.640235 4.618776 4.017371 4.060756 5.462154 16 H 5.606908 5.584470 5.017451 5.060960 6.349987 17 H 4.842453 4.824794 4.035661 4.073603 5.773644 18 O 4.278760 3.836836 3.147470 4.102697 5.111236 19 O 3.856568 4.254400 4.058020 3.189497 4.516917 20 C 3.290299 2.949987 2.755993 3.418008 3.953693 21 H 3.448250 2.739616 2.650103 3.936759 4.006813 22 C 2.970182 3.260109 3.369809 2.795963 3.508524 23 H 2.743628 3.408533 3.884497 2.668152 2.975235 6 7 8 9 10 6 H 0.000000 7 H 2.500376 0.000000 8 H 4.300080 5.003674 0.000000 9 C 4.004745 3.538315 2.191317 0.000000 10 H 4.805246 4.187012 2.474717 1.111576 0.000000 11 H 4.711026 4.223528 2.530798 1.111303 1.769284 12 C 3.500424 2.191614 3.538819 1.542760 2.187606 13 H 4.059113 2.540231 4.205361 2.175039 2.897146 14 H 4.193939 2.466773 4.206714 2.186964 2.300614 15 C 5.427550 4.419832 4.494157 3.427559 2.690304 16 H 6.312165 5.320582 5.398092 4.503306 3.694135 17 H 5.745809 4.450899 4.515772 3.081841 2.268061 18 O 4.480727 3.298144 4.810417 3.579378 3.266418 19 O 5.076143 4.742131 3.378695 3.025198 2.284833 20 C 3.469526 3.122583 4.122650 3.431554 3.355447 21 H 2.945266 2.749029 4.748028 4.064995 4.208731 22 C 3.911340 4.052642 3.195316 3.104338 2.845215 23 H 3.958428 4.680578 2.804833 3.444396 3.294532 11 12 13 14 15 11 H 0.000000 12 C 2.174648 0.000000 13 H 2.265367 1.111544 0.000000 14 H 2.878932 1.111172 1.769129 0.000000 15 C 4.345017 3.415272 4.343941 2.680605 0.000000 16 H 5.395518 4.492561 5.396535 3.687636 1.098510 17 H 3.805213 3.068517 3.807189 2.244471 1.096473 18 O 4.596158 3.023021 3.974917 2.300347 1.456811 19 O 3.973975 3.560057 4.586200 3.251476 1.457053 20 C 4.537652 3.104238 4.177566 2.866173 2.288160 21 H 5.135961 3.462782 4.437110 3.335462 3.258683 22 C 4.180632 3.412900 4.520329 3.352553 2.288575 23 H 4.427318 4.034946 5.104194 4.196579 3.259585 16 17 18 19 20 16 H 0.000000 17 H 1.862636 0.000000 18 O 2.083297 2.083858 0.000000 19 O 2.082922 2.084457 2.332035 0.000000 20 C 2.942586 3.047197 1.407239 2.261808 0.000000 21 H 3.834916 3.960968 2.069280 3.323410 1.068025 22 C 2.944286 3.046340 2.262223 1.406988 1.345076 23 H 3.840074 3.958029 3.323814 2.069258 2.245533 21 22 23 21 H 0.000000 22 C 2.245530 0.000000 23 H 2.900752 1.068042 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): 1.7895830 0.9880076 0.9382364 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 375.8439007677 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000236 0.000000 0.000186 Rot= 1.000000 -0.000008 0.000008 0.000005 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) = -0.488450736959E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.12D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.33D-06 Max=3.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.68D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.10D-07 Max=1.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.20D-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 0.000919298 -0.000077655 0.000096399 2 6 0.001087147 0.000050316 0.000256818 3 6 0.006048549 0.000377167 0.003265182 4 6 0.005660429 -0.000325148 0.002986610 5 1 -0.000011435 0.000005070 -0.000051501 6 1 0.000013063 -0.000005484 -0.000031506 7 1 0.000925568 0.000028492 0.000525018 8 1 0.000865630 -0.000021288 0.000493415 9 6 0.002143902 -0.000006981 0.000960734 10 1 0.000148316 0.000070474 -0.000331934 11 1 -0.000203533 -0.000036869 0.000243303 12 6 0.002292538 0.000025968 0.001133518 13 1 -0.000189189 -0.000017884 0.000277792 14 1 0.000157616 -0.000016816 -0.000323732 15 6 -0.001579254 -0.000069766 0.000268513 16 1 -0.000180190 -0.000025598 0.000201598 17 1 0.000049335 0.000010696 -0.000012699 18 8 -0.003691419 -0.000091601 -0.001623527 19 8 -0.003358977 0.000043056 -0.001233226 20 6 -0.005130006 0.000021461 -0.003291237 21 1 -0.000393860 0.000001608 -0.000245325 22 6 -0.005149045 0.000056574 -0.003293669 23 1 -0.000424484 0.000004206 -0.000270543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048549 RMS 0.001752617 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 = 0.000000186 at pt 68 Maximum DWI gradient std dev = 0.004082436 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 = 4.64131 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082344 -0.667909 -0.700335 2 6 0 2.038126 0.791412 -0.641357 3 6 0 1.367631 1.419531 0.338319 4 6 0 1.448161 -1.413176 0.219478 5 1 0 2.609832 -1.111459 -1.541051 6 1 0 2.530009 1.332524 -1.445641 7 1 0 1.250987 2.502316 0.355200 8 1 0 1.398815 -2.498812 0.147132 9 6 0 0.788696 -0.835634 1.436451 10 1 0 -0.245893 -1.237193 1.504376 11 1 0 1.319282 -1.229433 2.329709 12 6 0 0.759290 0.705128 1.508563 13 1 0 1.298551 1.035149 2.422520 14 1 0 -0.287023 1.057129 1.637655 15 6 0 -2.390971 -0.049111 0.394716 16 1 0 -3.444385 -0.051216 0.083185 17 1 0 -2.206897 -0.096157 1.474618 18 8 0 -1.757445 1.152290 -0.132264 19 8 0 -1.721701 -1.176727 -0.240590 20 6 0 -0.884753 0.718653 -1.147486 21 1 0 -0.413959 1.528484 -1.660493 22 6 0 -0.861038 -0.624768 -1.207213 23 1 0 -0.357522 -1.368898 -1.784651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461181 0.000000 3 C 2.438651 1.343078 0.000000 4 C 1.343007 2.439119 2.836342 0.000000 5 H 1.087099 2.181104 3.388363 2.130721 0.000000 6 H 2.181196 1.087026 2.131010 3.388493 2.447147 7 H 3.443201 2.130706 1.089181 3.922802 4.301349 8 H 2.130168 3.443255 3.923128 1.089162 2.498253 9 C 2.503500 2.919870 2.574263 1.499824 3.501162 10 H 3.256613 3.733116 3.319839 2.133484 4.176793 11 H 3.174703 3.664394 3.314360 2.122133 4.081938 12 C 2.918035 2.503002 1.499974 2.573615 4.003078 13 H 3.642383 3.161284 2.120475 3.296979 4.694388 14 H 3.749113 3.266621 2.134828 3.335340 4.816504 15 C 4.646784 4.625670 4.035738 4.078029 5.466608 16 H 5.615955 5.594006 5.038223 5.080406 6.357342 17 H 4.843027 4.825489 4.045458 4.082813 5.772865 18 O 4.287168 3.846526 3.171588 4.120831 5.116869 19 O 3.865362 4.262685 4.076722 3.211790 4.523012 20 C 3.305475 2.967268 2.787846 3.443222 3.964383 21 H 3.460864 2.755836 2.679773 3.956659 4.015829 22 C 2.987019 3.275806 3.396290 2.826559 3.520689 23 H 2.760448 3.422454 3.906212 2.697960 2.988445 6 7 8 9 10 6 H 0.000000 7 H 2.499468 0.000000 8 H 4.300658 5.007637 0.000000 9 C 4.004939 3.539030 2.191061 0.000000 10 H 4.797049 4.188697 2.477673 1.111862 0.000000 11 H 4.720461 4.222476 2.526122 1.111085 1.769465 12 C 3.500913 2.191323 3.539452 1.542729 2.187012 13 H 4.070330 2.535478 4.204322 2.175342 2.896866 14 H 4.185478 2.469561 4.208138 2.186368 2.298558 15 C 5.432483 4.446931 4.519382 3.437166 2.691514 16 H 6.320240 5.351732 5.426916 4.512828 3.695495 17 H 5.745199 4.467898 4.531681 3.085751 2.269005 18 O 4.487729 3.333295 4.834313 3.591036 3.266957 19 O 5.081882 4.767305 3.411138 3.038240 2.286170 20 C 3.482289 3.162421 4.152445 3.448619 3.356464 21 H 2.958296 2.789877 4.772083 4.077560 4.206378 22 C 3.922631 4.084169 3.233145 3.123306 2.847136 23 H 3.968683 4.706651 2.844857 3.460301 3.293556 11 12 13 14 15 11 H 0.000000 12 C 2.174948 0.000000 13 H 2.266578 1.111320 0.000000 14 H 2.878805 1.111458 1.769333 0.000000 15 C 4.347797 3.425445 4.347433 2.682399 0.000000 16 H 5.396999 4.502737 5.398900 3.689681 1.098516 17 H 3.801241 3.072698 3.803489 2.245565 1.096488 18 O 4.604363 3.037469 3.984940 2.303000 1.456855 19 O 3.982059 3.571586 4.594178 3.252109 1.457070 20 C 4.554525 3.123725 4.196657 2.868599 2.288349 21 H 5.150917 3.478124 4.455004 3.334077 3.259028 22 C 4.198718 3.430673 4.538072 3.354332 2.288723 23 H 4.445119 4.048964 5.120772 4.195564 3.259816 16 17 18 19 20 16 H 0.000000 17 H 1.862655 0.000000 18 O 2.083413 2.083913 0.000000 19 O 2.083086 2.084463 2.331808 0.000000 20 C 2.942612 3.047525 1.407234 2.261727 0.000000 21 H 3.836580 3.960177 2.069290 3.323324 1.068012 22 C 2.944108 3.046798 2.262077 1.407039 1.344957 23 H 3.841071 3.957638 3.323636 2.069309 2.245400 21 22 23 21 H 0.000000 22 C 2.245403 0.000000 23 H 2.900591 1.068033 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): 1.7850347 0.9801517 0.9321682 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 375.3338458482 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000265 0.000000 0.000192 Rot= 1.000000 -0.000008 -0.000001 0.000005 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) = -0.499335949779E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.08D-07 Max=9.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.90D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.14D-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 0.000946683 -0.000063164 0.000153172 2 6 0.001098739 0.000042542 0.000292985 3 6 0.005346481 0.000266910 0.002833045 4 6 0.005011769 -0.000226331 0.002602089 5 1 0.000001657 0.000003720 -0.000038054 6 1 0.000024735 -0.000003852 -0.000019910 7 1 0.000807997 0.000009453 0.000451907 8 1 0.000754754 -0.000004760 0.000425208 9 6 0.002074110 -0.000006398 0.000906962 10 1 0.000153277 0.000062518 -0.000274772 11 1 -0.000151772 -0.000031631 0.000206342 12 6 0.002208070 0.000023621 0.001053426 13 1 -0.000137433 -0.000014349 0.000235089 14 1 0.000162341 -0.000015123 -0.000266605 15 6 -0.001492092 -0.000061364 0.000219956 16 1 -0.000169319 -0.000023219 0.000195747 17 1 0.000054189 0.000009635 -0.000018860 18 8 -0.003573924 -0.000061697 -0.001608263 19 8 -0.003282916 0.000030132 -0.001279373 20 6 -0.004535642 0.000016860 -0.002801932 21 1 -0.000359455 0.000000890 -0.000219439 22 6 -0.004557048 0.000041874 -0.002808733 23 1 -0.000385200 0.000003731 -0.000239987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346481 RMS 0.001576524 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.004217104 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.89918 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085310 -0.668002 -0.699882 2 6 0 2.041535 0.791454 -0.640527 3 6 0 1.382752 1.420189 0.346333 4 6 0 1.462345 -1.413734 0.226850 5 1 0 2.610216 -1.111370 -1.542339 6 1 0 2.531179 1.332447 -1.446302 7 1 0 1.277803 2.504047 0.370258 8 1 0 1.423955 -2.500249 0.161191 9 6 0 0.794860 -0.835587 1.439064 10 1 0 -0.241383 -1.235401 1.495529 11 1 0 1.315205 -1.230810 2.337441 12 6 0 0.765839 0.705132 1.511578 13 1 0 1.295004 1.034950 2.431230 14 1 0 -0.282205 1.056872 1.629145 15 6 0 -2.395353 -0.049285 0.395318 16 1 0 -3.450586 -0.052016 0.090016 17 1 0 -2.204861 -0.095848 1.474152 18 8 0 -1.765393 1.152190 -0.135863 19 8 0 -1.729041 -1.176686 -0.243506 20 6 0 -0.897627 0.718683 -1.155314 21 1 0 -0.426116 1.528452 -1.667749 22 6 0 -0.873971 -0.624639 -1.215061 23 1 0 -0.370520 -1.368736 -1.792594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 C 2.438995 1.342832 0.000000 4 C 1.342770 2.439397 2.837557 0.000000 5 H 1.087123 2.181147 3.388590 2.130507 0.000000 6 H 2.181224 1.087059 2.130756 3.388709 2.446980 7 H 3.443713 2.130246 1.089190 3.924745 4.301696 8 H 2.129781 3.443758 3.925024 1.089175 2.497641 9 C 2.503684 2.919959 2.574530 1.499750 3.501476 10 H 3.248887 3.725935 3.318226 2.131675 4.168409 11 H 3.183574 3.672247 3.316152 2.123606 4.091944 12 C 2.918399 2.503280 1.499895 2.573954 4.003475 13 H 3.650820 3.170535 2.122004 3.298991 4.703798 14 H 3.742283 3.259084 2.133000 3.333733 4.808917 15 C 4.653882 4.633120 4.054113 4.095356 5.471587 16 H 5.625790 5.604332 5.059076 5.099989 6.365542 17 H 4.843485 4.826081 4.054789 4.091575 5.771955 18 O 4.296409 3.857139 3.196116 4.139302 5.123264 19 O 3.875089 4.271820 4.095721 3.234559 4.529943 20 C 3.320877 2.984791 2.819075 3.468003 3.975404 21 H 3.473966 2.772662 2.709290 3.976462 4.025382 22 C 3.004102 3.291745 3.422291 2.856598 3.533210 23 H 2.777796 3.436814 3.927732 2.727558 3.002275 6 7 8 9 10 6 H 0.000000 7 H 2.498697 0.000000 8 H 4.301109 5.010793 0.000000 9 C 4.005060 3.539596 2.190849 0.000000 10 H 4.789082 4.190183 2.480655 1.112132 0.000000 11 H 4.729226 4.221417 2.521778 1.110874 1.769690 12 C 3.501286 2.191076 3.539934 1.542698 2.186417 13 H 4.080672 2.531037 4.203253 2.175648 2.896638 14 H 4.177253 2.472396 4.209392 2.185772 2.296526 15 C 5.437965 4.473501 4.544135 3.447483 2.693868 16 H 6.329180 5.382347 5.455278 4.523022 3.697953 17 H 5.744488 4.484081 4.546792 3.089785 2.270305 18 O 4.495584 3.368193 4.858035 3.603686 3.268737 19 O 5.088412 4.792245 3.443398 3.052453 2.289283 20 C 3.495438 3.201154 4.181442 3.465699 3.357986 21 H 2.972045 2.829947 4.795646 4.090446 4.204681 22 C 3.934298 4.114857 3.269931 3.142272 2.849648 23 H 3.979468 4.732161 2.884049 3.476489 3.293358 11 12 13 14 15 11 H 0.000000 12 C 2.175253 0.000000 13 H 2.267789 1.111105 0.000000 14 H 2.878695 1.111728 1.769579 0.000000 15 C 4.351562 3.436323 4.351924 2.685388 0.000000 16 H 5.399374 4.513574 5.402167 3.692857 1.098514 17 H 3.797930 3.077016 3.800494 2.247085 1.096512 18 O 4.613676 3.053041 3.996216 2.307420 1.456895 19 O 3.991447 3.584129 4.603302 3.254064 1.457086 20 C 4.571267 3.143185 4.215561 2.871643 2.288541 21 H 5.165972 3.493813 4.472966 3.333558 3.259355 22 C 4.216658 3.448453 4.555669 3.356661 2.288877 23 H 4.462945 4.063224 5.137350 4.195196 3.260040 16 17 18 19 20 16 H 0.000000 17 H 1.862683 0.000000 18 O 2.083509 2.083958 0.000000 19 O 2.083227 2.084458 2.331646 0.000000 20 C 2.943200 3.047362 1.407206 2.261652 0.000000 21 H 3.838624 3.959018 2.069278 3.323230 1.068006 22 C 2.944498 3.046762 2.261952 1.407061 1.344859 23 H 3.842496 3.956852 3.323477 2.069332 2.245281 21 22 23 21 H 0.000000 22 C 2.245285 0.000000 23 H 2.900410 1.068029 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): 1.7807788 0.9721509 0.9259079 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 374.8174364757 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000294 0.000000 0.000199 Rot= 1.000000 -0.000007 -0.000009 0.000005 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) = -0.509049965295E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=6.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.01D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.06D-07 Max=9.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.87D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.08D-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 0.000977098 -0.000051332 0.000205404 2 6 0.001112623 0.000036337 0.000325709 3 6 0.004701803 0.000185409 0.002439239 4 6 0.004412931 -0.000153455 0.002247216 5 1 0.000014542 0.000002856 -0.000025886 6 1 0.000035598 -0.000002800 -0.000009896 7 1 0.000698307 -0.000003610 0.000384226 8 1 0.000651398 0.000006372 0.000361711 9 6 0.001992629 -0.000005698 0.000847615 10 1 0.000154478 0.000055016 -0.000222988 11 1 -0.000105670 -0.000026828 0.000173956 12 6 0.002113217 0.000021975 0.000971771 13 1 -0.000091797 -0.000011410 0.000197920 14 1 0.000163209 -0.000013567 -0.000215132 15 6 -0.001409751 -0.000053583 0.000176776 16 1 -0.000157949 -0.000020840 0.000187679 17 1 0.000055761 0.000008658 -0.000024335 18 8 -0.003434979 -0.000038364 -0.001565719 19 8 -0.003185350 0.000018620 -0.001292450 20 6 -0.004003773 0.000012502 -0.002376609 21 1 -0.000325255 0.000000372 -0.000193636 22 6 -0.004022902 0.000030214 -0.002382854 23 1 -0.000346167 0.000003158 -0.000209716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701803 RMS 0.001416870 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 = 0.000000160 at pt 34 Maximum DWI gradient std dev = 0.004273573 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 5.15704 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088738 -0.668076 -0.699202 2 6 0 2.045405 0.791487 -0.639487 3 6 0 1.397635 1.420696 0.354054 4 6 0 1.476321 -1.414152 0.233970 5 1 0 2.611156 -1.111296 -1.543308 6 1 0 2.532911 1.332389 -1.446656 7 1 0 1.303695 2.505401 0.384561 8 1 0 1.448196 -2.501346 0.174539 9 6 0 0.801482 -0.835539 1.441794 10 1 0 -0.236218 -1.233640 1.487545 11 1 0 1.312289 -1.232125 2.344784 12 6 0 0.772849 0.705141 1.514691 13 1 0 1.292652 1.034792 2.439482 14 1 0 -0.276701 1.056610 1.621517 15 6 0 -2.400000 -0.049455 0.395853 16 1 0 -3.457149 -0.052821 0.097299 17 1 0 -2.202565 -0.095542 1.473494 18 8 0 -1.773933 1.152130 -0.139768 19 8 0 -1.737001 -1.176666 -0.246776 20 6 0 -0.910374 0.718707 -1.162753 21 1 0 -0.438411 1.528403 -1.674885 22 6 0 -0.886774 -0.624535 -1.222516 23 1 0 -0.383570 -1.368584 -1.800327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461427 0.000000 3 C 2.439249 1.342622 0.000000 4 C 1.342570 2.439596 2.838481 0.000000 5 H 1.087143 2.181181 3.388746 2.130326 0.000000 6 H 2.181247 1.087087 2.130541 3.388861 2.446847 7 H 3.444095 2.129862 1.089193 3.926242 4.301934 8 H 2.129459 3.444132 3.926473 1.089180 2.497141 9 C 2.503784 2.919982 2.574718 1.499680 3.501685 10 H 3.241473 3.719034 3.316591 2.129982 4.160358 11 H 3.191688 3.679448 3.317792 2.124988 4.101086 12 C 2.918665 2.503466 1.499818 2.574203 4.003770 13 H 3.658530 3.178976 2.123430 3.300809 4.712405 14 H 3.735716 3.251862 2.131296 3.332122 4.801630 15 C 4.661610 4.641200 4.072483 4.112720 5.477184 16 H 5.636471 5.615497 5.079970 5.119670 6.374660 17 H 4.843932 4.826672 4.063688 4.099921 5.771028 18 O 4.306546 3.868737 3.220998 4.158080 5.130500 19 O 3.885824 4.281874 4.115000 3.257752 4.537812 20 C 3.336573 3.002621 2.849631 3.492311 3.986842 21 H 3.487543 2.790060 2.738478 3.996068 4.035491 22 C 3.021493 3.307977 3.447762 2.886011 3.546175 23 H 2.795620 3.451576 3.948940 2.756743 3.016727 6 7 8 9 10 6 H 0.000000 7 H 2.498056 0.000000 8 H 4.301442 5.013233 0.000000 9 C 4.005110 3.540034 2.190681 0.000000 10 H 4.781435 4.191460 2.483609 1.112384 0.000000 11 H 4.737264 4.220385 2.517807 1.110673 1.769953 12 C 3.501548 2.190874 3.540290 1.542669 2.185824 13 H 4.090095 2.526957 4.202193 2.175952 2.896448 14 H 4.169372 2.475219 4.210470 2.185179 2.294522 15 C 5.444074 4.499419 4.568300 3.458527 2.697414 16 H 6.339039 5.412269 5.483033 4.533900 3.701556 17 H 5.743779 4.499393 4.561056 3.094011 2.272001 18 O 4.504370 3.402655 4.881474 3.617310 3.271791 19 O 5.095804 4.816849 3.475307 3.067822 2.294225 20 C 3.509048 3.238605 4.209506 3.482786 3.360094 21 H 2.986514 2.868934 4.818561 4.103565 4.203657 22 C 3.946395 4.144557 3.305490 3.161214 2.852834 23 H 3.990764 4.756927 2.922090 3.492826 3.293938 11 12 13 14 15 11 H 0.000000 12 C 2.175557 0.000000 13 H 2.268979 1.110902 0.000000 14 H 2.878595 1.111979 1.769862 0.000000 15 C 4.356389 3.447924 4.357486 2.689615 0.000000 16 H 5.402729 4.525084 5.406415 3.697205 1.098503 17 H 3.795414 3.081538 3.798332 2.249070 1.096546 18 O 4.624114 3.069712 4.008770 2.313645 1.456934 19 O 4.002177 3.597681 4.613601 3.257378 1.457102 20 C 4.587896 3.162614 4.234304 2.875392 2.288736 21 H 5.181043 3.509745 4.490907 3.333918 3.259666 22 C 4.234462 3.466221 4.573127 3.359607 2.289037 23 H 4.480680 4.077619 5.153824 4.195474 3.260260 16 17 18 19 20 16 H 0.000000 17 H 1.862718 0.000000 18 O 2.083584 2.083992 0.000000 19 O 2.083344 2.084444 2.331545 0.000000 20 C 2.944325 3.046729 1.407156 2.261584 0.000000 21 H 3.841052 3.957490 2.069248 3.323135 1.068006 22 C 2.945437 3.046245 2.261843 1.407055 1.344778 23 H 3.844360 3.955664 3.323336 2.069330 2.245174 21 22 23 21 H 0.000000 22 C 2.245175 0.000000 23 H 2.900220 1.068030 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): 1.7768204 0.9640127 0.9194521 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 374.2945910334 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000325 0.000000 0.000207 Rot= 1.000000 -0.000006 -0.000017 0.000004 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) = -0.517704036102E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.15D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.22D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.04D-07 Max=9.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.03D-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 0.001008110 -0.000041245 0.000250424 2 6 0.001126999 0.000031025 0.000352690 3 6 0.004113116 0.000126417 0.002082976 4 6 0.003863894 -0.000100882 0.001922832 5 1 0.000027101 0.000002293 -0.000015023 6 1 0.000045772 -0.000002102 -0.000001277 7 1 0.000597420 -0.000011615 0.000322567 8 1 0.000556436 0.000012961 0.000303581 9 6 0.001899245 -0.000004672 0.000783725 10 1 0.000152294 0.000047955 -0.000176925 11 1 -0.000065645 -0.000022525 0.000145840 12 6 0.002007875 0.000020611 0.000889146 13 1 -0.000052464 -0.000008991 0.000165806 14 1 0.000160664 -0.000012034 -0.000169466 15 6 -0.001332309 -0.000046401 0.000138052 16 1 -0.000146283 -0.000018520 0.000177460 17 1 0.000054258 0.000007759 -0.000029072 18 8 -0.003276756 -0.000021193 -0.001499802 19 8 -0.003066569 0.000009155 -0.001275510 20 6 -0.003529054 0.000008533 -0.002007671 21 1 -0.000292089 -0.000000005 -0.000168699 22 6 -0.003543557 0.000020931 -0.002010931 23 1 -0.000308460 0.000002546 -0.000180726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113116 RMS 0.001272124 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 = 0.000000145 at pt 34 Maximum DWI gradient std dev = 0.004241999 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.41491 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092698 -0.668133 -0.698272 2 6 0 2.049798 0.791515 -0.638217 3 6 0 1.412229 1.421079 0.361438 4 6 0 1.490036 -1.414457 0.240790 5 1 0 2.612763 -1.111230 -1.543917 6 1 0 2.535296 1.332346 -1.446675 7 1 0 1.328482 2.506430 0.397995 8 1 0 1.471367 -2.502149 0.187060 9 6 0 0.808546 -0.835491 1.444619 10 1 0 -0.230430 -1.231920 1.480495 11 1 0 1.310594 -1.233367 2.351713 12 6 0 0.780306 0.705155 1.517883 13 1 0 1.291552 1.034666 2.447255 14 1 0 -0.270540 1.056343 1.614840 15 6 0 -2.404936 -0.049620 0.396313 16 1 0 -3.464071 -0.053622 0.104961 17 1 0 -2.200105 -0.095239 1.472634 18 8 0 -1.783052 1.152104 -0.143943 19 8 0 -1.745575 -1.176666 -0.250369 20 6 0 -0.922998 0.718722 -1.169801 21 1 0 -0.450775 1.528340 -1.681826 22 6 0 -0.899441 -0.624454 -1.229568 23 1 0 -0.396587 -1.368446 -1.807763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461512 0.000000 3 C 2.439432 1.342444 0.000000 4 C 1.342400 2.439733 2.839167 0.000000 5 H 1.087161 2.181207 3.388842 2.130174 0.000000 6 H 2.181265 1.087112 2.130359 3.388957 2.446737 7 H 3.444368 2.129545 1.089191 3.927361 4.302077 8 H 2.129197 3.444399 3.927547 1.089179 2.496742 9 C 2.503805 2.919942 2.574844 1.499612 3.501797 10 H 3.234472 3.712502 3.314969 2.128425 4.152757 11 H 3.198998 3.685953 3.319278 2.126262 4.109319 12 C 2.918841 2.503564 1.499746 2.574381 4.003970 13 H 3.665474 3.186565 2.124738 3.302436 4.720162 14 H 3.729503 3.245053 2.129732 3.330539 4.794743 15 C 4.670052 4.649991 4.090834 4.130106 5.483504 16 H 5.648052 5.627550 5.100865 5.139406 6.384767 17 H 4.844502 4.827391 4.072215 4.107909 5.770227 18 O 4.317636 3.881374 3.246164 4.177123 5.138657 19 O 3.897636 4.292904 4.134527 3.281305 4.546720 20 C 3.352630 3.020827 2.879459 3.516099 3.998787 21 H 3.501589 2.808006 2.767168 4.015377 4.046186 22 C 3.039256 3.324556 3.472654 2.914731 3.559683 23 H 2.813885 3.466709 3.969723 2.785325 3.031825 6 7 8 9 10 6 H 0.000000 7 H 2.497535 0.000000 8 H 4.301673 5.015055 0.000000 9 C 4.005093 3.540366 2.190556 0.000000 10 H 4.774205 4.192526 2.486477 1.112616 0.000000 11 H 4.744527 4.219410 2.514236 1.110485 1.770248 12 C 3.501709 2.190716 3.540545 1.542646 2.185234 13 H 4.098562 2.523276 4.201176 2.176249 2.896285 14 H 4.161943 2.477970 4.211373 2.184590 2.292554 15 C 5.450902 4.524578 4.591776 3.470303 2.702177 16 H 6.349873 5.441351 5.510042 4.545465 3.706334 17 H 5.743204 4.513808 4.574453 3.098505 2.274143 18 O 4.514169 3.436501 4.904525 3.631864 3.276127 19 O 5.104131 4.841012 3.506703 3.084302 2.301002 20 C 3.523207 3.274606 4.236515 3.499859 3.362845 21 H 3.001721 2.906556 4.840682 4.116824 4.203316 22 C 3.958992 4.173133 3.339656 3.180100 2.856753 23 H 4.002574 4.780784 2.958691 3.509185 3.295283 11 12 13 14 15 11 H 0.000000 12 C 2.175856 0.000000 13 H 2.270124 1.110713 0.000000 14 H 2.878496 1.112210 1.770174 0.000000 15 C 4.362340 3.460256 4.364179 2.695108 0.000000 16 H 5.407136 4.537271 5.411715 3.702755 1.098485 17 H 3.793827 3.086345 3.797135 2.251574 1.096588 18 O 4.635668 3.087431 4.022597 2.321676 1.456968 19 O 4.014252 3.612207 4.625074 3.262064 1.457116 20 C 4.604416 3.181992 4.252899 2.879916 2.288931 21 H 5.196045 3.525809 4.508739 3.335157 3.259963 22 C 4.252130 3.483949 4.590442 3.363221 2.289201 23 H 4.498217 4.092044 5.170101 4.196391 3.260479 16 17 18 19 20 16 H 0.000000 17 H 1.862759 0.000000 18 O 2.083640 2.084015 0.000000 19 O 2.083438 2.084423 2.331502 0.000000 20 C 2.945944 3.045653 1.407088 2.261523 0.000000 21 H 3.843847 3.955601 2.069202 3.323046 1.068009 22 C 2.946888 3.045274 2.261749 1.407023 1.344711 23 H 3.846653 3.954079 3.323214 2.069306 2.245078 21 22 23 21 H 0.000000 22 C 2.245074 0.000000 23 H 2.900028 1.068033 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): 1.7731663 0.9557483 0.9128014 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 373.7654789870 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000354 0.000000 0.000216 Rot= 1.000000 -0.000006 -0.000024 0.000004 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) = -0.525402438462E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.90D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.10D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.81D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.98D-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 0.001036933 -0.000032309 0.000286462 2 6 0.001139685 0.000026236 0.000372414 3 6 0.003579295 0.000084745 0.001763400 4 6 0.003364634 -0.000063909 0.001629508 5 1 0.000039074 0.000001913 -0.000005525 6 1 0.000055217 -0.000001600 0.000005991 7 1 0.000505962 -0.000015548 0.000267290 8 1 0.000470467 0.000015930 0.000251264 9 6 0.001794452 -0.000003292 0.000716187 10 1 0.000147208 0.000041340 -0.000136831 11 1 -0.000031956 -0.000018749 0.000121623 12 6 0.001892611 0.000019250 0.000806040 13 1 -0.000019494 -0.000007029 0.000138236 14 1 0.000155221 -0.000010454 -0.000129709 15 6 -0.001259781 -0.000039884 0.000102984 16 1 -0.000134578 -0.000016287 0.000165247 17 1 0.000049987 0.000006936 -0.000032989 18 8 -0.003102065 -0.000009399 -0.001414643 19 8 -0.002927972 0.000001958 -0.001232341 20 6 -0.003106159 0.000004995 -0.001688148 21 1 -0.000260535 -0.000000281 -0.000145164 22 6 -0.003115345 0.000013504 -0.001687593 23 1 -0.000272862 0.000001934 -0.000153705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579295 RMS 0.001140867 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 = 0.000000132 at pt 34 Maximum DWI gradient std dev = 0.004121666 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67276 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097259 -0.668174 -0.697076 2 6 0 2.054776 0.791540 -0.636702 3 6 0 1.426487 1.421365 0.368446 4 6 0 1.503444 -1.414670 0.247264 5 1 0 2.615150 -1.111169 -1.544131 6 1 0 2.538429 1.332313 -1.446334 7 1 0 1.352009 2.507187 0.410458 8 1 0 1.493320 -2.502710 0.198653 9 6 0 0.816021 -0.835442 1.447511 10 1 0 -0.224066 -1.230250 1.474421 11 1 0 1.310147 -1.234526 2.358207 12 6 0 0.788183 0.705177 1.521128 13 1 0 1.291734 1.034562 2.454531 14 1 0 -0.263765 1.056074 1.609161 15 6 0 -2.410189 -0.049780 0.396685 16 1 0 -3.471348 -0.054414 0.112902 17 1 0 -2.197602 -0.094942 1.471569 18 8 0 -1.792726 1.152105 -0.148346 19 8 0 -1.754746 -1.176686 -0.254241 20 6 0 -0.935497 0.718727 -1.176453 21 1 0 -0.463145 1.528264 -1.688500 22 6 0 -0.911966 -0.624395 -1.236210 23 1 0 -0.409501 -1.368327 -1.814830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461580 0.000000 3 C 2.439558 1.342293 0.000000 4 C 1.342256 2.439821 2.839665 0.000000 5 H 1.087178 2.181225 3.388893 2.130047 0.000000 6 H 2.181276 1.087134 2.130205 3.389010 2.446641 7 H 3.444553 2.129289 1.089184 3.928171 4.302143 8 H 2.128989 3.444580 3.928315 1.089172 2.496434 9 C 2.503758 2.919850 2.574922 1.499548 3.501829 10 H 3.227983 3.706426 3.313391 2.127020 4.145718 11 H 3.205473 3.691734 3.320609 2.127415 4.116611 12 C 2.918939 2.503587 1.499677 2.574505 4.004089 13 H 3.671622 3.193277 2.125918 3.303874 4.727037 14 H 3.723734 3.238752 2.128324 3.329019 4.788354 15 C 4.679296 4.659573 4.109154 4.147502 5.490660 16 H 5.660578 5.640531 5.121719 5.159157 6.395932 17 H 4.845354 4.828393 4.080452 4.115622 5.769727 18 O 4.329724 3.895096 3.271530 4.196377 5.147815 19 O 3.910580 4.304957 4.154257 3.305139 4.556764 20 C 3.369110 3.039468 2.908501 3.539320 4.011333 21 H 3.516096 2.826476 2.795203 4.034292 4.057505 22 C 3.057453 3.341533 3.496915 2.942691 3.573837 23 H 2.832567 3.482194 3.989978 2.813137 3.047609 6 7 8 9 10 6 H 0.000000 7 H 2.497118 0.000000 8 H 4.301817 5.016362 0.000000 9 C 4.005020 3.540611 2.190470 0.000000 10 H 4.767485 4.193383 2.489207 1.112824 0.000000 11 H 4.750987 4.218518 2.511079 1.110314 1.770567 12 C 3.501784 2.190599 3.540720 1.542628 2.184652 13 H 4.106051 2.520018 4.200227 2.176535 2.896141 14 H 4.155075 2.480593 4.212104 2.184011 2.290635 15 C 5.458546 4.548891 4.614485 3.482806 2.708166 16 H 6.361733 5.469471 5.536193 4.557710 3.712299 17 H 5.742927 4.527336 4.587000 3.103361 2.276792 18 O 4.525059 3.469564 4.927087 3.647282 3.281720 19 O 5.113464 4.864635 3.537427 3.101814 2.309572 20 C 3.538006 3.309012 4.262362 3.516880 3.366271 21 H 3.017696 2.942567 4.861878 4.130125 4.203644 22 C 3.972164 4.200465 3.372284 3.198880 2.861430 23 H 4.014915 4.803586 2.993605 3.525442 3.297366 11 12 13 14 15 11 H 0.000000 12 C 2.176143 0.000000 13 H 2.271206 1.110540 0.000000 14 H 2.878388 1.112417 1.770506 0.000000 15 C 4.369451 3.473315 4.372043 2.701879 0.000000 16 H 5.412647 4.550129 5.418121 3.709523 1.098458 17 H 3.793295 3.091530 3.797033 2.254661 1.096635 18 O 4.648295 3.106120 4.037658 2.331475 1.456999 19 O 4.027630 3.627648 4.637683 3.268105 1.457130 20 C 4.620816 3.201281 4.271341 2.885251 2.289123 21 H 5.210894 3.541892 4.526372 3.337257 3.260245 22 C 4.269646 3.501596 4.607602 3.367532 2.289367 23 H 4.515455 4.106395 5.186089 4.197937 3.260693 16 17 18 19 20 16 H 0.000000 17 H 1.862805 0.000000 18 O 2.083677 2.084029 0.000000 19 O 2.083509 2.084397 2.331507 0.000000 20 C 2.948004 3.044173 1.407005 2.261468 0.000000 21 H 3.846973 3.953375 2.069144 3.322964 1.068016 22 C 2.948799 3.043887 2.261667 1.406971 1.344657 23 H 3.849341 3.952118 3.323110 2.069263 2.244993 21 22 23 21 H 0.000000 22 C 2.244983 0.000000 23 H 2.899841 1.068039 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): 1.7698253 0.9473728 0.9059617 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 373.2305613366 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000383 0.000000 0.000223 Rot= 1.000000 -0.000005 -0.000030 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) = -0.532242168986E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.19D-05 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.05D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.95D-07 Max=5.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.94D-08 Max=9.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.79D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.93D-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 0.001060701 -0.000024231 0.000312613 2 6 0.001148268 0.000021825 0.000383983 3 6 0.003099317 0.000056178 0.001479503 4 6 0.002914985 -0.000038692 0.001367441 5 1 0.000050133 0.000001638 0.000002561 6 1 0.000063755 -0.000001212 0.000012055 7 1 0.000424306 -0.000016411 0.000218549 8 1 0.000393857 0.000016213 0.000205006 9 6 0.001679468 -0.000001651 0.000645852 10 1 0.000139778 0.000035214 -0.000102832 11 1 -0.000004683 -0.000015494 0.000100882 12 6 0.001768688 0.000017773 0.000722901 13 1 0.000007172 -0.000005485 0.000114685 14 1 0.000147455 -0.000008807 -0.000095899 15 6 -0.001192142 -0.000034043 0.000070942 16 1 -0.000123129 -0.000014179 0.000151288 17 1 0.000043346 0.000006186 -0.000035982 18 8 -0.002914235 -0.000002049 -0.001314538 19 8 -0.002772005 -0.000003079 -0.001167307 20 6 -0.002729964 0.000001894 -0.001411715 21 1 -0.000230977 -0.000000484 -0.000123377 22 6 -0.002734217 0.000007543 -0.001407549 23 1 -0.000239879 0.000001353 -0.000129065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099317 RMS 0.001021829 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 = 0.000000120 at pt 45 Maximum DWI gradient std dev = 0.003925448 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93062 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102482 -0.668202 -0.695608 2 6 0 2.060397 0.791564 -0.634937 3 6 0 1.440366 1.421576 0.375038 4 6 0 1.516503 -1.414812 0.253354 5 1 0 2.618424 -1.111108 -1.543916 6 1 0 2.542406 1.332288 -1.445609 7 1 0 1.374155 2.507726 0.421877 8 1 0 1.513946 -2.503077 0.209245 9 6 0 0.823864 -0.835391 1.450431 10 1 0 -0.217188 -1.228637 1.469326 11 1 0 1.310932 -1.235595 2.364247 12 6 0 0.796438 0.705208 1.524392 13 1 0 1.293192 1.034468 2.461292 14 1 0 -0.256435 1.055812 1.604495 15 6 0 -2.415791 -0.049933 0.396953 16 1 0 -3.478973 -0.055188 0.120994 17 1 0 -2.195208 -0.094650 1.470297 18 8 0 -1.802923 1.152128 -0.152926 19 8 0 -1.764482 -1.176723 -0.258339 20 6 0 -0.947866 0.718722 -1.182701 21 1 0 -0.475461 1.528178 -1.694842 22 6 0 -0.924344 -0.624358 -1.242428 23 1 0 -0.422255 -1.368231 -1.821465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461632 0.000000 3 C 2.439642 1.342164 0.000000 4 C 1.342135 2.439872 2.840018 0.000000 5 H 1.087193 2.181237 3.388908 2.129941 0.000000 6 H 2.181283 1.087154 2.130075 3.389028 2.446554 7 H 3.444670 2.129084 1.089173 3.928736 4.302151 8 H 2.128826 3.444693 3.928842 1.089162 2.496202 9 C 2.503657 2.919719 2.574965 1.499490 3.501797 10 H 3.222095 3.700882 3.311885 2.125778 4.139340 11 H 3.211105 3.696779 3.321786 2.128438 4.122957 12 C 2.918973 2.503548 1.499614 2.574590 4.004141 13 H 3.676963 3.199101 2.126962 3.305122 4.733015 14 H 3.718492 3.233047 2.127082 3.327592 4.782556 15 C 4.689428 4.670029 4.127441 4.164907 5.498762 16 H 5.674087 5.654471 5.142497 5.178888 6.408209 17 H 4.846673 4.829861 4.088512 4.123175 5.769724 18 O 4.342843 3.909934 3.297010 4.215784 5.158042 19 O 3.924692 4.318064 4.174132 3.329171 4.568028 20 C 3.386065 3.058594 2.936700 3.561928 4.024572 21 H 3.531054 2.845448 2.822439 4.052725 4.069488 22 C 3.076135 3.358952 3.520497 2.969835 3.588736 23 H 2.851647 3.498017 4.009614 2.840040 3.064127 6 7 8 9 10 6 H 0.000000 7 H 2.496792 0.000000 8 H 4.301894 5.017260 0.000000 9 C 4.004905 3.540788 2.190418 0.000000 10 H 4.761359 4.194035 2.491751 1.113009 0.000000 11 H 4.756633 4.217731 2.508338 1.110161 1.770899 12 C 3.501791 2.190518 3.540836 1.542617 2.184085 13 H 4.112555 2.517193 4.199366 2.176806 2.896013 14 H 4.148865 2.483035 4.212678 2.183444 2.288781 15 C 5.467110 4.572300 4.636375 3.496016 2.715360 16 H 6.374664 5.496536 5.561401 4.570616 3.719439 17 H 5.743138 4.540032 4.598759 3.108679 2.280020 18 O 4.537110 3.501695 4.949071 3.663468 3.288510 19 O 5.123869 4.887627 3.567343 3.120247 2.319836 20 C 3.553531 3.341704 4.286958 3.533791 3.370362 21 H 3.034470 2.976759 4.882038 4.143362 4.204604 22 C 3.985988 4.226459 3.403263 3.217493 2.866851 23 H 4.027814 4.825216 3.026637 3.541473 3.300128 11 12 13 14 15 11 H 0.000000 12 C 2.176414 0.000000 13 H 2.272206 1.110387 0.000000 14 H 2.878264 1.112601 1.770847 0.000000 15 C 4.377728 3.487086 4.381093 2.709917 0.000000 16 H 5.419293 4.563647 5.425672 3.717507 1.098425 17 H 3.793932 3.097199 3.798146 2.258409 1.096687 18 O 4.661917 3.125670 4.053876 2.342954 1.457026 19 O 4.042226 3.643913 4.651358 3.275449 1.457143 20 C 4.637064 3.220424 4.289606 2.891395 2.289310 21 H 5.225500 3.557875 4.543714 3.340169 3.260510 22 C 4.286977 3.519109 4.624577 3.372543 2.289530 23 H 4.532297 4.120572 5.201705 4.200081 3.260901 16 17 18 19 20 16 H 0.000000 17 H 1.862856 0.000000 18 O 2.083696 2.084033 0.000000 19 O 2.083558 2.084367 2.331551 0.000000 20 C 2.950434 3.042339 1.406911 2.261419 0.000000 21 H 3.850376 3.950849 2.069076 3.322891 1.068024 22 C 2.951102 3.042131 2.261596 1.406901 1.344612 23 H 3.852370 3.949818 3.323021 2.069206 2.244918 21 22 23 21 H 0.000000 22 C 2.244902 0.000000 23 H 2.899663 1.068047 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): 1.7668079 0.9389049 0.8989429 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 372.6906143301 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000409 0.000000 0.000229 Rot= 1.000000 -0.000004 -0.000035 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) = -0.538312805397E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.01D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.74D-08 Max=9.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.76D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=2.89D-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 0.001076776 -0.000016953 0.000328756 2 6 0.001150428 0.000017799 0.000387268 3 6 0.002671997 0.000037306 0.001230084 4 6 0.002514462 -0.000022123 0.001136331 5 1 0.000059949 0.000001421 0.000009224 6 1 0.000071185 -0.000000880 0.000016908 7 1 0.000352582 -0.000015178 0.000176314 8 1 0.000326738 0.000014717 0.000164865 9 6 0.001556143 0.000000090 0.000573598 10 1 0.000130598 0.000029638 -0.000074918 11 1 0.000016289 -0.000012730 0.000083184 12 6 0.001637918 0.000016187 0.000640259 13 1 0.000027733 -0.000004321 0.000094631 14 1 0.000137969 -0.000007116 -0.000067972 15 6 -0.001129317 -0.000028865 0.000041473 16 1 -0.000112250 -0.000012216 0.000135918 17 1 0.000034802 0.000005499 -0.000037943 18 8 -0.002716958 0.000001826 -0.001203798 19 8 -0.002601985 -0.000006251 -0.001085139 20 6 -0.002395699 -0.000000786 -0.001172798 21 1 -0.000203637 -0.000000635 -0.000103526 22 6 -0.002395938 0.000002755 -0.001165729 23 1 -0.000209784 0.000000819 -0.000106990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716958 RMS 0.000913897 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003679747 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18847 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108418 -0.668216 -0.693867 2 6 0 2.066708 0.791589 -0.632925 3 6 0 1.453838 1.421735 0.381186 4 6 0 1.529187 -1.414899 0.259027 5 1 0 2.622683 -1.111046 -1.543251 6 1 0 2.547312 1.332272 -1.444483 7 1 0 1.394841 2.508099 0.432202 8 1 0 1.533177 -2.503296 0.218788 9 6 0 0.832015 -0.835338 1.453335 10 1 0 -0.209875 -1.227091 1.465169 11 1 0 1.312883 -1.236572 2.369817 12 6 0 0.805016 0.705246 1.527634 13 1 0 1.295878 1.034374 2.467525 14 1 0 -0.248621 1.055565 1.600818 15 6 0 -2.421777 -0.050080 0.397100 16 1 0 -3.486945 -0.055940 0.129080 17 1 0 -2.193096 -0.094365 1.468821 18 8 0 -1.813598 1.152163 -0.157627 19 8 0 -1.774739 -1.176773 -0.262601 20 6 0 -0.960099 0.718703 -1.188530 21 1 0 -0.487669 1.528080 -1.700794 22 6 0 -0.936568 -0.624342 -1.248211 23 1 0 -0.434800 -1.368160 -1.827615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461672 0.000000 3 C 2.439694 1.342056 0.000000 4 C 1.342032 2.439896 2.840262 0.000000 5 H 1.087208 2.181244 3.388899 2.129851 0.000000 6 H 2.181285 1.087173 2.129966 3.389022 2.446475 7 H 3.444735 2.128922 1.089161 3.929116 4.302119 8 H 2.128700 3.444756 3.929190 1.089149 2.496031 9 C 2.503520 2.919561 2.574984 1.499437 3.501719 10 H 3.216871 3.695929 3.310473 2.124708 4.133696 11 H 3.215908 3.701101 3.322818 2.129324 4.128370 12 C 2.918959 2.503464 1.499556 2.574646 4.004144 13 H 3.681499 3.204046 2.127865 3.306181 4.738097 14 H 3.713843 3.228008 2.126017 3.326289 4.777422 15 C 4.700528 4.681437 4.145706 4.182333 5.507921 16 H 5.688603 5.669393 5.163179 5.198581 6.421643 17 H 4.848664 4.831995 4.096539 4.130715 5.770438 18 O 4.357011 3.925901 3.322518 4.235283 5.169397 19 O 3.939991 4.332240 4.194092 3.353316 4.580580 20 C 3.403532 3.078240 2.964009 3.583884 4.038581 21 H 3.546447 2.864891 2.848754 4.070593 4.082168 22 C 3.095345 3.376848 3.543360 2.996114 3.604469 23 H 2.871108 3.514163 4.028556 2.865922 3.081425 6 7 8 9 10 6 H 0.000000 7 H 2.496538 0.000000 8 H 4.301921 5.017845 0.000000 9 C 4.004763 3.540912 2.190392 0.000000 10 H 4.755890 4.194494 2.494071 1.113168 0.000000 11 H 4.761477 4.217065 2.506002 1.110029 1.771234 12 C 3.501747 2.190466 3.540909 1.542611 2.183537 13 H 4.118087 2.514797 4.198599 2.177056 2.895899 14 H 4.143388 2.485253 4.213111 2.182897 2.287012 15 C 5.476693 4.594788 4.657437 3.509903 2.723718 16 H 6.388700 5.522500 5.585626 4.584160 3.727723 17 H 5.744049 4.551998 4.609841 3.114575 2.283911 18 O 4.550382 3.532781 4.970410 3.680302 3.296399 19 O 5.135394 4.909915 3.596346 3.139454 2.331634 20 C 3.569861 3.372602 4.310249 3.550516 3.375066 21 H 3.052072 3.008978 4.901082 4.156421 4.206122 22 C 4.000535 4.251052 3.432520 3.235854 2.872947 23 H 4.041301 4.845590 3.057652 3.557154 3.303470 11 12 13 14 15 11 H 0.000000 12 C 2.176663 0.000000 13 H 2.273110 1.110255 0.000000 14 H 2.878115 1.112758 1.771188 0.000000 15 C 4.387147 3.501545 4.391315 2.719190 0.000000 16 H 5.427075 4.577804 5.434381 3.726687 1.098386 17 H 3.795829 3.103468 3.800579 2.262907 1.096741 18 O 4.676421 3.145947 4.071135 2.355974 1.457049 19 O 4.057907 3.660884 4.665988 3.284007 1.457155 20 C 4.653104 3.239345 4.307646 2.898299 2.289487 21 H 5.239768 3.573631 4.560665 3.343809 3.260755 22 C 4.304066 3.536416 4.641320 3.378214 2.289688 23 H 4.548642 4.134471 5.216861 4.202768 3.261099 16 17 18 19 20 16 H 0.000000 17 H 1.862908 0.000000 18 O 2.083699 2.084030 0.000000 19 O 2.083586 2.084334 2.331625 0.000000 20 C 2.953155 3.040210 1.406809 2.261375 0.000000 21 H 3.853987 3.948071 2.069002 3.322827 1.068033 22 C 2.953716 3.040066 2.261532 1.406819 1.344576 23 H 3.855666 3.947232 3.322946 2.069138 2.244853 21 22 23 21 H 0.000000 22 C 2.244830 0.000000 23 H 2.899497 1.068056 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): 1.7641268 0.9303669 0.8917596 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 372.1467241452 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 -0.000004 -0.000039 0.000002 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) = -0.543696471030E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.19D-02 Max=1.19D-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=4.17D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.76D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.98D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.54D-08 Max=8.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.73D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.85D-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 0.001083120 -0.000010527 0.000335431 2 6 0.001144216 0.000014224 0.000382731 3 6 0.002295753 0.000025405 0.001013514 4 6 0.002161971 -0.000011709 0.000935299 5 1 0.000068227 0.000001245 0.000014501 6 1 0.000077278 -0.000000590 0.000020591 7 1 0.000290693 -0.000012735 0.000140382 8 1 0.000269020 0.000012235 0.000130722 9 6 0.001426831 0.000001764 0.000500382 10 1 0.000120255 0.000024680 -0.000052905 11 1 0.000031260 -0.000010412 0.000068090 12 6 0.001502552 0.000014559 0.000558785 13 1 0.000042531 -0.000003489 0.000077596 14 1 0.000127344 -0.000005440 -0.000045744 15 6 -0.001071140 -0.000024338 0.000014333 16 1 -0.000102229 -0.000010399 0.000119531 17 1 0.000024876 0.000004852 -0.000038776 18 8 -0.002514174 0.000003181 -0.001086665 19 8 -0.002421836 -0.000007940 -0.000990715 20 6 -0.002098956 -0.000003064 -0.000966493 21 1 -0.000178615 -0.000000750 -0.000085677 22 6 -0.002096325 -0.000001100 -0.000957422 23 1 -0.000182650 0.000000347 -0.000087489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514174 RMS 0.000816102 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003420968 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44632 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115105 -0.668217 -0.691864 2 6 0 2.073742 0.791618 -0.630675 3 6 0 1.466888 1.421856 0.386867 4 6 0 1.541487 -1.414944 0.264262 5 1 0 2.628009 -1.110982 -1.542123 6 1 0 2.553218 1.332266 -1.442948 7 1 0 1.414045 2.508353 0.441418 8 1 0 1.551003 -2.503410 0.227271 9 6 0 0.840400 -0.835281 1.456167 10 1 0 -0.202216 -1.225615 1.461857 11 1 0 1.315884 -1.237459 2.374908 12 6 0 0.813851 0.705293 1.530804 13 1 0 1.299697 1.034266 2.473221 14 1 0 -0.240407 1.055348 1.598059 15 6 0 -2.428185 -0.050219 0.397104 16 1 0 -3.495263 -0.056661 0.136987 17 1 0 -2.191466 -0.094088 1.467150 18 8 0 -1.824701 1.152206 -0.162384 19 8 0 -1.785462 -1.176835 -0.266957 20 6 0 -0.972183 0.718671 -1.193923 21 1 0 -0.499718 1.527971 -1.706299 22 6 0 -0.948628 -0.624348 -1.253543 23 1 0 -0.447099 -1.368116 -1.833234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461702 0.000000 3 C 2.439724 1.341963 0.000000 4 C 1.341945 2.439902 2.840429 0.000000 5 H 1.087223 2.181246 3.388875 2.129777 0.000000 6 H 2.181284 1.087191 2.129874 3.389001 2.446403 7 H 3.444765 2.128794 1.089148 3.929362 4.302061 8 H 2.128603 3.444783 3.929410 1.089135 2.495907 9 C 2.503361 2.919391 2.574987 1.499390 3.501614 10 H 3.212348 3.691599 3.309171 2.123813 4.128827 11 H 3.219919 3.704731 3.323713 2.130076 4.132892 12 C 2.918911 2.503352 1.499504 2.574683 4.004111 13 H 3.685255 3.208146 2.128627 3.307052 4.742309 14 H 3.709833 3.223678 2.125129 3.325132 4.773001 15 C 4.712670 4.693865 4.163977 4.199812 5.518235 16 H 5.704140 5.685305 5.183762 5.218235 6.436261 17 H 4.851547 4.835012 4.104711 4.138422 5.772099 18 O 4.372225 3.942991 3.347976 4.254822 5.181923 19 O 3.956471 4.347477 4.214079 3.377496 4.594465 20 C 3.421530 3.098423 2.990390 3.605157 4.053425 21 H 3.562249 2.884767 2.874046 4.087833 4.095571 22 C 3.115103 3.395238 3.565475 3.021498 3.621108 23 H 2.890929 3.530614 4.046745 2.890702 3.099540 6 7 8 9 10 6 H 0.000000 7 H 2.496343 0.000000 8 H 4.301915 5.018205 0.000000 9 C 4.004606 3.540999 2.190386 0.000000 10 H 4.751111 4.194772 2.496145 1.113302 0.000000 11 H 4.765553 4.216530 2.504047 1.109917 1.771561 12 C 3.501670 2.190438 3.540955 1.542610 2.183014 13 H 4.122681 2.512814 4.197927 2.177283 2.895801 14 H 4.138689 2.487218 4.213426 2.182374 2.285344 15 C 5.487389 4.616382 4.677705 3.524427 2.733165 16 H 6.403860 5.547366 5.608879 4.598310 3.737096 17 H 5.745883 4.563390 4.620411 3.121169 2.288557 18 O 4.564913 3.562749 4.991065 3.697644 3.305245 19 O 5.148076 4.931455 3.624370 3.159267 2.344748 20 C 3.587054 3.401673 4.332212 3.566960 3.380276 21 H 3.070516 3.039132 4.918961 4.169180 4.208081 22 C 4.015860 4.274217 3.460035 3.253866 2.879593 23 H 4.055402 4.864659 3.086581 3.572356 3.307250 11 12 13 14 15 11 H 0.000000 12 C 2.176886 0.000000 13 H 2.273909 1.110144 0.000000 14 H 2.877933 1.112889 1.771518 0.000000 15 C 4.397647 3.516657 4.402667 2.729642 0.000000 16 H 5.435964 4.592577 5.444240 3.737028 1.098343 17 H 3.799055 3.110465 3.804416 2.268252 1.096795 18 O 4.691654 3.166792 4.089277 2.370343 1.457068 19 O 4.074490 3.678421 4.681426 3.293648 1.457166 20 C 4.668859 3.257949 4.325389 2.905858 2.289652 21 H 5.253595 3.589024 4.577120 3.348044 3.260977 22 C 4.320831 3.553431 4.657762 3.384463 2.289837 23 H 4.564388 4.147985 5.231472 4.205909 3.261283 16 17 18 19 20 16 H 0.000000 17 H 1.862961 0.000000 18 O 2.083689 2.084022 0.000000 19 O 2.083597 2.084300 2.331717 0.000000 20 C 2.956077 3.037851 1.406703 2.261334 0.000000 21 H 3.857725 3.945106 2.068925 3.322772 1.068044 22 C 2.956550 3.037761 2.261476 1.406729 1.344548 23 H 3.859143 3.944426 3.322883 2.069065 2.244797 21 22 23 21 H 0.000000 22 C 2.244767 0.000000 23 H 2.899345 1.068066 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): 1.7617968 0.9217833 0.8844295 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 371.6002549227 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 -0.000004 -0.000041 0.000002 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) = -0.548467902294E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=1.19D-02 Max=1.19D-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=4.15D-04 Max=5.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.94D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.62D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.34D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.70D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-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 0.001078401 -0.000005092 0.000333659 2 6 0.001128290 0.000011202 0.000371215 3 6 0.001968439 0.000018293 0.000827841 4 6 0.001855801 -0.000005476 0.000762894 5 1 0.000074776 0.000001091 0.000018485 6 1 0.000081852 -0.000000336 0.000023183 7 1 0.000238241 -0.000009814 0.000110361 8 1 0.000220318 0.000009448 0.000102261 9 6 0.001294166 0.000003241 0.000427261 10 1 0.000109283 0.000020396 -0.000036448 11 1 0.000040737 -0.000008516 0.000055229 12 6 0.001365086 0.000013014 0.000479240 13 1 0.000052062 -0.000002949 0.000063133 14 1 0.000116123 -0.000003835 -0.000028872 15 6 -0.001017389 -0.000020382 -0.000010616 16 1 -0.000093314 -0.000008759 0.000102589 17 1 0.000014118 0.000004259 -0.000038444 18 8 -0.002309800 0.000002859 -0.000967039 19 8 -0.002235845 -0.000008594 -0.000888835 20 6 -0.001835731 -0.000004971 -0.000788546 21 1 -0.000155919 -0.000000839 -0.000069808 22 6 -0.001831295 -0.000004176 -0.000778302 23 1 -0.000158400 -0.000000062 -0.000070439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309800 RMS 0.000727610 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 = 0.003185222 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70418 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122566 -0.668205 -0.689614 2 6 0 2.081519 0.791651 -0.628207 3 6 0 1.479521 1.421956 0.392071 4 6 0 1.553411 -1.414960 0.269049 5 1 0 2.634461 -1.110916 -1.540528 6 1 0 2.560175 1.332269 -1.441007 7 1 0 1.431800 2.508527 0.449541 8 1 0 1.567472 -2.503450 0.234716 9 6 0 0.848938 -0.835220 1.458866 10 1 0 -0.194313 -1.224207 1.459246 11 1 0 1.319768 -1.238263 2.379513 12 6 0 0.822867 0.705349 1.533847 13 1 0 1.304513 1.034133 2.478379 14 1 0 -0.231886 1.055172 1.596103 15 6 0 -2.435061 -0.050350 0.396943 16 1 0 -3.503933 -0.057346 0.144521 17 1 0 -2.190529 -0.093821 1.465300 18 8 0 -1.836173 1.152248 -0.167133 19 8 0 -1.796591 -1.176905 -0.271335 20 6 0 -0.984104 0.718623 -1.198860 21 1 0 -0.511561 1.527848 -1.711303 22 6 0 -0.960513 -0.624375 -1.258405 23 1 0 -0.459115 -1.368103 -1.838281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461724 0.000000 3 C 2.439739 1.341884 0.000000 4 C 1.341870 2.439897 2.840544 0.000000 5 H 1.087237 2.181246 3.388844 2.129714 0.000000 6 H 2.181281 1.087208 2.129796 3.388972 2.446338 7 H 3.444772 2.128694 1.089135 3.929518 4.301991 8 H 2.128530 3.444789 3.929543 1.089122 2.495819 9 C 2.503196 2.919219 2.574982 1.499349 3.501495 10 H 3.208530 3.687892 3.307985 2.123086 4.124735 11 H 3.223196 3.707721 3.324487 2.130697 4.136588 12 C 2.918844 2.503224 1.499458 2.574707 4.004057 13 H 3.688271 3.211450 2.129252 3.307740 4.745694 14 H 3.706477 3.220068 2.124415 3.324140 4.769312 15 C 4.725919 4.707376 4.182304 4.217396 5.529796 16 H 5.720701 5.702207 5.204270 5.237877 6.452075 17 H 4.855550 4.839135 4.113231 4.146507 5.774947 18 O 4.388468 3.961177 3.373319 4.274353 5.195641 19 O 3.974107 4.363749 4.234041 3.401647 4.609711 20 C 3.440061 3.119138 3.015823 3.625730 4.069147 21 H 3.578425 2.905021 2.898242 4.104391 4.109707 22 C 3.135414 3.414123 3.586825 3.045974 3.638702 23 H 2.911077 3.547342 4.064137 2.914326 3.118495 6 7 8 9 10 6 H 0.000000 7 H 2.496194 0.000000 8 H 4.301888 5.018413 0.000000 9 C 4.004447 3.541060 2.190394 0.000000 10 H 4.747023 4.194883 2.497964 1.113411 0.000000 11 H 4.768921 4.216132 2.502441 1.109827 1.771872 12 C 3.501574 2.190427 3.540984 1.542612 2.182523 13 H 4.126397 2.511219 4.197340 2.177483 2.895723 14 H 4.134781 2.488915 4.213651 2.181879 2.283793 15 C 5.499279 4.637158 4.697264 3.539541 2.743607 16 H 6.420150 5.571194 5.631226 4.613033 3.747486 17 H 5.748873 4.574413 4.630683 3.128590 2.294055 18 O 4.580724 3.591577 5.011029 3.715336 3.314868 19 O 5.161927 4.952230 3.651402 3.179492 2.358907 20 C 3.605150 3.428932 4.352866 3.583013 3.385836 21 H 3.089801 3.067186 4.935660 4.181510 4.210325 22 C 4.032002 4.295966 3.485835 3.271412 2.886605 23 H 4.070128 4.882412 3.113420 3.586941 3.311270 11 12 13 14 15 11 H 0.000000 12 C 2.177082 0.000000 13 H 2.274597 1.110055 0.000000 14 H 2.877708 1.112994 1.771828 0.000000 15 C 4.409134 3.532383 4.415075 2.741194 0.000000 16 H 5.445902 4.607942 5.455215 3.748476 1.098295 17 H 3.803646 3.118321 3.809715 2.274550 1.096846 18 O 4.707432 3.188032 4.108113 2.385825 1.457084 19 O 4.091754 3.696366 4.697495 3.304208 1.457177 20 C 4.684227 3.276127 4.342741 2.913917 2.289800 21 H 5.266869 3.603915 4.592963 3.352696 3.261176 22 C 4.337164 3.570054 4.673815 3.391164 2.289972 23 H 4.579418 4.161001 5.245443 4.209380 3.261451 16 17 18 19 20 16 H 0.000000 17 H 1.863013 0.000000 18 O 2.083667 2.084009 0.000000 19 O 2.083594 2.084265 2.331819 0.000000 20 C 2.959111 3.035338 1.406596 2.261298 0.000000 21 H 3.861504 3.942024 2.068848 3.322725 1.068054 22 C 2.959511 3.035292 2.261426 1.406636 1.344525 23 H 3.862707 3.941477 3.322829 2.068990 2.244749 21 22 23 21 H 0.000000 22 C 2.244714 0.000000 23 H 2.899208 1.068076 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): 1.7598348 0.9131802 0.8769728 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 371.0527937034 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 -0.000003 -0.000041 0.000002 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) = -0.552694658842E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.19D-02 Max=1.20D-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=4.14D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.91D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.15D-08 Max=8.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.77D-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 0.001062345 -0.000000759 0.000324844 2 6 0.001102185 0.000008818 0.000353946 3 6 0.001686999 0.000014269 0.000670537 4 6 0.001593204 -0.000001905 0.000617032 5 1 0.000079501 0.000000965 0.000021304 6 1 0.000084811 -0.000000125 0.000024793 7 1 0.000194646 -0.000006965 0.000085760 8 1 0.000180073 0.000006833 0.000079047 9 6 0.001160864 0.000004423 0.000355331 10 1 0.000098136 0.000016811 -0.000025017 11 1 0.000045389 -0.000006986 0.000044255 12 6 0.001228108 0.000011637 0.000402487 13 1 0.000056966 -0.000002645 0.000050868 14 1 0.000104749 -0.000002363 -0.000016865 15 6 -0.000967646 -0.000016937 -0.000033316 16 1 -0.000085644 -0.000007273 0.000085559 17 1 0.000003062 0.000003691 -0.000036965 18 8 -0.002107653 0.000001579 -0.000848515 19 8 -0.002048337 -0.000008612 -0.000783925 20 6 -0.001602458 -0.000006522 -0.000635254 21 1 -0.000135464 -0.000000913 -0.000055814 22 6 -0.001596968 -0.000006616 -0.000624438 23 1 -0.000136869 -0.000000404 -0.000055652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107653 RMS 0.000647683 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 = 0.000000086 at pt 45 Maximum DWI gradient std dev = 0.002990118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96203 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130809 -0.668181 -0.687142 2 6 0 2.090041 0.791691 -0.625546 3 6 0 1.491762 1.422045 0.396798 4 6 0 1.564990 -1.414954 0.273391 5 1 0 2.642080 -1.110845 -1.538474 6 1 0 2.568210 1.332282 -1.438672 7 1 0 1.448199 2.508651 0.456620 8 1 0 1.582692 -2.503443 0.241177 9 6 0 0.857537 -0.835153 1.461364 10 1 0 -0.186272 -1.222862 1.457140 11 1 0 1.324323 -1.238996 2.383632 12 6 0 0.831981 0.705412 1.536702 13 1 0 1.310147 1.033964 2.483000 14 1 0 -0.223156 1.055051 1.594786 15 6 0 -2.442450 -0.050473 0.396592 16 1 0 -3.512968 -0.057987 0.151482 17 1 0 -2.190510 -0.093564 1.463290 18 8 0 -1.847955 1.152285 -0.171809 19 8 0 -1.808063 -1.176981 -0.275662 20 6 0 -0.995844 0.718559 -1.203316 21 1 0 -0.523150 1.527712 -1.715756 22 6 0 -0.972208 -0.624425 -1.262774 23 1 0 -0.470816 -1.368122 -1.842714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461739 0.000000 3 C 2.439744 1.341816 0.000000 4 C 1.341806 2.439886 2.840625 0.000000 5 H 1.087252 2.181245 3.388811 2.129662 0.000000 6 H 2.181277 1.087226 2.129730 3.388940 2.446280 7 H 3.444766 2.128614 1.089124 3.929617 4.301919 8 H 2.128473 3.444781 3.929624 1.089110 2.495754 9 C 2.503034 2.919054 2.574972 1.499313 3.501375 10 H 3.205383 3.684780 3.306910 2.122518 4.121386 11 H 3.225818 3.710143 3.325159 2.131197 4.139544 12 C 2.918766 2.503093 1.499418 2.574725 4.003993 13 H 3.690608 3.214030 2.129749 3.308250 4.748317 14 H 3.703765 3.217159 2.123865 3.323323 4.766341 15 C 4.740331 4.722021 4.200754 4.235158 5.542681 16 H 5.738279 5.720091 5.224749 5.257555 6.469086 17 H 4.860899 4.844587 4.122330 4.155203 5.779219 18 O 4.405704 3.980417 3.398499 4.293847 5.210561 19 O 3.992857 4.381016 4.253937 3.425723 4.626320 20 C 3.459110 3.140359 3.040303 3.645602 4.085773 21 H 3.594926 2.925586 2.921288 4.120233 4.124572 22 C 3.156260 3.433484 3.607404 3.069546 3.657279 23 H 2.931504 3.564306 4.080706 2.936767 3.138291 6 7 8 9 10 6 H 0.000000 7 H 2.496078 0.000000 8 H 4.301852 5.018525 0.000000 9 C 4.004296 3.541104 2.190411 0.000000 10 H 4.743591 4.194845 2.499538 1.113497 0.000000 11 H 4.771660 4.215872 2.501139 1.109756 1.772159 12 C 3.501473 2.190428 3.541003 1.542617 2.182065 13 H 4.129314 2.509976 4.196820 2.177657 2.895673 14 H 4.131640 2.490342 4.213814 2.181415 2.282366 15 C 5.512434 4.657239 4.716247 3.555190 2.754922 16 H 6.437559 5.594097 5.652792 4.628293 3.758801 17 H 5.753246 4.585314 4.640919 3.136964 2.300504 18 O 4.597810 3.619293 5.030333 3.733210 3.325055 19 O 5.176945 4.972259 3.677478 3.199926 2.373797 20 C 3.624159 3.454441 4.372266 3.598550 3.391541 21 H 3.109900 3.093166 4.951199 4.193271 4.212649 22 C 4.048975 4.316347 3.509999 3.288358 2.893743 23 H 4.085476 4.898870 3.138224 3.600766 3.315283 11 12 13 14 15 11 H 0.000000 12 C 2.177249 0.000000 13 H 2.275175 1.109986 0.000000 14 H 2.877433 1.113075 1.772113 0.000000 15 C 4.421481 3.548677 4.428441 2.753747 0.000000 16 H 5.456800 4.623872 5.467245 3.760963 1.098246 17 H 3.809606 3.127171 3.816507 2.281905 1.096894 18 O 4.723543 3.209480 4.127423 2.402142 1.457097 19 O 4.109444 3.714552 4.713993 3.315490 1.457187 20 C 4.699085 3.293754 4.359588 2.922268 2.289932 21 H 5.279471 3.618155 4.608071 3.357543 3.261349 22 C 4.352934 3.586172 4.689373 3.398142 2.290093 23 H 4.593605 4.173401 5.258674 4.213017 3.261600 16 17 18 19 20 16 H 0.000000 17 H 1.863063 0.000000 18 O 2.083637 2.083995 0.000000 19 O 2.083580 2.084230 2.331922 0.000000 20 C 2.962164 3.032748 1.406492 2.261264 0.000000 21 H 3.865234 3.938903 2.068774 3.322685 1.068065 22 C 2.962505 3.032738 2.261380 1.406542 1.344507 23 H 3.866260 3.938466 3.322784 2.068917 2.244710 21 22 23 21 H 0.000000 22 C 2.244669 0.000000 23 H 2.899088 1.068087 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): 1.7582600 0.9045838 0.8694109 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 370.5060912570 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 -0.000003 -0.000039 0.000002 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) = -0.556437528630E-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=1.19D-02 Max=1.20D-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=4.12D-04 Max=5.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.65D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.73D-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 0.001035536 0.000002455 0.000310488 2 6 0.001066327 0.000007080 0.000332254 3 6 0.001447635 0.000012075 0.000538792 4 6 0.001370669 0.000000115 0.000495225 5 1 0.000082437 0.000000861 0.000023134 6 1 0.000086158 0.000000041 0.000025557 7 1 0.000159046 -0.000004529 0.000065951 8 1 0.000147444 0.000004675 0.000060503 9 6 0.001029566 0.000005276 0.000285686 10 1 0.000087164 0.000013920 -0.000017947 11 1 0.000046004 -0.000005775 0.000034898 12 6 0.001094082 0.000010465 0.000329394 13 1 0.000058011 -0.000002527 0.000040480 14 1 0.000093573 -0.000001065 -0.000009084 15 6 -0.000921437 -0.000013948 -0.000053673 16 1 -0.000079261 -0.000005962 0.000068919 17 1 -0.000007781 0.000003164 -0.000034452 18 8 -0.001911209 -0.000000071 -0.000734104 19 8 -0.001863347 -0.000008304 -0.000679871 20 6 -0.001395763 -0.000007763 -0.000503301 21 1 -0.000117147 -0.000000975 -0.000043573 22 6 -0.001389904 -0.000008532 -0.000492401 23 1 -0.000117803 -0.000000679 -0.000042874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911209 RMS 0.000575679 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 = 0.000000079 at pt 45 Maximum DWI gradient std dev = 0.002821936 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21989 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139828 -0.668144 -0.684477 2 6 0 2.099297 0.791737 -0.622723 3 6 0 1.503650 1.422130 0.401056 4 6 0 1.576270 -1.414930 0.277298 5 1 0 2.650886 -1.110771 -1.535976 6 1 0 2.577331 1.332306 -1.435967 7 1 0 1.463376 2.508750 0.462726 8 1 0 1.596816 -2.503407 0.246734 9 6 0 0.866102 -0.835078 1.463587 10 1 0 -0.178206 -1.221566 1.455304 11 1 0 1.329302 -1.239676 2.387267 12 6 0 0.841107 0.705483 1.539304 13 1 0 1.316392 1.033748 2.487093 14 1 0 -0.214317 1.054999 1.593914 15 6 0 -2.450401 -0.050587 0.396027 16 1 0 -3.522390 -0.058578 0.157672 17 1 0 -2.191627 -0.093319 1.461146 18 8 0 -1.859991 1.152312 -0.176348 19 8 0 -1.819813 -1.177061 -0.279867 20 6 0 -1.007381 0.718477 -1.207263 21 1 0 -0.534438 1.527560 -1.719606 22 6 0 -0.983692 -0.624497 -1.266622 23 1 0 -0.482165 -1.368174 -1.846491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461749 0.000000 3 C 2.439744 1.341758 0.000000 4 C 1.341751 2.439872 2.840687 0.000000 5 H 1.087266 2.181242 3.388780 2.129618 0.000000 6 H 2.181272 1.087243 2.129675 3.388909 2.446229 7 H 3.444753 2.128551 1.089114 3.929681 4.301851 8 H 2.128428 3.444767 3.929674 1.089100 2.495707 9 C 2.502883 2.918902 2.574961 1.499283 3.501262 10 H 3.202845 3.682201 3.305935 2.122092 4.118712 11 H 3.227880 3.712085 3.325754 2.131591 4.141864 12 C 2.918686 2.502967 1.499385 2.574738 4.003926 13 H 3.692335 3.215970 2.130130 3.308588 4.750254 14 H 3.701661 3.214903 2.123466 3.322685 4.764049 15 C 4.755952 4.737839 4.219413 4.253189 5.556956 16 H 5.756865 5.738939 5.245265 5.277342 6.487286 17 H 4.867816 4.851584 4.132245 4.164758 5.785143 18 O 4.423891 4.000653 3.423489 4.313284 5.226676 19 O 4.012663 4.399221 4.273740 3.449695 4.644281 20 C 3.478642 3.162041 3.063837 3.664779 4.103306 21 H 3.611691 2.946379 2.943149 4.135332 4.140145 22 C 3.177606 3.453281 3.627217 3.092229 3.676843 23 H 2.952146 3.581449 4.096429 2.958010 3.158905 6 7 8 9 10 6 H 0.000000 7 H 2.495987 0.000000 8 H 4.301813 5.018583 0.000000 9 C 4.004157 3.541136 2.190433 0.000000 10 H 4.740748 4.194671 2.500891 1.113562 0.000000 11 H 4.773865 4.215748 2.500093 1.109702 1.772418 12 C 3.501374 2.190437 3.541018 1.542623 2.181644 13 H 4.131525 2.509043 4.196345 2.177805 2.895661 14 H 4.129211 2.491513 4.213947 2.180982 2.281067 15 C 5.526906 4.676784 4.734826 3.571317 2.766972 16 H 6.456069 5.616235 5.673745 4.644053 3.770936 17 H 5.759221 4.596374 4.651411 3.146414 2.307996 18 O 4.616152 3.645971 5.049039 3.751092 3.335564 19 O 5.193107 4.991591 3.702681 3.220361 2.389073 20 C 3.644071 3.478302 4.390499 3.613435 3.397140 21 H 3.130764 3.117141 4.965625 4.204318 4.214813 22 C 4.066773 4.335439 3.532644 3.304561 2.900721 23 H 4.101419 4.914077 3.161092 3.613673 3.318996 11 12 13 14 15 11 H 0.000000 12 C 2.177388 0.000000 13 H 2.275651 1.109936 0.000000 14 H 2.877099 1.113133 1.772368 0.000000 15 C 4.434538 3.565494 4.442642 2.767187 0.000000 16 H 5.468546 4.640344 5.480254 3.774412 1.098197 17 H 3.816907 3.137143 3.824793 2.290418 1.096936 18 O 4.739759 3.230951 4.146972 2.418995 1.457109 19 O 4.127281 3.732807 4.730700 3.327276 1.457196 20 C 4.713289 3.310696 4.375795 2.930664 2.290045 21 H 5.291269 3.631588 4.622309 3.362322 3.261498 22 C 4.367985 3.601661 4.704311 3.405189 2.290199 23 H 4.606803 4.185058 5.271052 4.216622 3.261730 16 17 18 19 20 16 H 0.000000 17 H 1.863110 0.000000 18 O 2.083601 2.083978 0.000000 19 O 2.083558 2.084196 2.332019 0.000000 20 C 2.965152 3.030158 1.406393 2.261233 0.000000 21 H 3.868832 3.935824 2.068706 3.322652 1.068076 22 C 2.965444 3.030177 2.261338 1.406453 1.344494 23 H 3.869713 3.935477 3.322745 2.068849 2.244678 21 22 23 21 H 0.000000 22 C 2.244633 0.000000 23 H 2.898984 1.068098 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): 1.7570945 0.8960201 0.8617656 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 369.9620176740 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000478 0.000001 0.000212 Rot= 1.000000 -0.000003 -0.000035 0.000002 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) = -0.559751135145E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=1.19D-02 Max=1.20D-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=4.11D-04 Max=5.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.79D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.63D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=2.70D-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 0.000999468 0.000004594 0.000292202 2 6 0.001021992 0.000005958 0.000307566 3 6 0.001245740 0.000010831 0.000429433 4 6 0.001183808 0.000001338 0.000394590 5 1 0.000083735 0.000000785 0.000024172 6 1 0.000086017 0.000000158 0.000025637 7 1 0.000130457 -0.000002655 0.000050270 8 1 0.000121487 0.000003080 0.000045991 9 6 0.000902629 0.000005797 0.000219344 10 1 0.000076624 0.000011682 -0.000014467 11 1 0.000043449 -0.000004844 0.000026916 12 6 0.000965240 0.000009503 0.000260760 13 1 0.000056022 -0.000002538 0.000031707 14 1 0.000082838 0.000000035 -0.000004793 15 6 -0.000878112 -0.000011366 -0.000071476 16 1 -0.000074075 -0.000004801 0.000053105 17 1 -0.000017969 0.000002667 -0.000031092 18 8 -0.001723501 -0.000001681 -0.000626304 19 8 -0.001684493 -0.000007906 -0.000579868 20 6 -0.001212749 -0.000008709 -0.000389844 21 1 -0.000100794 -0.000001035 -0.000032898 22 6 -0.001206851 -0.000010006 -0.000379087 23 1 -0.000100963 -0.000000887 -0.000031864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723501 RMS 0.000511032 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002643642 at pt 47 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.47775 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149609 -0.668096 -0.681649 2 6 0 2.109264 0.791792 -0.619774 3 6 0 1.515234 1.422216 0.404859 4 6 0 1.587310 -1.414893 0.280787 5 1 0 2.660886 -1.110691 -1.533051 6 1 0 2.587524 1.332342 -1.432920 7 1 0 1.477499 2.508838 0.467945 8 1 0 1.610030 -2.503353 0.251484 9 6 0 0.874535 -0.834997 1.465457 10 1 0 -0.170226 -1.220303 1.453473 11 1 0 1.334432 -1.240322 2.390421 12 6 0 0.850157 0.705561 1.541585 13 1 0 1.323021 1.033475 2.490665 14 1 0 -0.205472 1.055026 1.593267 15 6 0 -2.458963 -0.050691 0.395227 16 1 0 -3.532221 -0.059115 0.162902 17 1 0 -2.194092 -0.093087 1.458896 18 8 0 -1.872223 1.152326 -0.180691 19 8 0 -1.831781 -1.177145 -0.283885 20 6 0 -1.018689 0.718376 -1.210665 21 1 0 -0.545374 1.527391 -1.722797 22 6 0 -0.994941 -0.624592 -1.269917 23 1 0 -0.493120 -1.368260 -1.849563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 C 2.439742 1.341708 0.000000 4 C 1.341704 2.439858 2.840736 0.000000 5 H 1.087281 2.181240 3.388752 2.129581 0.000000 6 H 2.181268 1.087259 2.129628 3.388882 2.446185 7 H 3.444737 2.128499 1.089105 3.929727 4.301789 8 H 2.128392 3.444751 3.929708 1.089091 2.495671 9 C 2.502746 2.918765 2.574951 1.499257 3.501159 10 H 3.200830 3.680076 3.305038 2.121789 4.116618 11 H 3.229485 3.713641 3.326297 2.131895 4.143660 12 C 2.918609 2.502851 1.499356 2.574749 4.003861 13 H 3.693531 3.217362 2.130411 3.308764 4.751592 14 H 3.700108 3.213230 2.123198 3.322224 4.762374 15 C 4.772818 4.754861 4.238371 4.271588 5.572676 16 H 5.776446 5.758731 5.265898 5.297323 6.506662 17 H 4.876506 4.860324 4.143215 4.175417 5.792934 18 O 4.442976 4.021818 3.448271 4.332660 5.243969 19 O 4.033462 4.418299 4.293431 3.473551 4.663571 20 C 3.498611 3.184122 3.086434 3.683273 4.121735 21 H 3.628648 2.967300 2.963796 4.149666 4.156391 22 C 3.199398 3.473460 3.646269 3.114045 3.697379 23 H 2.972923 3.598696 4.111285 2.978045 3.180295 6 7 8 9 10 6 H 0.000000 7 H 2.495914 0.000000 8 H 4.301775 5.018613 0.000000 9 C 4.004033 3.541162 2.190456 0.000000 10 H 4.738401 4.194372 2.502061 1.113611 0.000000 11 H 4.775644 4.215754 2.499250 1.109663 1.772645 12 C 3.501283 2.190450 3.541030 1.542630 2.181260 13 H 4.133136 2.508377 4.195886 2.177930 2.895699 14 H 4.127413 2.492451 4.214083 2.180582 2.279892 15 C 5.542737 4.695978 4.753201 3.587859 2.779602 16 H 6.475653 5.637795 5.694286 4.660273 3.783773 17 H 5.767001 4.607882 4.662464 3.157046 2.316609 18 O 4.635713 3.671716 5.067233 3.768811 3.346140 19 O 5.210380 5.010294 3.727132 3.240587 2.404379 20 C 3.664850 3.500635 4.407673 3.627519 3.402352 21 H 3.152320 3.139204 4.979001 4.214497 4.216544 22 C 4.085366 4.353333 3.553910 3.319862 2.907211 23 H 4.117913 4.928091 3.182149 3.625494 3.322077 11 12 13 14 15 11 H 0.000000 12 C 2.177500 0.000000 13 H 2.276034 1.109902 0.000000 14 H 2.876696 1.113171 1.772592 0.000000 15 C 4.448130 3.582782 4.457542 2.781390 0.000000 16 H 5.481004 4.657331 5.494144 3.788735 1.098148 17 H 3.825489 3.148353 3.834550 2.300179 1.096971 18 O 4.755840 3.252259 4.166516 2.436073 1.457119 19 O 4.144973 3.750961 4.747393 3.339336 1.457205 20 C 4.726679 3.326805 4.391212 2.938825 2.290141 21 H 5.302119 3.644050 4.635528 3.366740 3.261624 22 C 4.382143 3.616384 4.718486 3.412066 2.290289 23 H 4.618850 4.195833 5.282451 4.219969 3.261842 16 17 18 19 20 16 H 0.000000 17 H 1.863154 0.000000 18 O 2.083564 2.083961 0.000000 19 O 2.083533 2.084163 2.332106 0.000000 20 C 2.968000 3.027639 1.406301 2.261203 0.000000 21 H 3.872224 3.932860 2.068646 3.322623 1.068088 22 C 2.968253 3.027685 2.261299 1.406369 1.344484 23 H 3.872986 3.932591 3.322712 2.068789 2.244653 21 22 23 21 H 0.000000 22 C 2.244603 0.000000 23 H 2.898896 1.068110 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): 1.7563628 0.8875148 0.8540592 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 369.4225526370 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000475 0.000001 0.000195 Rot= 1.000000 -0.000003 -0.000029 0.000002 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) = -0.562684692348E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.19D-02 Max=1.20D-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=4.09D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.56D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.62D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.60D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 0.000956169 0.000005794 0.000271488 2 6 0.000971077 0.000005349 0.000281240 3 6 0.001076314 0.000009966 0.000339252 4 6 0.001027886 0.000002243 0.000312160 5 1 0.000083610 0.000000740 0.000024620 6 1 0.000084583 0.000000226 0.000025197 7 1 0.000107748 -0.000001347 0.000038005 8 1 0.000101120 0.000002010 0.000034821 9 6 0.000782049 0.000006013 0.000157187 10 1 0.000066707 0.000010021 -0.000013771 11 1 0.000038576 -0.000004147 0.000020100 12 6 0.000843449 0.000008717 0.000197276 13 1 0.000051848 -0.000002637 0.000024321 14 1 0.000072712 0.000000936 -0.000003208 15 6 -0.000837005 -0.000009119 -0.000086532 16 1 -0.000069892 -0.000003799 0.000038509 17 1 -0.000027138 0.000002214 -0.000027157 18 8 -0.001546970 -0.000003024 -0.000526955 19 8 -0.001514734 -0.000007542 -0.000486349 20 6 -0.001050753 -0.000009399 -0.000292331 21 1 -0.000086243 -0.000001094 -0.000023622 22 6 -0.001045016 -0.000011089 -0.000281878 23 1 -0.000086096 -0.000001032 -0.000022373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546970 RMS 0.000453243 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 = 0.002420426 at pt 47 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.73561 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160130 -0.668036 -0.678691 2 6 0 2.119910 0.791856 -0.616735 3 6 0 1.526565 1.422307 0.408222 4 6 0 1.598170 -1.414844 0.283880 5 1 0 2.672079 -1.110606 -1.529721 6 1 0 2.598763 1.332389 -1.429565 7 1 0 1.490742 2.508925 0.472367 8 1 0 1.622535 -2.503287 0.255532 9 6 0 0.882734 -0.834907 1.466897 10 1 0 -0.162447 -1.219050 1.451368 11 1 0 1.339430 -1.240960 2.393094 12 6 0 0.859044 0.705645 1.543479 13 1 0 1.329806 1.033135 2.493725 14 1 0 -0.196720 1.055143 1.592618 15 6 0 -2.468176 -0.050785 0.394174 16 1 0 -3.542489 -0.059591 0.167005 17 1 0 -2.198088 -0.092868 1.456571 18 8 0 -1.884602 1.152325 -0.184785 19 8 0 -1.843910 -1.177230 -0.287654 20 6 0 -1.029732 0.718255 -1.213485 21 1 0 -0.555897 1.527203 -1.725268 22 6 0 -1.005921 -0.624709 -1.272618 23 1 0 -0.503628 -1.368382 -1.851873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439738 1.341665 0.000000 4 C 1.341664 2.439845 2.840778 0.000000 5 H 1.087296 2.181237 3.388728 2.129551 0.000000 6 H 2.181264 1.087276 2.129590 3.388859 2.446146 7 H 3.444720 2.128455 1.089098 3.929763 4.301735 8 H 2.128361 3.444734 3.929735 1.089084 2.495642 9 C 2.502625 2.918644 2.574942 1.499235 3.501069 10 H 3.199239 3.678308 3.304192 2.121589 4.114996 11 H 3.230735 3.714910 3.326819 2.132128 4.145048 12 C 2.918538 2.502746 1.499332 2.574757 4.003801 13 H 3.694272 3.218298 2.130609 3.308782 4.752415 14 H 3.699044 3.212061 2.123043 3.321937 4.761248 15 C 4.790955 4.773103 4.257717 4.290454 5.589885 16 H 5.797004 5.779443 5.286729 5.317588 6.527202 17 H 4.887149 4.870979 4.155458 4.187411 5.802781 18 O 4.462904 4.043839 3.472838 4.351977 5.262419 19 O 4.055184 4.438182 4.312996 3.497289 4.684157 20 C 3.518953 3.206520 3.108099 3.701093 4.141032 21 H 3.645710 2.988231 2.983192 4.163211 4.173261 22 C 3.221568 3.493946 3.664558 3.135010 3.718855 23 H 2.993734 3.615957 4.125247 2.996858 3.202397 6 7 8 9 10 6 H 0.000000 7 H 2.495855 0.000000 8 H 4.301741 5.018631 0.000000 9 C 4.003925 3.541183 2.190480 0.000000 10 H 4.736444 4.193957 2.503089 1.113648 0.000000 11 H 4.777108 4.215889 2.498558 1.109636 1.772840 12 C 3.501202 2.190466 3.541041 1.542637 2.180913 13 H 4.134249 2.507937 4.195412 2.178034 2.895801 14 H 4.126158 2.493185 4.214251 2.180210 2.278833 15 C 5.559952 4.715003 4.771573 3.604745 2.792649 16 H 6.496277 5.658968 5.714627 4.676904 3.797185 17 H 5.776757 4.620113 4.674375 3.168943 2.326402 18 O 4.656444 3.696641 5.085016 3.786198 3.356521 19 O 5.228718 5.028446 3.750963 3.260402 2.419352 20 C 3.686439 3.521560 4.423897 3.640644 3.406873 21 H 3.174473 3.159447 4.991391 4.223641 4.217550 22 C 4.104706 4.370121 3.573944 3.334088 2.912867 23 H 4.134893 4.940962 3.201521 3.636046 3.324171 11 12 13 14 15 11 H 0.000000 12 C 2.177588 0.000000 13 H 2.276340 1.109881 0.000000 14 H 2.876214 1.113194 1.772783 0.000000 15 C 4.462069 3.600483 4.472993 2.796222 0.000000 16 H 5.494018 4.674800 5.508805 3.803836 1.098103 17 H 3.835261 3.160891 3.845726 2.311258 1.096999 18 O 4.771546 3.273226 4.185814 2.453069 1.457128 19 O 4.162226 3.768849 4.763849 3.351440 1.457215 20 C 4.739079 3.341928 4.405676 2.946459 2.290221 21 H 5.311864 3.655369 4.647568 3.370492 3.261731 22 C 4.395211 3.630198 4.731745 3.418521 2.290366 23 H 4.629563 4.205577 5.292730 4.222817 3.261938 16 17 18 19 20 16 H 0.000000 17 H 1.863196 0.000000 18 O 2.083526 2.083945 0.000000 19 O 2.083507 2.084132 2.332180 0.000000 20 C 2.970647 3.025256 1.406216 2.261175 0.000000 21 H 3.875350 3.930079 2.068594 3.322599 1.068100 22 C 2.970867 3.025325 2.261263 1.406293 1.344477 23 H 3.876013 3.929877 3.322685 2.068738 2.244634 21 22 23 21 H 0.000000 22 C 2.244580 0.000000 23 H 2.898822 1.068121 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): 1.7560922 0.8790938 0.8463143 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 368.8898067543 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000468 0.000002 0.000174 Rot= 1.000000 -0.000003 -0.000021 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) = -0.565282785255E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.19D-02 Max=1.20D-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=4.08D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.45D-08 Max=7.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.64D-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 0.000907997 0.000006228 0.000249756 2 6 0.000915803 0.000005144 0.000254494 3 6 0.000934195 0.000009139 0.000265091 4 6 0.000897957 0.000003061 0.000244972 5 1 0.000082351 0.000000728 0.000024676 6 1 0.000082124 0.000000245 0.000024415 7 1 0.000089817 -0.000000511 0.000028492 8 1 0.000085279 0.000001375 0.000026343 9 6 0.000669372 0.000005942 0.000099907 10 1 0.000057557 0.000008860 -0.000015070 11 1 0.000032191 -0.000003631 0.000014244 12 6 0.000730159 0.000008039 0.000139451 13 1 0.000046274 -0.000002789 0.000018112 14 1 0.000063306 0.000001654 -0.000003551 15 6 -0.000797416 -0.000007161 -0.000098666 16 1 -0.000066434 -0.000002943 0.000025438 17 1 -0.000035027 0.000001808 -0.000022965 18 8 -0.001383447 -0.000003981 -0.000437269 19 8 -0.001356315 -0.000007229 -0.000401020 20 6 -0.000907481 -0.000009853 -0.000208624 21 1 -0.000073326 -0.000001164 -0.000015565 22 6 -0.000901957 -0.000011847 -0.000198478 23 1 -0.000072979 -0.000001115 -0.000014184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383447 RMS 0.000401860 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002146362 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 7.99346 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171363 -0.667966 -0.675630 2 6 0 2.131195 0.791928 -0.613641 3 6 0 1.537686 1.422404 0.411157 4 6 0 1.608909 -1.414784 0.286595 5 1 0 2.684458 -1.110515 -1.526001 6 1 0 2.611013 1.332446 -1.425934 7 1 0 1.503264 2.509016 0.476072 8 1 0 1.634523 -2.503211 0.258976 9 6 0 0.890601 -0.834809 1.467828 10 1 0 -0.154981 -1.217782 1.448714 11 1 0 1.344014 -1.241612 2.395285 12 6 0 0.867681 0.705736 1.544918 13 1 0 1.336523 1.032717 2.496276 14 1 0 -0.188157 1.055360 1.591749 15 6 0 -2.478073 -0.050866 0.392854 16 1 0 -3.553211 -0.060003 0.169845 17 1 0 -2.203765 -0.092661 1.454203 18 8 0 -1.897080 1.152308 -0.188584 19 8 0 -1.856148 -1.177317 -0.291124 20 6 0 -1.040469 0.718114 -1.215679 21 1 0 -0.565941 1.526993 -1.726955 22 6 0 -1.016588 -0.624849 -1.274683 23 1 0 -0.513625 -1.368538 -1.853359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439734 1.341628 0.000000 4 C 1.341629 2.439834 2.840815 0.000000 5 H 1.087312 2.181236 3.388709 2.129528 0.000000 6 H 2.181261 1.087292 2.129560 3.388841 2.446113 7 H 3.444704 2.128418 1.089093 3.929793 4.301688 8 H 2.128335 3.444719 3.929757 1.089078 2.495618 9 C 2.502519 2.918538 2.574934 1.499216 3.500992 10 H 3.197970 3.676798 3.303366 2.121471 4.113739 11 H 3.231732 3.715989 3.327350 2.132307 4.146138 12 C 2.918472 2.502654 1.499312 2.574763 4.003747 13 H 3.694627 3.218862 2.130738 3.308648 4.752798 14 H 3.698405 3.211314 2.122982 3.321820 4.760598 15 C 4.810377 4.792566 4.277520 4.309870 5.608617 16 H 5.818522 5.801045 5.307824 5.338216 6.548892 17 H 4.899889 4.883683 4.169152 4.200929 5.814840 18 O 4.483619 4.066639 3.497178 4.371237 5.282001 19 O 4.077760 4.458795 4.332419 3.520905 4.706005 20 C 3.539596 3.229141 3.128818 3.718237 4.161161 21 H 3.662781 3.009041 3.001284 4.175932 4.190695 22 C 3.244034 3.514651 3.682067 3.155126 3.741226 23 H 3.014466 3.633124 4.138268 3.014413 3.225132 6 7 8 9 10 6 H 0.000000 7 H 2.495806 0.000000 8 H 4.301712 5.018643 0.000000 9 C 4.003832 3.541200 2.190504 0.000000 10 H 4.734764 4.193427 2.504022 1.113676 0.000000 11 H 4.778365 4.216153 2.497967 1.109617 1.773006 12 C 3.501133 2.190483 3.541050 1.542643 2.180599 13 H 4.134960 2.507685 4.194890 2.178121 2.895983 14 H 4.125353 2.493743 4.214484 2.179866 2.277879 15 C 5.578561 4.734022 4.790132 3.621891 2.805938 16 H 6.517906 5.679928 5.734963 4.693884 3.811027 17 H 5.788628 4.633307 4.687406 3.182149 2.337401 18 O 4.678289 3.720856 5.102485 3.803091 3.366449 19 O 5.248070 5.046116 3.774307 3.279612 2.433648 20 C 3.708764 3.541176 4.439271 3.652644 3.410392 21 H 3.197108 3.177941 5.002850 4.231579 4.217529 22 C 4.124727 4.385876 3.592874 3.347061 2.917332 23 H 4.152273 4.952728 3.219314 3.645133 3.324911 11 12 13 14 15 11 H 0.000000 12 C 2.177655 0.000000 13 H 2.276583 1.109870 0.000000 14 H 2.875639 1.113204 1.772945 0.000000 15 C 4.476154 3.618531 4.488840 2.811547 0.000000 16 H 5.507413 4.692704 5.524113 3.819612 1.098062 17 H 3.846097 3.174815 3.858243 2.323693 1.097020 18 O 4.786640 3.293685 4.204637 2.469697 1.457138 19 O 4.178752 3.786315 4.779854 3.363369 1.457226 20 C 4.750300 3.355903 4.419013 2.953273 2.290287 21 H 5.320335 3.665363 4.658257 3.373270 3.261822 22 C 4.406984 3.642949 4.743922 3.424300 2.290431 23 H 4.638740 4.214132 5.301736 4.224923 3.262022 16 17 18 19 20 16 H 0.000000 17 H 1.863235 0.000000 18 O 2.083493 2.083928 0.000000 19 O 2.083484 2.084103 2.332240 0.000000 20 C 2.973049 3.023059 1.406140 2.261149 0.000000 21 H 3.878169 3.927533 2.068551 3.322580 1.068113 22 C 2.973243 3.023149 2.261230 1.406225 1.344471 23 H 3.878750 3.927391 3.322662 2.068698 2.244620 21 22 23 21 H 0.000000 22 C 2.244562 0.000000 23 H 2.898761 1.068134 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): 1.7563122 0.8707845 0.8385554 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 368.3660620861 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000455 0.000002 0.000149 Rot= 1.000000 -0.000004 -0.000012 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) = -0.567586046987E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=1.19D-02 Max=1.21D-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=4.06D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.29D-08 Max=7.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.55D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.62D-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 0.000857288 0.000006059 0.000228177 2 6 0.000858389 0.000005214 0.000228414 3 6 0.000814525 0.000008185 0.000204047 4 6 0.000789358 0.000003930 0.000190349 5 1 0.000080241 0.000000758 0.000024533 6 1 0.000078911 0.000000223 0.000023436 7 1 0.000075610 -0.000000040 0.000021117 8 1 0.000072965 0.000001041 0.000019957 9 6 0.000565695 0.000005595 0.000047959 10 1 0.000049301 0.000008111 -0.000017649 11 1 0.000024972 -0.000003243 0.000009138 12 6 0.000626366 0.000007412 0.000087617 13 1 0.000039996 -0.000002969 0.000012892 14 1 0.000054697 0.000002207 -0.000005124 15 6 -0.000758730 -0.000005457 -0.000107792 16 1 -0.000063378 -0.000002226 0.000014106 17 1 -0.000041482 0.000001462 -0.000018851 18 8 -0.001234071 -0.000004562 -0.000357904 19 8 -0.001210728 -0.000006914 -0.000324848 20 6 -0.000780957 -0.000010097 -0.000136861 21 1 -0.000061898 -0.000001246 -0.000008572 22 6 -0.000775643 -0.000012308 -0.000127033 23 1 -0.000061427 -0.000001133 -0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234071 RMS 0.000356461 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001873469 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 8.25130 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183281 -0.667887 -0.672493 2 6 0 2.143077 0.792009 -0.610527 3 6 0 1.548625 1.422507 0.413670 4 6 0 1.619570 -1.414715 0.288947 5 1 0 2.698013 -1.110418 -1.521903 6 1 0 2.624229 1.332514 -1.422060 7 1 0 1.515197 2.509112 0.479128 8 1 0 1.646161 -2.503127 0.261907 9 6 0 0.898036 -0.834704 1.468174 10 1 0 -0.147935 -1.216475 1.445248 11 1 0 1.347917 -1.242306 2.396984 12 6 0 0.875985 0.705831 1.545843 13 1 0 1.342975 1.032211 2.498315 14 1 0 -0.179875 1.055685 1.590467 15 6 0 -2.488666 -0.050934 0.391265 16 1 0 -3.564398 -0.060350 0.171328 17 1 0 -2.211221 -0.092465 1.451824 18 8 0 -1.909612 1.152277 -0.192053 19 8 0 -1.868445 -1.177405 -0.294251 20 6 0 -1.050847 0.717953 -1.217199 21 1 0 -0.575426 1.526760 -1.727788 22 6 0 -1.026892 -0.625011 -1.276063 23 1 0 -0.523037 -1.368728 -1.853950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461763 0.000000 3 C 2.439730 1.341596 0.000000 4 C 1.341599 2.439824 2.840848 0.000000 5 H 1.087327 2.181235 3.388693 2.129510 0.000000 6 H 2.181259 1.087308 2.129536 3.388827 2.446084 7 H 3.444690 2.128385 1.089088 3.929819 4.301647 8 H 2.128311 3.444704 3.929777 1.089073 2.495598 9 C 2.502426 2.918444 2.574926 1.499200 3.500927 10 H 3.196927 3.675453 3.302529 2.121416 4.112743 11 H 3.232565 3.716966 3.327919 2.132449 4.147026 12 C 2.918414 2.502575 1.499295 2.574766 4.003700 13 H 3.694654 3.219123 2.130814 3.308361 4.752803 14 H 3.698133 3.210919 2.122999 3.321871 4.760366 15 C 4.831077 4.813231 4.297820 4.329893 5.628886 16 H 5.840972 5.823494 5.329222 5.359260 6.571717 17 H 4.914822 4.898520 4.184417 4.216110 5.829224 18 O 4.505063 4.090135 3.521268 4.390437 5.302688 19 O 4.101117 4.480059 4.351674 3.544388 4.729075 20 C 3.560456 3.251875 3.148553 3.734686 4.182073 21 H 3.679754 3.029586 3.017996 4.187781 4.208622 22 C 3.266702 3.535475 3.698758 3.174374 3.764435 23 H 3.034992 3.650075 4.150287 3.030658 3.248406 6 7 8 9 10 6 H 0.000000 7 H 2.495766 0.000000 8 H 4.301686 5.018653 0.000000 9 C 4.003751 3.541215 2.190527 0.000000 10 H 4.733254 4.192779 2.504906 1.113701 0.000000 11 H 4.779515 4.216549 2.497433 1.109604 1.773144 12 C 3.501076 2.190501 3.541056 1.542649 2.180319 13 H 4.135351 2.507591 4.194289 2.178195 2.896265 14 H 4.124918 2.494152 4.214810 2.179544 2.277020 15 C 5.598551 4.753155 4.809031 3.639200 2.819289 16 H 6.540494 5.700804 5.755458 4.711130 3.825144 17 H 5.802702 4.647637 4.701765 3.196664 2.349594 18 O 4.701183 3.744437 5.119725 3.819336 3.375685 19 O 5.268374 5.063355 3.797276 3.298030 2.446945 20 C 3.731734 3.559545 4.453871 3.663347 3.412608 21 H 3.220092 3.194714 5.013415 4.238133 4.216189 22 C 4.145347 4.400641 3.610801 3.358593 2.920262 23 H 4.169955 4.963396 3.235604 3.652552 3.323943 11 12 13 14 15 11 H 0.000000 12 C 2.177705 0.000000 13 H 2.276778 1.109868 0.000000 14 H 2.874957 1.113206 1.773080 0.000000 15 C 4.490172 3.636842 4.504924 2.827226 0.000000 16 H 5.520997 4.710979 5.539935 3.835946 1.098026 17 H 3.857840 3.190134 3.871996 2.337485 1.097035 18 O 4.800900 3.313480 4.222774 2.485699 1.457148 19 O 4.194275 3.803212 4.795211 3.374925 1.457238 20 C 4.760147 3.368565 4.431048 2.958993 2.290343 21 H 5.327355 3.673850 4.667418 3.374787 3.261900 22 C 4.417244 3.654481 4.754848 3.429164 2.290487 23 H 4.646170 4.221333 5.309305 4.226056 3.262097 16 17 18 19 20 16 H 0.000000 17 H 1.863274 0.000000 18 O 2.083465 2.083910 0.000000 19 O 2.083467 2.084075 2.332286 0.000000 20 C 2.975181 3.021081 1.406072 2.261124 0.000000 21 H 3.880659 3.925257 2.068519 3.322565 1.068127 22 C 2.975352 3.021193 2.261200 1.406167 1.344467 23 H 3.881171 3.925170 3.322644 2.068669 2.244610 21 22 23 21 H 0.000000 22 C 2.244548 0.000000 23 H 2.898710 1.068148 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): 1.7570530 0.8626165 0.8308095 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 367.8537957256 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000438 0.000003 0.000121 Rot= 1.000000 -0.000004 -0.000001 0.000004 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) = -0.569631634726E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.21D-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=4.05D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.13D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.53D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 0.000806084 0.000005423 0.000207735 2 6 0.000800780 0.000005474 0.000203819 3 6 0.000713009 0.000007004 0.000153602 4 6 0.000697984 0.000004884 0.000145936 5 1 0.000077541 0.000000833 0.000024351 6 1 0.000075195 0.000000162 0.000022398 7 1 0.000064231 0.000000185 0.000015363 8 1 0.000063314 0.000000912 0.000015160 9 6 0.000471662 0.000004953 0.000001602 10 1 0.000042051 0.000007702 -0.000020912 11 1 0.000017465 -0.000002924 0.000004580 12 6 0.000532649 0.000006770 0.000041911 13 1 0.000033561 -0.000003168 0.000008484 14 1 0.000046939 0.000002625 -0.000007333 15 6 -0.000720459 -0.000003966 -0.000113942 16 1 -0.000060410 -0.000001634 0.000004620 17 1 -0.000046458 0.000001183 -0.000015127 18 8 -0.001099334 -0.000004841 -0.000288969 19 8 -0.001078733 -0.000006494 -0.000258216 20 6 -0.000669548 -0.000010146 -0.000075555 21 1 -0.000051839 -0.000001348 -0.000002511 22 6 -0.000664392 -0.000012504 -0.000066005 23 1 -0.000051292 -0.000001086 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099334 RMS 0.000316633 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001737395 at pt 36 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 8.50914 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195851 -0.667799 -0.669298 2 6 0 2.155505 0.792097 -0.607421 3 6 0 1.559390 1.422614 0.415761 4 6 0 1.630183 -1.414636 0.290949 5 1 0 2.712732 -1.110313 -1.517431 6 1 0 2.638357 1.332591 -1.417972 7 1 0 1.526626 2.509214 0.481580 8 1 0 1.657581 -2.503036 0.264395 9 6 0 0.904944 -0.834592 1.467866 10 1 0 -0.141410 -1.215105 1.440741 11 1 0 1.350896 -1.243065 2.398176 12 6 0 0.883876 0.705929 1.546198 13 1 0 1.348994 1.031602 2.499832 14 1 0 -0.171957 1.056124 1.588614 15 6 0 -2.499948 -0.050988 0.389413 16 1 0 -3.576040 -0.060630 0.171406 17 1 0 -2.220493 -0.092277 1.449463 18 8 0 -1.922157 1.152234 -0.195163 19 8 0 -1.880753 -1.177494 -0.297002 20 6 0 -1.060811 0.717772 -1.218001 21 1 0 -0.584273 1.526505 -1.727699 22 6 0 -1.036773 -0.625194 -1.276712 23 1 0 -0.531781 -1.368951 -1.853582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461764 0.000000 3 C 2.439727 1.341569 0.000000 4 C 1.341574 2.439816 2.840877 0.000000 5 H 1.087342 2.181234 3.388680 2.129498 0.000000 6 H 2.181258 1.087324 2.129519 3.388818 2.446060 7 H 3.444676 2.128357 1.089084 3.929843 4.301612 8 H 2.128289 3.444691 3.929795 1.089069 2.495581 9 C 2.502345 2.918361 2.574918 1.499185 3.500873 10 H 3.196029 3.674186 3.301647 2.121409 4.111920 11 H 3.233307 3.717915 3.328556 2.132567 4.147794 12 C 2.918361 2.502507 1.499282 2.574766 4.003657 13 H 3.694390 3.219137 2.130847 3.307917 4.752472 14 H 3.698188 3.210819 2.123079 3.322093 4.760504 15 C 4.853026 4.835051 4.318614 4.350542 5.650687 16 H 5.864313 5.846736 5.350922 5.380742 6.595654 17 H 4.931985 4.915511 4.201304 4.233025 5.845987 18 O 4.527176 4.114241 3.545068 4.409563 5.324444 19 O 4.125178 4.501891 4.370718 3.567715 4.753321 20 C 3.581443 3.274602 3.167244 3.750406 4.203710 21 H 3.696522 3.049715 3.033234 4.198698 4.226969 22 C 3.289472 3.556304 3.714572 3.192716 3.788413 23 H 3.055180 3.666681 4.161220 3.045520 3.272118 6 7 8 9 10 6 H 0.000000 7 H 2.495733 0.000000 8 H 4.301665 5.018662 0.000000 9 C 4.003681 3.541226 2.190551 0.000000 10 H 4.731818 4.192003 2.505778 1.113725 0.000000 11 H 4.780643 4.217086 2.496918 1.109595 1.773258 12 C 3.501030 2.190519 3.541059 1.542655 2.180070 13 H 4.135485 2.507635 4.193575 2.178259 2.896666 14 H 4.124786 2.494430 4.215256 2.179243 2.276243 15 C 5.619885 4.772466 4.828377 3.656554 2.832519 16 H 6.563986 5.721670 5.776226 4.728535 3.839363 17 H 5.819008 4.663202 4.717585 3.212433 2.362923 18 O 4.725048 3.767424 5.136800 3.834793 3.384011 19 O 5.289561 5.080180 3.819952 3.315485 2.458958 20 C 3.755241 3.576684 4.467747 3.672588 3.413242 21 H 3.243282 3.209755 5.023102 4.243133 4.213260 22 C 4.166468 4.414421 3.627788 3.368504 2.921338 23 H 4.187823 4.972945 3.250428 3.658105 3.320936 11 12 13 14 15 11 H 0.000000 12 C 2.177740 0.000000 13 H 2.276938 1.109871 0.000000 14 H 2.874151 1.113203 1.773192 0.000000 15 C 4.503907 3.655318 4.521087 2.843119 0.000000 16 H 5.534560 4.729537 5.556122 3.852713 1.097995 17 H 3.870296 3.206805 3.886852 2.352591 1.097045 18 O 4.814119 3.332469 4.240045 2.500860 1.457159 19 O 4.208543 3.819403 4.809745 3.385938 1.457252 20 C 4.768432 3.379755 4.441613 2.963382 2.290390 21 H 5.332752 3.680654 4.674877 3.374789 3.261971 22 C 4.425780 3.664642 4.764361 3.432904 2.290538 23 H 4.651641 4.227023 5.315278 4.226012 3.262167 16 17 18 19 20 16 H 0.000000 17 H 1.863314 0.000000 18 O 2.083444 2.083892 0.000000 19 O 2.083456 2.084049 2.332320 0.000000 20 C 2.977035 3.019339 1.406012 2.261101 0.000000 21 H 3.882816 3.923268 2.068497 3.322554 1.068142 22 C 2.977188 3.019474 2.261172 1.406118 1.344464 23 H 3.883270 3.923232 3.322630 2.068652 2.244605 21 22 23 21 H 0.000000 22 C 2.244538 0.000000 23 H 2.898666 1.068162 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): 1.7583432 0.8546217 0.8231066 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 367.3556515751 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000418 0.000004 0.000090 Rot= 1.000000 -0.000005 0.000011 0.000004 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) = -0.571453475188E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.21D-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=4.04D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.44D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.98D-08 Max=7.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-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 0.000755983 0.000004422 0.000189127 2 6 0.000744496 0.000005848 0.000181335 3 6 0.000626084 0.000005565 0.000111649 4 6 0.000620444 0.000005945 0.000109835 5 1 0.000074462 0.000000962 0.000024270 6 1 0.000071190 0.000000069 0.000021401 7 1 0.000054952 0.000000242 0.000010812 8 1 0.000055636 0.000000908 0.000011555 9 6 0.000387539 0.000003994 -0.000039112 10 1 0.000035907 0.000007568 -0.000024391 11 1 0.000010060 -0.000002621 0.000000375 12 6 0.000449183 0.000006062 0.000002311 13 1 0.000027382 -0.000003382 0.000004737 14 1 0.000040063 0.000002931 -0.000009721 15 6 -0.000682305 -0.000002647 -0.000117304 16 1 -0.000057268 -0.000001156 -0.000003023 17 1 -0.000050012 0.000000973 -0.000012043 18 8 -0.000979107 -0.000004920 -0.000230134 19 8 -0.000960414 -0.000005863 -0.000200991 20 6 -0.000571913 -0.000010009 -0.000023507 21 1 -0.000043057 -0.000001474 0.000002725 22 6 -0.000566840 -0.000012449 -0.000014195 23 1 -0.000042465 -0.000000969 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979107 RMS 0.000281943 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001949720 at pt 17 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 8.76697 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209037 -0.667705 -0.666060 2 6 0 2.168421 0.792191 -0.604349 3 6 0 1.569967 1.422725 0.417427 4 6 0 1.640759 -1.414551 0.292609 5 1 0 2.728597 -1.110203 -1.512582 6 1 0 2.653332 1.332677 -1.413696 7 1 0 1.537592 2.509319 0.483455 8 1 0 1.668877 -2.502940 0.266501 9 6 0 0.911239 -0.834475 1.466845 10 1 0 -0.135497 -1.213651 1.434999 11 1 0 1.352742 -1.243914 2.398843 12 6 0 0.891286 0.706026 1.545942 13 1 0 1.354450 1.030876 2.500816 14 1 0 -0.164476 1.056683 1.586082 15 6 0 -2.511884 -0.051024 0.387312 16 1 0 -3.588105 -0.060845 0.170084 17 1 0 -2.231554 -0.092091 1.447147 18 8 0 -1.934672 1.152182 -0.197898 19 8 0 -1.893022 -1.177581 -0.299353 20 6 0 -1.070301 0.717575 -1.218046 21 1 0 -0.592403 1.526227 -1.726633 22 6 0 -1.046173 -0.625394 -1.276591 23 1 0 -0.539780 -1.369203 -1.852196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461764 0.000000 3 C 2.439724 1.341546 0.000000 4 C 1.341553 2.439810 2.840903 0.000000 5 H 1.087358 2.181235 3.388669 2.129492 0.000000 6 H 2.181258 1.087339 2.129507 3.388812 2.446038 7 H 3.444664 2.128331 1.089080 3.929864 4.301581 8 H 2.128269 3.444679 3.929810 1.089064 2.495568 9 C 2.502274 2.918287 2.574909 1.499173 3.500829 10 H 3.195207 3.672926 3.300688 2.121439 4.111201 11 H 3.234021 3.718901 3.329289 2.132673 4.148506 12 C 2.918314 2.502449 1.499271 2.574762 4.003619 13 H 3.693859 3.218939 2.130846 3.307305 4.751827 14 H 3.698543 3.210974 2.123213 3.322491 4.760986 15 C 4.876165 4.857948 4.339855 4.371797 5.673984 16 H 5.888487 5.870690 5.372882 5.402643 6.620668 17 H 4.951346 4.934610 4.219781 4.251666 5.865121 18 O 4.549889 4.138860 3.568516 4.428591 5.347229 19 O 4.149860 4.524195 4.389494 3.590847 4.778684 20 C 3.602464 3.297197 3.184811 3.765353 4.226008 21 H 3.712980 3.069280 3.046891 4.208625 4.245659 22 C 3.312240 3.577020 3.729433 3.210102 3.813085 23 H 3.074901 3.682811 4.170980 3.058920 3.296166 6 7 8 9 10 6 H 0.000000 7 H 2.495706 0.000000 8 H 4.301647 5.018670 0.000000 9 C 4.003618 3.541234 2.190574 0.000000 10 H 4.730372 4.191082 2.506675 1.113753 0.000000 11 H 4.781821 4.217777 2.496392 1.109588 1.773349 12 C 3.500994 2.190538 3.541056 1.542659 2.179851 13 H 4.135406 2.507803 4.192718 2.178318 2.897208 14 H 4.124911 2.494589 4.215850 2.178958 2.275540 15 C 5.642492 4.791957 4.848221 3.673820 2.845445 16 H 6.588308 5.742535 5.797326 4.745965 3.853501 17 H 5.837508 4.680011 4.734921 3.229345 2.377288 18 O 4.749792 3.789812 5.153750 3.849335 3.391245 19 O 5.311543 5.096580 3.842381 3.331824 2.469447 20 C 3.779163 3.592570 4.480925 3.680217 3.412058 21 H 3.266525 3.223017 5.031913 4.246428 4.208516 22 C 4.187980 4.427192 3.643872 3.376627 2.920290 23 H 4.205758 4.981332 3.263802 3.661614 3.315613 11 12 13 14 15 11 H 0.000000 12 C 2.177762 0.000000 13 H 2.277076 1.109880 0.000000 14 H 2.873200 1.113196 1.773285 0.000000 15 C 4.517142 3.673841 4.537173 2.859088 0.000000 16 H 5.547881 4.748265 5.572523 3.869774 1.097970 17 H 3.883246 3.224730 3.902653 2.368923 1.097051 18 O 4.826119 3.350532 4.256300 2.515014 1.457172 19 O 4.221332 3.834769 4.823308 3.396273 1.457268 20 C 4.774983 3.389334 4.450563 2.966252 2.290432 21 H 5.336368 3.685622 4.680484 3.373081 3.262038 22 C 4.432400 3.673297 4.772318 3.435355 2.290585 23 H 4.654962 4.231059 5.319511 4.224633 3.262236 16 17 18 19 20 16 H 0.000000 17 H 1.863356 0.000000 18 O 2.083431 2.083873 0.000000 19 O 2.083453 2.084023 2.332343 0.000000 20 C 2.978620 3.017834 1.405960 2.261080 0.000000 21 H 3.884657 3.921562 2.068484 3.322546 1.068160 22 C 2.978758 3.017994 2.261147 1.406078 1.344461 23 H 3.885061 3.921578 3.322620 2.068647 2.244602 21 22 23 21 H 0.000000 22 C 2.244530 0.000000 23 H 2.898628 1.068179 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): 1.7602067 0.8468332 0.8154791 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 366.8743338858 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000395 0.000004 0.000058 Rot= 1.000000 -0.000005 0.000023 0.000005 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) = -0.573082314291E-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=1.21D-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=4.02D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.42D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.83D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.48D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.55D-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 0.000708096 0.000003114 0.000172824 2 6 0.000690546 0.000006292 0.000161337 3 6 0.000550972 0.000003846 0.000076528 4 6 0.000554095 0.000007116 0.000080562 5 1 0.000071152 0.000001156 0.000024391 6 1 0.000067044 -0.000000050 0.000020506 7 1 0.000047221 0.000000187 0.000007142 8 1 0.000049405 0.000000982 0.000008841 9 6 0.000313277 0.000002688 -0.000074266 10 1 0.000030942 0.000007654 -0.000027750 11 1 0.000003020 -0.000002286 -0.000003637 12 6 0.000375832 0.000005242 -0.000031346 13 1 0.000021734 -0.000003611 0.000001536 14 1 0.000034069 0.000003150 -0.000011962 15 6 -0.000644167 -0.000001473 -0.000118193 16 1 -0.000053780 -0.000000777 -0.000008927 17 1 -0.000052274 0.000000832 -0.000009749 18 8 -0.000872721 -0.000004898 -0.000180738 19 8 -0.000855291 -0.000004933 -0.000152662 20 6 -0.000486944 -0.000009680 0.000020232 21 1 -0.000035484 -0.000001623 0.000007210 22 6 -0.000481879 -0.000012148 0.000029309 23 1 -0.000034867 -0.000000780 0.000008810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872721 RMS 0.000251934 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002661709 at pt 13 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 9.02479 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222796 -0.667607 -0.662782 2 6 0 2.181759 0.792289 -0.601331 3 6 0 1.580322 1.422836 0.418659 4 6 0 1.651293 -1.414463 0.293937 5 1 0 2.745580 -1.110087 -1.507346 6 1 0 2.669073 1.332768 -1.409259 7 1 0 1.548091 2.509426 0.484764 8 1 0 1.680110 -2.502840 0.268272 9 6 0 0.916846 -0.834358 1.465068 10 1 0 -0.130269 -1.212096 1.427880 11 1 0 1.353286 -1.244874 2.398968 12 6 0 0.898154 0.706117 1.545046 13 1 0 1.359258 1.030018 2.501253 14 1 0 -0.157490 1.057366 1.582810 15 6 0 -2.524410 -0.051042 0.384989 16 1 0 -3.600540 -0.060997 0.167416 17 1 0 -2.244311 -0.091903 1.444896 18 8 0 -1.947113 1.152125 -0.200249 19 8 0 -1.905203 -1.177664 -0.301294 20 6 0 -1.079265 0.717363 -1.217312 21 1 0 -0.599751 1.525929 -1.724553 22 6 0 -1.055036 -0.625608 -1.275676 23 1 0 -0.546967 -1.369478 -1.849755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439721 1.341528 0.000000 4 C 1.341537 2.439806 2.840925 0.000000 5 H 1.087373 2.181237 3.388661 2.129490 0.000000 6 H 2.181259 1.087354 2.129501 3.388809 2.446020 7 H 3.444652 2.128309 1.089077 3.929882 4.301553 8 H 2.128251 3.444668 3.929822 1.089061 2.495558 9 C 2.502211 2.918218 2.574898 1.499161 3.500792 10 H 3.194410 3.671612 3.299623 2.121496 4.110531 11 H 3.234749 3.719973 3.330142 2.132775 4.149210 12 C 2.918270 2.502400 1.499262 2.574753 4.003584 13 H 3.693067 3.218548 2.130815 3.306511 4.750874 14 H 3.699186 3.211359 2.123395 3.323076 4.761800 15 C 4.900402 4.881810 4.361453 4.393598 5.698711 16 H 5.913413 5.895257 5.395017 5.424908 6.646703 17 H 4.972805 4.955698 4.239742 4.271956 5.886548 18 O 4.573129 4.163885 3.591536 4.447485 5.370985 19 O 4.175070 4.546868 4.407927 3.613730 4.805093 20 C 3.623432 3.319538 3.201171 3.779485 4.248899 21 H 3.729039 3.088147 3.058873 4.217512 4.264622 22 C 3.334904 3.597502 3.743261 3.226483 3.838369 23 H 3.094045 3.698344 4.179483 3.070796 3.320451 6 7 8 9 10 6 H 0.000000 7 H 2.495686 0.000000 8 H 4.301633 5.018676 0.000000 9 C 4.003560 3.541237 2.190599 0.000000 10 H 4.728849 4.189999 2.507624 1.113786 0.000000 11 H 4.783109 4.218637 2.495828 1.109582 1.773421 12 C 3.500966 2.190557 3.541047 1.542663 2.179662 13 H 4.135139 2.508093 4.191686 2.178372 2.897913 14 H 4.125262 2.494633 4.216616 2.178688 2.274907 15 C 5.666262 4.811571 4.868565 3.690853 2.857898 16 H 6.613361 5.763348 5.818765 4.763273 3.867374 17 H 5.858092 4.697987 4.753750 3.247239 2.392550 18 O 4.775303 3.811556 5.170593 3.862857 3.397245 19 O 5.334216 5.112511 3.864578 3.346918 2.478229 20 C 3.803368 3.607153 4.493420 3.686118 3.408878 21 H 3.289671 3.234435 5.039850 4.247906 4.201789 22 C 4.209759 4.438903 3.659070 3.382835 2.916912 23 H 4.223634 4.988501 3.275732 3.662944 3.307764 11 12 13 14 15 11 H 0.000000 12 C 2.177773 0.000000 13 H 2.277198 1.109892 0.000000 14 H 2.872084 1.113188 1.773361 0.000000 15 C 4.529666 3.692285 4.553037 2.875005 0.000000 16 H 5.560736 4.767030 5.588981 3.886987 1.097949 17 H 3.896447 3.243756 3.919223 2.386349 1.097054 18 O 4.836752 3.367570 4.271430 2.528049 1.457185 19 O 4.232456 3.849210 4.835787 3.405835 1.457285 20 C 4.779662 3.397196 4.457788 2.967483 2.290471 21 H 5.338083 3.688644 4.684131 3.369540 3.262103 22 C 4.436949 3.680342 4.778609 3.436413 2.290632 23 H 4.655979 4.233338 5.321893 4.221821 3.262306 16 17 18 19 20 16 H 0.000000 17 H 1.863402 0.000000 18 O 2.083426 2.083852 0.000000 19 O 2.083459 2.083999 2.332357 0.000000 20 C 2.979957 3.016554 1.405914 2.261060 0.000000 21 H 3.886209 3.920124 2.068482 3.322543 1.068179 22 C 2.980082 3.016741 2.261124 1.406048 1.344458 23 H 3.886568 3.920192 3.322614 2.068655 2.244601 21 22 23 21 H 0.000000 22 C 2.244524 0.000000 23 H 2.898593 1.068197 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): 1.7626593 0.8392832 0.8079609 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 366.4124131927 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000371 0.000004 0.000025 Rot= 1.000000 -0.000006 0.000036 0.000005 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) = -0.574545638279E-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=1.21D-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=4.01D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.39D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.68D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.46D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.53D-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 0.000662990 0.000001544 0.000159034 2 6 0.000639449 0.000006773 0.000143947 3 6 0.000485596 0.000001840 0.000046981 4 6 0.000496995 0.000008380 0.000057031 5 1 0.000067704 0.000001419 0.000024771 6 1 0.000062854 -0.000000188 0.000019748 7 1 0.000040659 0.000000057 0.000004129 8 1 0.000044266 0.000001115 0.000006819 9 6 0.000248602 0.000001009 -0.000104038 10 1 0.000027187 0.000007919 -0.000030762 11 1 -0.000003493 -0.000001882 -0.000007572 12 6 0.000312215 0.000004258 -0.000059312 13 1 0.000016771 -0.000003851 -0.000001200 14 1 0.000028928 0.000003301 -0.000013850 15 6 -0.000606130 -0.000000414 -0.000117038 16 1 -0.000049889 -0.000000482 -0.000013262 17 1 -0.000053414 0.000000751 -0.000008288 18 8 -0.000779124 -0.000004835 -0.000139864 19 8 -0.000762441 -0.000003655 -0.000112488 20 6 -0.000413684 -0.000009149 0.000056372 21 1 -0.000029060 -0.000001795 0.000011000 22 6 -0.000408551 -0.000011597 0.000065212 23 1 -0.000028432 -0.000000521 0.000012629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779124 RMS 0.000226114 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003750810 at pt 13 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 9.28261 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237078 -0.667508 -0.659465 2 6 0 2.195445 0.792388 -0.598383 3 6 0 1.590410 1.422943 0.419453 4 6 0 1.661776 -1.414375 0.294947 5 1 0 2.763637 -1.109968 -1.501711 6 1 0 2.685481 1.332862 -1.404685 7 1 0 1.558091 2.509531 0.485507 8 1 0 1.691315 -2.502739 0.269753 9 6 0 0.921712 -0.834245 1.462513 10 1 0 -0.125773 -1.210429 1.419293 11 1 0 1.352410 -1.245964 2.398539 12 6 0 0.904441 0.706197 1.543504 13 1 0 1.363382 1.029012 2.501135 14 1 0 -0.151037 1.058173 1.578792 15 6 0 -2.537443 -0.051038 0.382476 16 1 0 -3.613272 -0.061092 0.163501 17 1 0 -2.258615 -0.091707 1.442727 18 8 0 -1.959439 1.152070 -0.202221 19 8 0 -1.917248 -1.177740 -0.302824 20 6 0 -1.087667 0.717145 -1.215796 21 1 0 -0.606280 1.525618 -1.721452 22 6 0 -1.063324 -0.625830 -1.273965 23 1 0 -0.553301 -1.369769 -1.846256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461766 0.000000 3 C 2.439719 1.341513 0.000000 4 C 1.341524 2.439804 2.840944 0.000000 5 H 1.087389 2.181239 3.388653 2.129494 0.000000 6 H 2.181261 1.087369 2.129501 3.388810 2.446005 7 H 3.444642 2.128289 1.089073 3.929898 4.301528 8 H 2.128233 3.444659 3.929831 1.089057 2.495551 9 C 2.502154 2.918154 2.574884 1.499151 3.500762 10 H 3.193597 3.670197 3.298426 2.121575 4.109873 11 H 3.235527 3.721173 3.331139 2.132878 4.149941 12 C 2.918229 2.502358 1.499256 2.574738 4.003549 13 H 3.692007 3.217970 2.130757 3.305517 4.749603 14 H 3.700117 3.211964 2.123620 3.323859 4.762947 15 C 4.925619 4.906494 4.383282 4.415856 5.724766 16 H 5.938990 5.920311 5.417211 5.447456 6.673683 17 H 4.996199 4.978594 4.261014 4.293752 5.910126 18 O 4.596813 4.189197 3.614039 4.466208 5.395641 19 O 4.200709 4.569793 4.425935 3.636308 4.832454 20 C 3.644269 3.341509 3.216253 3.792777 4.272310 21 H 3.744636 3.106214 3.069114 4.225340 4.283799 22 C 3.357380 3.617641 3.755987 3.241829 3.864180 23 H 3.112532 3.713181 4.186666 3.081121 3.344890 6 7 8 9 10 6 H 0.000000 7 H 2.495672 0.000000 8 H 4.301622 5.018680 0.000000 9 C 4.003505 3.541236 2.190625 0.000000 10 H 4.727191 4.188729 2.508649 1.113826 0.000000 11 H 4.784551 4.219684 2.495210 1.109576 1.773474 12 C 3.500947 2.190577 3.541029 1.542667 2.179502 13 H 4.134695 2.508507 4.190450 2.178425 2.898803 14 H 4.125824 2.494560 4.217576 2.178430 2.274342 15 C 5.691051 4.831203 4.889371 3.707513 2.869726 16 H 6.639021 5.784010 5.840512 4.780301 3.880804 17 H 5.880581 4.716985 4.773981 3.265920 2.408547 18 O 4.801447 3.832582 5.187331 3.875283 3.401917 19 O 5.357457 5.127905 3.886541 3.360669 2.485184 20 C 3.827719 3.620375 4.505247 3.690224 3.403598 21 H 3.312580 3.243956 5.046930 4.247510 4.192984 22 C 4.231678 4.449499 3.673403 3.387051 2.911082 23 H 4.241334 4.994403 3.286247 3.662022 3.297269 11 12 13 14 15 11 H 0.000000 12 C 2.177772 0.000000 13 H 2.277314 1.109907 0.000000 14 H 2.870781 1.113179 1.773424 0.000000 15 C 4.541290 3.710521 4.568552 2.890754 0.000000 16 H 5.572909 4.785695 5.605349 3.904212 1.097933 17 H 3.909652 3.263699 3.936381 2.404708 1.097057 18 O 4.845912 3.383514 4.285373 2.539910 1.457199 19 O 4.241778 3.862652 4.847110 3.414570 1.457304 20 C 4.782383 3.403286 4.463237 2.967036 2.290509 21 H 5.337832 3.689670 4.685768 3.364129 3.262169 22 C 4.439327 3.685720 4.783177 3.436038 2.290679 23 H 4.654605 4.233807 5.322371 4.217544 3.262379 16 17 18 19 20 16 H 0.000000 17 H 1.863452 0.000000 18 O 2.083429 2.083829 0.000000 19 O 2.083473 2.083974 2.332363 0.000000 20 C 2.981072 3.015478 1.405874 2.261043 0.000000 21 H 3.887505 3.918926 2.068488 3.322542 1.068199 22 C 2.981186 3.015696 2.261103 1.406025 1.344454 23 H 3.887824 3.919050 3.322612 2.068674 2.244601 21 22 23 21 H 0.000000 22 C 2.244518 0.000000 23 H 2.898559 1.068216 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): 1.7657046 0.8319997 0.8005841 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 365.9720648696 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000345 0.000004 -0.000007 Rot= 1.000000 -0.000007 0.000048 0.000006 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) = -0.575867543192E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.21D-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=4.00D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.55D-08 Max=6.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.43D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-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 0.000620874 -0.000000254 0.000147763 2 6 0.000591352 0.000007258 0.000129111 3 6 0.000428396 -0.000000433 0.000022051 4 6 0.000447682 0.000009710 0.000038452 5 1 0.000064161 0.000001758 0.000025430 6 1 0.000058676 -0.000000336 0.000019116 7 1 0.000034999 -0.000000132 0.000001613 8 1 0.000039963 0.000001293 0.000005347 9 6 0.000193108 -0.000001045 -0.000128631 10 1 0.000024633 0.000008316 -0.000033279 11 1 -0.000009381 -0.000001383 -0.000011498 12 6 0.000257776 0.000003068 -0.000081884 13 1 0.000012568 -0.000004097 -0.000003514 14 1 0.000024582 0.000003400 -0.000015273 15 6 -0.000568367 0.000000549 -0.000114277 16 1 -0.000045635 -0.000000254 -0.000016249 17 1 -0.000053619 0.000000715 -0.000007600 18 8 -0.000697031 -0.000004751 -0.000106495 19 8 -0.000680721 -0.000002043 -0.000079619 20 6 -0.000351232 -0.000008388 0.000085501 21 1 -0.000023719 -0.000001978 0.000014127 22 6 -0.000345972 -0.000010781 0.000094040 23 1 -0.000023092 -0.000000193 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697031 RMS 0.000203964 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 = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.005260600 at pt 17 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 9.54042 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251826 -0.667412 -0.656099 2 6 0 2.209394 0.792484 -0.595514 3 6 0 1.600180 1.423041 0.419808 4 6 0 1.672192 -1.414292 0.295664 5 1 0 2.782709 -1.109848 -1.495661 6 1 0 2.702437 1.332956 -1.400001 7 1 0 1.567540 2.509627 0.485682 8 1 0 1.702519 -2.502643 0.270993 9 6 0 0.925810 -0.834141 1.459178 10 1 0 -0.122029 -1.208644 1.409205 11 1 0 1.350050 -1.247198 2.397553 12 6 0 0.910129 0.706259 1.541328 13 1 0 1.366828 1.027842 2.500466 14 1 0 -0.145133 1.059101 1.574069 15 6 0 -2.550883 -0.051011 0.379807 16 1 0 -3.626214 -0.061133 0.158467 17 1 0 -2.274271 -0.091496 1.440648 18 8 0 -1.971610 1.152022 -0.203825 19 8 0 -1.929111 -1.177804 -0.303956 20 6 0 -1.095489 0.716927 -1.213522 21 1 0 -0.611985 1.525302 -1.717358 22 6 0 -1.071018 -0.626051 -1.271484 23 1 0 -0.558777 -1.370064 -1.841732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461769 0.000000 3 C 2.439716 1.341501 0.000000 4 C 1.341514 2.439804 2.840961 0.000000 5 H 1.087405 2.181243 3.388646 2.129502 0.000000 6 H 2.181264 1.087383 2.129505 3.388814 2.445994 7 H 3.444633 2.128272 1.089070 3.929911 4.301506 8 H 2.128218 3.444651 3.929837 1.089053 2.495547 9 C 2.502102 2.918091 2.574866 1.499142 3.500737 10 H 3.192742 3.668643 3.297071 2.121672 4.109198 11 H 3.236378 3.722529 3.332298 2.132987 4.150722 12 C 2.918187 2.502323 1.499251 2.574715 4.003512 13 H 3.690666 3.217204 2.130674 3.304303 4.747996 14 H 3.701339 3.212783 2.123885 3.324855 4.764435 15 C 4.951673 4.931832 4.405196 4.438466 5.752018 16 H 5.965102 5.945710 5.439326 5.470189 6.701509 17 H 5.021313 5.003062 4.283376 4.316868 5.935655 18 O 4.620856 4.214675 3.635940 4.484725 5.421111 19 O 4.226670 4.592849 4.443437 3.658532 4.860661 20 C 3.664920 3.363019 3.230015 3.805233 4.296176 21 H 3.759744 3.123417 3.077598 4.232131 4.303151 22 C 3.379601 3.637344 3.767565 3.256145 3.890440 23 H 3.130325 3.727256 4.192505 3.089925 3.369422 6 7 8 9 10 6 H 0.000000 7 H 2.495665 0.000000 8 H 4.301613 5.018682 0.000000 9 C 4.003451 3.541229 2.190653 0.000000 10 H 4.725355 4.187252 2.509768 1.113874 0.000000 11 H 4.786184 4.220934 2.494521 1.109569 1.773509 12 C 3.500934 2.190597 3.541001 1.542669 2.179371 13 H 4.134076 2.509049 4.188982 2.178476 2.899899 14 H 4.126590 2.494367 4.218749 2.178183 2.273847 15 C 5.716682 4.850720 4.910577 3.723671 2.880817 16 H 6.665143 5.804392 5.862510 4.796906 3.893641 17 H 5.904742 4.736805 4.795475 3.285176 2.425109 18 O 4.828074 3.852804 5.203966 3.886575 3.405226 19 O 5.381122 5.142689 3.908261 3.373028 2.490265 20 C 3.852079 3.632189 4.516444 3.692531 3.396196 21 H 3.335132 3.251555 5.053198 4.245252 4.182094 22 C 4.253609 4.458935 3.686915 3.389268 2.902773 23 H 4.258751 4.999008 3.295421 3.658855 3.284113 11 12 13 14 15 11 H 0.000000 12 C 2.177761 0.000000 13 H 2.277428 1.109925 0.000000 14 H 2.869269 1.113169 1.773474 0.000000 15 C 4.551861 3.728430 4.583620 2.906242 0.000000 16 H 5.584215 4.804123 5.621502 3.921324 1.097921 17 H 3.922629 3.284350 3.953951 2.423820 1.097058 18 O 4.853540 3.398336 4.298113 2.550601 1.457214 19 O 4.249219 3.875055 4.857249 3.422470 1.457325 20 C 4.783127 3.407612 4.466920 2.964949 2.290545 21 H 5.335618 3.688726 4.685424 3.356902 3.262237 22 C 4.439507 3.689432 4.786027 3.434265 2.290728 23 H 4.650833 4.232482 5.320957 4.211846 3.262457 16 17 18 19 20 16 H 0.000000 17 H 1.863508 0.000000 18 O 2.083438 2.083803 0.000000 19 O 2.083494 2.083949 2.332364 0.000000 20 C 2.981995 3.014580 1.405839 2.261027 0.000000 21 H 3.888582 3.917938 2.068502 3.322546 1.068222 22 C 2.982100 3.014835 2.261085 1.406011 1.344451 23 H 3.888865 3.918122 3.322613 2.068704 2.244603 21 22 23 21 H 0.000000 22 C 2.244512 0.000000 23 H 2.898525 1.068237 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): 1.7693316 0.8250028 0.7933764 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 365.5547866657 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000320 0.000004 -0.000038 Rot= 1.000000 -0.000008 0.000060 0.000006 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) = -0.577068624066E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 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=1.21D-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=3.99D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.41D-08 Max=6.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.49D-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 0.000581643 -0.000002234 0.000138831 2 6 0.000546133 0.000007699 0.000116629 3 6 0.000378171 -0.000002938 0.000001027 4 6 0.000405032 0.000011050 0.000024243 5 1 0.000060543 0.000002171 0.000026352 6 1 0.000054541 -0.000000481 0.000018574 7 1 0.000030062 -0.000000375 -0.000000525 8 1 0.000036327 0.000001505 0.000004335 9 6 0.000146325 -0.000003453 -0.000148230 10 1 0.000023218 0.000008805 -0.000035199 11 1 -0.000014577 -0.000000776 -0.000015428 12 6 0.000211835 0.000001647 -0.000099399 13 1 0.000009145 -0.000004339 -0.000005429 14 1 0.000020949 0.000003452 -0.000016178 15 6 -0.000531111 0.000001409 -0.000110328 16 1 -0.000041134 -0.000000086 -0.000018113 17 1 -0.000053054 0.000000713 -0.000007542 18 8 -0.000625064 -0.000004626 -0.000079579 19 8 -0.000608887 -0.000000138 -0.000053221 20 6 -0.000298683 -0.000007367 0.000108115 21 1 -0.000019388 -0.000002154 0.000016607 22 6 -0.000293261 -0.000009675 0.000116214 23 1 -0.000018765 0.000000190 0.000018243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625064 RMS 0.000184948 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 = 0.000000020 at pt 18 Maximum DWI gradient std dev = 0.007248497 at pt 17 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 9.79825 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266984 -0.667326 -0.652671 2 6 0 2.223521 0.792569 -0.592732 3 6 0 1.609586 1.423125 0.419733 4 6 0 1.682536 -1.414221 0.296123 5 1 0 2.802720 -1.109732 -1.489179 6 1 0 2.719810 1.333043 -1.395237 7 1 0 1.576383 2.509710 0.485287 8 1 0 1.713743 -2.502557 0.272046 9 6 0 0.929144 -0.834053 1.455090 10 1 0 -0.119017 -1.206743 1.397639 11 1 0 1.346203 -1.248585 2.396021 12 6 0 0.915224 0.706295 1.538555 13 1 0 1.369646 1.026498 2.499258 14 1 0 -0.139767 1.060139 1.568726 15 6 0 -2.564621 -0.050959 0.377021 16 1 0 -3.639276 -0.061128 0.152469 17 1 0 -2.291060 -0.091269 1.438661 18 8 0 -1.983594 1.151988 -0.205083 19 8 0 -1.940754 -1.177850 -0.304716 20 6 0 -1.102744 0.716721 -1.210538 21 1 0 -0.616903 1.524995 -1.712335 22 6 0 -1.078128 -0.626259 -1.268287 23 1 0 -0.563428 -1.370349 -1.836258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439714 1.341492 0.000000 4 C 1.341507 2.439806 2.840974 0.000000 5 H 1.087421 2.181248 3.388639 2.129514 0.000000 6 H 2.181269 1.087396 2.129513 3.388820 2.445986 7 H 3.444624 2.128258 1.089067 3.929922 4.301486 8 H 2.128203 3.444644 3.929839 1.089049 2.495546 9 C 2.502053 2.918028 2.574844 1.499133 3.500716 10 H 3.191824 3.666920 3.295538 2.121786 4.108489 11 H 3.237317 3.724063 3.333635 2.133103 4.151567 12 C 2.918143 2.502292 1.499249 2.574683 4.003470 13 H 3.689026 3.216244 2.130566 3.302850 4.746031 14 H 3.702862 3.213817 2.124189 3.326074 4.766273 15 C 4.978411 4.957647 4.427048 4.461319 5.780316 16 H 5.991629 5.971307 5.461226 5.493011 6.730073 17 H 5.047898 5.028834 4.306582 4.341090 5.962895 18 O 4.645175 4.240196 3.657164 4.503015 5.447300 19 O 4.252854 4.615917 4.460360 3.680368 4.889595 20 C 3.685359 3.384003 3.242456 3.816900 4.320442 21 H 3.774382 3.139739 3.084371 4.237961 4.322662 22 C 3.401535 3.656546 3.777988 3.269484 3.917081 23 H 3.147436 3.740542 4.197021 3.097309 3.394015 6 7 8 9 10 6 H 0.000000 7 H 2.495665 0.000000 8 H 4.301608 5.018681 0.000000 9 C 4.003394 3.541213 2.190683 0.000000 10 H 4.723305 4.185545 2.510997 1.113930 0.000000 11 H 4.788031 4.222402 2.493752 1.109561 1.773524 12 C 3.500926 2.190619 3.540961 1.542671 2.179271 13 H 4.133280 2.509728 4.187255 2.178527 2.901215 14 H 4.127558 2.494046 4.220152 2.177946 2.273424 15 C 5.742959 4.869975 4.932115 3.739233 2.891103 16 H 6.691568 5.824351 5.884699 4.812971 3.905778 17 H 5.930301 4.757219 4.818065 3.304802 2.442076 18 O 4.855024 3.872138 5.220503 3.896739 3.407194 19 O 5.405061 5.156787 3.929740 3.383996 2.493506 20 C 3.876324 3.642575 4.527075 3.693108 3.386742 21 H 3.357239 3.257255 5.058741 4.241221 4.169199 22 C 4.275432 4.467186 3.699684 3.389558 2.892061 23 H 4.275803 5.002322 3.303385 3.653540 3.268387 11 12 13 14 15 11 H 0.000000 12 C 2.177739 0.000000 13 H 2.277546 1.109946 0.000000 14 H 2.867531 1.113159 1.773514 0.000000 15 C 4.561273 3.745920 4.598181 2.921406 0.000000 16 H 5.594513 4.822202 5.637344 3.938221 1.097911 17 H 3.935175 3.305502 3.971781 2.443505 1.097060 18 O 4.859634 3.412046 4.309690 2.560181 1.457230 19 O 4.254770 3.886419 4.866228 3.429567 1.457346 20 C 4.781949 3.410251 4.468922 2.961345 2.290581 21 H 5.331522 3.685915 4.683203 3.348001 3.262307 22 C 4.437547 3.691546 4.787233 3.431195 2.290779 23 H 4.644750 4.229447 5.317739 4.204839 3.262540 16 17 18 19 20 16 H 0.000000 17 H 1.863568 0.000000 18 O 2.083453 2.083775 0.000000 19 O 2.083521 2.083924 2.332361 0.000000 20 C 2.982755 3.013835 1.405807 2.261012 0.000000 21 H 3.889475 3.917128 2.068523 3.322551 1.068245 22 C 2.982850 3.014131 2.261069 1.406003 1.344447 23 H 3.889721 3.917378 3.322618 2.068744 2.244605 21 22 23 21 H 0.000000 22 C 2.244505 0.000000 23 H 2.898488 1.068259 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): 1.7735139 0.8183014 0.7863576 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 365.1611557440 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000295 0.000004 -0.000067 Rot= 1.000000 -0.000008 0.000070 0.000006 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) = -0.578165943176E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9984 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=1.21D-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=3.97D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.91D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.33D-08 Max=6.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.39D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.47D-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 0.000545002 -0.000004342 0.000131942 2 6 0.000503502 0.000008036 0.000106194 3 6 0.000333968 -0.000005605 -0.000016648 4 6 0.000368121 0.000012322 0.000013960 5 1 0.000056850 0.000002654 0.000027482 6 1 0.000050465 -0.000000612 0.000018069 7 1 0.000025724 -0.000000672 -0.000002358 8 1 0.000033232 0.000001742 0.000003717 9 6 0.000107760 -0.000006160 -0.000162985 10 1 0.000022834 0.000009330 -0.000036454 11 1 -0.000019019 -0.000000060 -0.000019323 12 6 0.000173647 -0.000000019 -0.000112185 13 1 0.000006471 -0.000004561 -0.000006951 14 1 0.000017927 0.000003457 -0.000016571 15 6 -0.000494555 0.000002176 -0.000105522 16 1 -0.000036546 0.000000039 -0.000019061 17 1 -0.000051853 0.000000717 -0.000007935 18 8 -0.000561904 -0.000004413 -0.000058102 19 8 -0.000545714 0.000001973 -0.000032545 20 6 -0.000255089 -0.000006051 0.000124652 21 1 -0.000015964 -0.000002301 0.000018462 22 6 -0.000249501 -0.000008261 0.000132119 23 1 -0.000015358 0.000000611 0.000020043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561904 RMS 0.000168534 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 = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.009725622 at pt 17 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 10.05608 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282494 -0.667256 -0.649157 2 6 0 2.237742 0.792639 -0.590037 3 6 0 1.618589 1.423187 0.419240 4 6 0 1.692812 -1.414169 0.296370 5 1 0 2.823588 -1.109625 -1.482251 6 1 0 2.737463 1.333117 -1.390425 7 1 0 1.584565 2.509772 0.484323 8 1 0 1.725018 -2.502487 0.272980 9 6 0 0.931754 -0.833989 1.450302 10 1 0 -0.116682 -1.204736 1.384674 11 1 0 1.340925 -1.250128 2.393972 12 6 0 0.919758 0.706295 1.535237 13 1 0 1.371924 1.024975 2.497539 14 1 0 -0.134908 1.061273 1.562875 15 6 0 -2.578554 -0.050881 0.374151 16 1 0 -3.652371 -0.061082 0.145672 17 1 0 -2.308751 -0.091025 1.436762 18 8 0 -1.995367 1.151975 -0.206021 19 8 0 -1.952152 -1.177872 -0.305141 20 6 0 -1.109470 0.716542 -1.206918 21 1 0 -0.621109 1.524715 -1.706479 22 6 0 -1.084693 -0.626441 -1.264454 23 1 0 -0.567331 -1.370605 -1.829947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439712 1.341485 0.000000 4 C 1.341502 2.439809 2.840985 0.000000 5 H 1.087436 2.181254 3.388632 2.129530 0.000000 6 H 2.181276 1.087409 2.129526 3.388828 2.445984 7 H 3.444617 2.128247 1.089064 3.929931 4.301468 8 H 2.128189 3.444639 3.929839 1.089045 2.495547 9 C 2.502005 2.917963 2.574815 1.499125 3.500697 10 H 3.190830 3.665010 3.293813 2.121917 4.107735 11 H 3.238353 3.725787 3.335158 2.133229 4.152485 12 C 2.918094 2.502264 1.499249 2.574640 4.003419 13 H 3.687069 3.215081 2.130432 3.301142 4.743688 14 H 3.704691 3.215068 2.124531 3.327523 4.768468 15 C 5.005683 4.983762 4.448698 4.484324 5.809501 16 H 6.018458 5.996961 5.482783 5.515844 6.759262 17 H 5.075691 5.055628 4.330380 4.366201 5.991585 18 O 4.669697 4.265654 3.677660 4.521079 5.474115 19 O 4.279171 4.638889 4.476653 3.701812 4.919140 20 C 3.705593 3.404433 3.253619 3.827870 4.345071 21 H 3.788611 3.155219 3.089536 4.242956 4.342345 22 C 3.423187 3.675214 3.787285 3.281954 3.944054 23 H 3.163933 3.753057 4.200281 3.103445 3.418675 6 7 8 9 10 6 H 0.000000 7 H 2.495671 0.000000 8 H 4.301606 5.018678 0.000000 9 C 4.003331 3.541188 2.190717 0.000000 10 H 4.721018 4.183592 2.512345 1.113992 0.000000 11 H 4.790108 4.224094 2.492897 1.109552 1.773517 12 C 3.500922 2.190643 3.540906 1.542671 2.179201 13 H 4.132301 2.510552 4.185251 2.178578 2.902762 14 H 4.128728 2.493594 4.221794 2.177719 2.273079 15 C 5.769680 4.888828 4.953921 3.754147 2.900578 16 H 6.718137 5.843755 5.907029 4.828421 3.917164 17 H 5.956966 4.777991 4.841573 3.324613 2.459316 18 O 4.882142 3.890514 5.236965 3.905829 3.407911 19 O 5.429124 5.170139 3.951001 3.393634 2.495025 20 C 3.900350 3.651547 4.537243 3.692094 3.375394 21 H 3.378846 3.261127 5.063687 4.235579 4.154465 22 C 4.297046 4.474258 3.711837 3.388072 2.879123 23 H 4.292430 5.004381 3.310337 3.646265 3.250290 11 12 13 14 15 11 H 0.000000 12 C 2.177705 0.000000 13 H 2.277671 1.109971 0.000000 14 H 2.865551 1.113146 1.773544 0.000000 15 C 4.569484 3.762927 4.612214 2.936214 0.000000 16 H 5.603722 4.839848 5.652817 3.954832 1.097903 17 H 3.947140 3.326964 3.989747 2.463593 1.097062 18 O 4.864248 3.424699 4.320187 2.568760 1.457247 19 O 4.258496 3.896786 4.874118 3.435932 1.457369 20 C 4.778979 3.411347 4.469390 2.956410 2.290616 21 H 5.325695 3.681413 4.679283 3.337641 3.262379 22 C 4.433587 3.692191 4.786933 3.426989 2.290832 23 H 4.636535 4.224857 5.312876 4.196697 3.262627 16 17 18 19 20 16 H 0.000000 17 H 1.863632 0.000000 18 O 2.083472 2.083745 0.000000 19 O 2.083554 2.083896 2.332355 0.000000 20 C 2.983378 3.013218 1.405778 2.260999 0.000000 21 H 3.890215 3.916467 2.068550 3.322559 1.068271 22 C 2.983464 3.013562 2.261055 1.406002 1.344443 23 H 3.890423 3.916791 3.322625 2.068794 2.244607 21 22 23 21 H 0.000000 22 C 2.244497 0.000000 23 H 2.898450 1.068282 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): 1.7782101 0.8118915 0.7795377 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 364.7906791933 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000272 0.000003 -0.000092 Rot= 1.000000 -0.000009 0.000079 0.000006 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) = -0.579173120535E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9984 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=1.21D-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=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.28D-08 Max=6.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.45D-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 0.000510552 -0.000006503 0.000126735 2 6 0.000463122 0.000008202 0.000097453 3 6 0.000294960 -0.000008372 -0.000031394 4 6 0.000336134 0.000013422 0.000007221 5 1 0.000053070 0.000003195 0.000028735 6 1 0.000046452 -0.000000722 0.000017539 7 1 0.000021894 -0.000001020 -0.000003946 8 1 0.000030579 0.000001999 0.000003442 9 6 0.000076911 -0.000009095 -0.000173004 10 1 0.000023322 0.000009834 -0.000036988 11 1 -0.000022639 0.000000756 -0.000023096 12 6 0.000142418 -0.000001902 -0.000120599 13 1 0.000004490 -0.000004746 -0.000008090 14 1 0.000015425 0.000003408 -0.000016483 15 6 -0.000458831 0.000002810 -0.000100101 16 1 -0.000032037 0.000000127 -0.000019285 17 1 -0.000050120 0.000000719 -0.000008576 18 8 -0.000506293 -0.000004057 -0.000041133 19 8 -0.000490094 0.000004186 -0.000016940 20 6 -0.000219466 -0.000004403 0.000135566 21 1 -0.000013347 -0.000002392 0.000019699 22 6 -0.000213748 -0.000006495 0.000142080 23 1 -0.000012755 0.000001050 0.000021166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510552 RMS 0.000154209 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 = 0.000000018 at pt 16 Maximum DWI gradient std dev = 0.012651492 at pt 34 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.31393 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298309 -0.667210 -0.645534 2 6 0 2.251982 0.792682 -0.587430 3 6 0 1.627162 1.423218 0.418350 4 6 0 1.703041 -1.414145 0.296467 5 1 0 2.845226 -1.109536 -1.474860 6 1 0 2.755257 1.333165 -1.385600 7 1 0 1.592044 2.509803 0.482794 8 1 0 1.736386 -2.502441 0.273872 9 6 0 0.933713 -0.833956 1.444887 10 1 0 -0.114930 -1.202645 1.370438 11 1 0 1.334336 -1.251819 2.391448 12 6 0 0.923788 0.706251 1.531442 13 1 0 1.373772 1.023276 2.495345 14 1 0 -0.130503 1.062478 1.556648 15 6 0 -2.592587 -0.050778 0.371229 16 1 0 -3.665429 -0.061001 0.138244 17 1 0 -2.327118 -0.090772 1.434938 18 8 0 -2.006924 1.151990 -0.206670 19 8 0 -1.963296 -1.177862 -0.305283 20 6 0 -1.115735 0.716406 -1.202753 21 1 0 -0.624712 1.524484 -1.699909 22 6 0 -1.090781 -0.626577 -1.260090 23 1 0 -0.570598 -1.370806 -1.822950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461782 0.000000 3 C 2.439708 1.341480 0.000000 4 C 1.341500 2.439815 2.840993 0.000000 5 H 1.087452 2.181262 3.388623 2.129548 0.000000 6 H 2.181284 1.087421 2.129541 3.388838 2.445987 7 H 3.444611 2.128239 1.089061 3.929937 4.301452 8 H 2.128177 3.444635 3.929835 1.089041 2.495551 9 C 2.501957 2.917893 2.574779 1.499117 3.500678 10 H 3.189758 3.662902 3.291886 2.122066 4.106935 11 H 3.239487 3.727704 3.336868 2.133364 4.153478 12 C 2.918036 2.502237 1.499250 2.574584 4.003356 13 H 3.684784 3.213709 2.130274 3.299167 4.740948 14 H 3.706826 3.216535 2.124910 3.329204 4.771022 15 C 5.033354 5.010020 4.470030 4.507413 5.839419 16 H 6.045492 6.022552 5.503897 5.538637 6.788973 17 H 5.104432 5.083171 4.354532 4.391994 6.021457 18 O 4.694372 4.290963 3.697404 4.538946 5.501470 19 O 4.305557 4.661676 4.492288 3.722897 4.949188 20 C 3.725666 3.424319 3.263593 3.838281 4.370048 21 H 3.802537 3.169940 3.093253 4.247292 4.362245 22 C 3.444598 3.693350 3.795528 3.293717 3.971338 23 H 3.179935 3.764858 4.202398 3.108575 3.443441 6 7 8 9 10 6 H 0.000000 7 H 2.495684 0.000000 8 H 4.301607 5.018672 0.000000 9 C 4.003261 3.541151 2.190754 0.000000 10 H 4.718480 4.181381 2.513821 1.114059 0.000000 11 H 4.792417 4.226012 2.491953 1.109543 1.773485 12 C 3.500920 2.190669 3.540834 1.542670 2.179161 13 H 4.131134 2.511527 4.182955 2.178629 2.904544 14 H 4.130098 2.493006 4.223676 2.177501 2.272818 15 C 5.796653 4.907154 4.975955 3.768408 2.909296 16 H 6.744703 5.862489 5.929471 4.843231 3.927811 17 H 5.984445 4.798896 4.865828 3.344465 2.476732 18 O 4.909285 3.907888 5.253394 3.913946 3.407524 19 O 5.453173 5.182701 3.972100 3.402063 2.495018 20 C 3.924080 3.659154 4.547086 3.689696 3.362392 21 H 3.399939 3.263289 5.068207 4.228555 4.138133 22 C 4.318374 4.480187 3.723543 3.385038 2.864231 23 H 4.308602 5.005258 3.316539 3.637296 3.230114 11 12 13 14 15 11 H 0.000000 12 C 2.177659 0.000000 13 H 2.277807 1.109999 0.000000 14 H 2.863322 1.113131 1.773565 0.000000 15 C 4.576517 3.779428 4.625740 2.950664 0.000000 16 H 5.611829 4.857014 5.667904 3.971118 1.097897 17 H 3.958432 3.348574 4.007762 2.483932 1.097065 18 O 4.867497 3.436392 4.329730 2.576482 1.457264 19 O 4.260541 3.906238 4.881040 3.441663 1.457392 20 C 4.774415 3.411096 4.468528 2.950380 2.290651 21 H 5.318358 3.675458 4.673897 3.326088 3.262452 22 C 4.427849 3.691554 4.785324 3.421850 2.290888 23 H 4.626455 4.218922 5.306588 4.187629 3.262718 16 17 18 19 20 16 H 0.000000 17 H 1.863700 0.000000 18 O 2.083494 2.083713 0.000000 19 O 2.083591 2.083867 2.332346 0.000000 20 C 2.983886 3.012707 1.405750 2.260987 0.000000 21 H 3.890826 3.915930 2.068581 3.322569 1.068296 22 C 2.983962 3.013104 2.261043 1.406007 1.344438 23 H 3.890996 3.916335 3.322633 2.068852 2.244610 21 22 23 21 H 0.000000 22 C 2.244488 0.000000 23 H 2.898409 1.068306 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): 1.7833661 0.8057554 0.7729151 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 364.4417673345 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000251 0.000002 -0.000114 Rot= 1.000000 -0.000009 0.000086 0.000006 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) = -0.580100569166E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9984 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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.24D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-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 0.000477809 -0.000008646 0.000122768 2 6 0.000424609 0.000008126 0.000090036 3 6 0.000260457 -0.000011157 -0.000043549 4 6 0.000308349 0.000014257 0.000003689 5 1 0.000049194 0.000003781 0.000030019 6 1 0.000042511 -0.000000806 0.000016928 7 1 0.000018509 -0.000001429 -0.000005327 8 1 0.000028287 0.000002269 0.000003468 9 6 0.000053289 -0.000012156 -0.000178365 10 1 0.000024488 0.000010250 -0.000036776 11 1 -0.000025373 0.000001649 -0.000026619 12 6 0.000117325 -0.000003951 -0.000125016 13 1 0.000003120 -0.000004866 -0.000008856 14 1 0.000013345 0.000003291 -0.000015977 15 6 -0.000424012 0.000003290 -0.000094225 16 1 -0.000027754 0.000000192 -0.000018927 17 1 -0.000047925 0.000000691 -0.000009289 18 8 -0.000457128 -0.000003513 -0.000027843 19 8 -0.000441001 0.000006403 -0.000005896 20 6 -0.000190810 -0.000002399 0.000141316 21 1 -0.000011414 -0.000002405 0.000020352 22 6 -0.000185035 -0.000004359 0.000146481 23 1 -0.000010841 0.000001487 0.000021609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477809 RMS 0.000141503 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 = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.015959143 at pt 34 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 10.57180 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314389 -0.667199 -0.641771 2 6 0 2.266177 0.792688 -0.584908 3 6 0 1.635296 1.423210 0.417086 4 6 0 1.713261 -1.414157 0.296482 5 1 0 2.867548 -1.109474 -1.466994 6 1 0 2.773067 1.333176 -1.380799 7 1 0 1.598791 2.509794 0.480702 8 1 0 1.747903 -2.502426 0.274809 9 6 0 0.935128 -0.833962 1.438942 10 1 0 -0.113634 -1.200502 1.355105 11 1 0 1.326605 -1.253638 2.388510 12 6 0 0.927385 0.706155 1.527248 13 1 0 1.375315 1.021415 2.492722 14 1 0 -0.126484 1.063722 1.550180 15 6 0 -2.606643 -0.050653 0.368280 16 1 0 -3.678394 -0.060889 0.130352 17 1 0 -2.345947 -0.090524 1.433177 18 8 0 -2.018272 1.152040 -0.207062 19 8 0 -1.974196 -1.177813 -0.305205 20 6 0 -1.121627 0.716336 -1.198145 21 1 0 -0.627850 1.524331 -1.692757 22 6 0 -1.096481 -0.626647 -1.255316 23 1 0 -0.573370 -1.370924 -1.815439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461790 0.000000 3 C 2.439704 1.341477 0.000000 4 C 1.341499 2.439822 2.840999 0.000000 5 H 1.087467 2.181271 3.388612 2.129567 0.000000 6 H 2.181295 1.087432 2.129559 3.388849 2.445996 7 H 3.444606 2.128234 1.089057 3.929941 4.301438 8 H 2.128164 3.444634 3.929828 1.089036 2.495556 9 C 2.501907 2.917816 2.574733 1.499110 3.500659 10 H 3.188608 3.660595 3.289756 2.122234 4.106090 11 H 3.240715 3.729807 3.338760 2.133507 4.154540 12 C 2.917966 2.502209 1.499254 2.574512 4.003277 13 H 3.682163 3.212126 2.130092 3.296921 4.737805 14 H 3.709258 3.218211 2.125324 3.331111 4.773923 15 C 5.061313 5.036285 4.490958 4.530548 5.869932 16 H 6.072663 6.047984 5.524497 5.561373 6.819120 17 H 5.133877 5.111205 4.378827 4.418286 6.052254 18 O 4.719169 4.316064 3.716403 4.556672 5.529295 19 O 4.331970 4.684215 4.507267 3.743691 4.979649 20 C 3.745655 3.443705 3.272502 3.848311 4.395381 21 H 3.816300 3.184026 3.095721 4.251186 4.382431 22 C 3.465850 3.710988 3.802821 3.304981 3.998932 23 H 3.195602 3.776036 4.203517 3.112998 3.468383 6 7 8 9 10 6 H 0.000000 7 H 2.495705 0.000000 8 H 4.301609 5.018663 0.000000 9 C 4.003180 3.541099 2.190795 0.000000 10 H 4.715691 4.178909 2.515426 1.114128 0.000000 11 H 4.794951 4.228148 2.490924 1.109533 1.773427 12 C 3.500919 2.190698 3.540741 1.542667 2.179150 13 H 4.129778 2.512655 4.180361 2.178679 2.906554 14 H 4.131663 2.492285 4.225791 2.177292 2.272648 15 C 5.823706 4.924857 4.998200 3.782067 2.917373 16 H 6.771141 5.880463 5.952031 4.857431 3.937797 17 H 6.012462 4.819733 4.890675 3.364251 2.494267 18 O 4.936335 3.924241 5.269857 3.921237 3.406238 19 O 5.477087 5.194453 3.993124 3.409465 2.493759 20 C 3.947468 3.665474 4.556778 3.686176 3.348044 21 H 3.420540 3.263893 5.072504 4.220425 4.120509 22 C 4.339361 4.485033 3.735017 3.380746 2.847735 23 H 4.324316 5.005049 3.322310 3.626966 3.208231 11 12 13 14 15 11 H 0.000000 12 C 2.177600 0.000000 13 H 2.277959 1.110031 0.000000 14 H 2.860843 1.113113 1.773576 0.000000 15 C 4.582461 3.795434 4.638812 2.964778 0.000000 16 H 5.618892 4.873692 5.682618 3.987070 1.097891 17 H 3.969022 3.370201 4.025771 2.504395 1.097068 18 O 4.869547 3.447251 4.338471 2.583518 1.457281 19 O 4.261121 3.914894 4.887149 3.446879 1.457416 20 C 4.768515 3.409739 4.466575 2.943515 2.290684 21 H 5.309779 3.668324 4.667315 3.313634 3.262526 22 C 4.420627 3.689859 4.782643 3.416000 2.290944 23 H 4.614851 4.211897 5.299141 4.177870 3.262812 16 17 18 19 20 16 H 0.000000 17 H 1.863772 0.000000 18 O 2.083518 2.083679 0.000000 19 O 2.083631 2.083835 2.332335 0.000000 20 C 2.984299 3.012281 1.405723 2.260976 0.000000 21 H 3.891333 3.915492 2.068615 3.322579 1.068323 22 C 2.984365 3.012738 2.261031 1.406015 1.344434 23 H 3.891461 3.915987 3.322644 2.068915 2.244613 21 22 23 21 H 0.000000 22 C 2.244477 0.000000 23 H 2.898365 1.068331 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): 1.7889173 0.7998629 0.7664778 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 364.1118284544 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000233 0.000000 -0.000133 Rot= 1.000000 -0.000010 0.000092 0.000005 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) = -0.580955872360E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9984 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=1.22D-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=3.94D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.19D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.000446302 -0.000010685 0.000119604 2 6 0.000387621 0.000007746 0.000083593 3 6 0.000229860 -0.000013897 -0.000053389 4 6 0.000284084 0.000014732 0.000003030 5 1 0.000045210 0.000004395 0.000031227 6 1 0.000038645 -0.000000864 0.000016194 7 1 0.000015521 -0.000001904 -0.000006528 8 1 0.000026282 0.000002547 0.000003755 9 6 0.000036356 -0.000015241 -0.000179181 10 1 0.000026111 0.000010514 -0.000035813 11 1 -0.000027162 0.000002588 -0.000029741 12 6 0.000097539 -0.000006066 -0.000125843 13 1 0.000002260 -0.000004897 -0.000009273 14 1 0.000011610 0.000003098 -0.000015133 15 6 -0.000390102 0.000003582 -0.000087995 16 1 -0.000023817 0.000000242 -0.000018111 17 1 -0.000045322 0.000000622 -0.000009920 18 8 -0.000413408 -0.000002761 -0.000017485 19 8 -0.000397519 0.000008531 0.000001025 20 6 -0.000168123 -0.000000021 0.000142400 21 1 -0.000010051 -0.000002327 0.000020457 22 6 -0.000162400 -0.000001836 0.000145738 23 1 -0.000009498 0.000001902 0.000021386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446302 RMS 0.000130010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 14 Maximum DWI gradient std dev = 0.019548963 at pt 34 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82968 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330705 -0.667236 -0.637836 2 6 0 2.280273 0.792644 -0.582468 3 6 0 1.642991 1.423151 0.415473 4 6 0 1.723526 -1.414217 0.296494 5 1 0 2.890472 -1.109453 -1.458642 6 1 0 2.790778 1.333131 -1.376060 7 1 0 1.604792 2.509733 0.478052 8 1 0 1.759643 -2.502453 0.275891 9 6 0 0.936129 -0.834016 1.432577 10 1 0 -0.112642 -1.198348 1.338880 11 1 0 1.317952 -1.255556 2.385234 12 6 0 0.930635 0.705999 1.522732 13 1 0 1.376677 1.019418 2.489719 14 1 0 -0.122777 1.064962 1.543596 15 6 0 -2.620663 -0.050512 0.365328 16 1 0 -3.691231 -0.060753 0.122157 17 1 0 -2.365044 -0.090304 1.431461 18 8 0 -2.029433 1.152132 -0.207226 19 8 0 -1.984879 -1.177717 -0.304982 20 6 0 -1.127254 0.716356 -1.193203 21 1 0 -0.630675 1.524292 -1.685159 22 6 0 -1.101904 -0.626623 -1.250267 23 1 0 -0.575807 -1.370920 -1.807608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461799 0.000000 3 C 2.439699 1.341475 0.000000 4 C 1.341500 2.439831 2.841003 0.000000 5 H 1.087482 2.181283 3.388599 2.129589 0.000000 6 H 2.181308 1.087442 2.129579 3.388862 2.446012 7 H 3.444603 2.128232 1.089053 3.929942 4.301426 8 H 2.128153 3.444633 3.929817 1.089031 2.495562 9 C 2.501854 2.917731 2.574677 1.499104 3.500639 10 H 3.187387 3.658096 3.287428 2.122423 4.105207 11 H 3.242028 3.732082 3.340820 2.133658 4.155664 12 C 2.917880 2.502178 1.499260 2.574422 4.003176 13 H 3.679208 3.210334 2.129887 3.294407 4.734260 14 H 3.711972 3.220086 2.125770 3.333231 4.777153 15 C 5.089473 5.062450 4.511424 4.553725 5.900918 16 H 6.099928 6.073190 5.544540 5.584071 6.849636 17 H 5.163807 5.139502 4.403081 4.444919 6.083733 18 O 4.744084 4.340922 3.734689 4.574340 5.557542 19 O 4.358400 4.706468 4.521615 3.764302 5.010453 20 C 3.765666 3.462666 3.280496 3.858171 4.421103 21 H 3.830072 3.197632 3.097166 4.254885 4.402999 22 C 3.487051 3.728189 3.809293 3.315996 4.026861 23 H 3.211129 3.786709 4.203806 3.117058 3.493599 6 7 8 9 10 6 H 0.000000 7 H 2.495733 0.000000 8 H 4.301614 5.018652 0.000000 9 C 4.003085 3.541030 2.190840 0.000000 10 H 4.712656 4.176179 2.517158 1.114198 0.000000 11 H 4.797692 4.230487 2.489814 1.109522 1.773338 12 C 3.500917 2.190730 3.540626 1.542662 2.179167 13 H 4.128237 2.513937 4.177473 2.178727 2.908778 14 H 4.133414 2.491434 4.228125 2.177092 2.272572 15 C 5.850692 4.941865 5.020667 3.795217 2.924979 16 H 6.797352 5.897620 5.974743 4.871098 3.947257 17 H 6.040765 4.840329 4.915979 3.383911 2.511902 18 O 4.963201 3.939579 5.286444 3.927887 3.404304 19 O 5.500769 5.205398 4.014197 3.416069 2.491581 20 C 3.970493 3.670609 4.566523 3.681837 3.332712 21 H 3.440701 3.263110 5.076811 4.211504 4.101943 22 C 4.359981 4.488877 3.746511 3.375536 2.830051 23 H 4.339587 5.003870 3.328011 3.615662 3.185073 11 12 13 14 15 11 H 0.000000 12 C 2.177527 0.000000 13 H 2.278129 1.110067 0.000000 14 H 2.858122 1.113089 1.773580 0.000000 15 C 4.587466 3.810986 4.651507 2.978596 0.000000 16 H 5.625032 4.889904 5.697000 4.002697 1.097885 17 H 3.978940 3.391745 4.043745 2.524872 1.097070 18 O 4.870606 3.457426 4.346575 2.590041 1.457300 19 O 4.260518 3.922900 4.892628 3.451706 1.457439 20 C 4.761583 3.407538 4.463791 2.936080 2.290715 21 H 5.300264 3.660307 4.659824 3.300576 3.262599 22 C 4.412270 3.687359 4.779154 3.409666 2.291000 23 H 4.602125 4.204060 5.290834 4.167652 3.262907 16 17 18 19 20 16 H 0.000000 17 H 1.863846 0.000000 18 O 2.083543 2.083645 0.000000 19 O 2.083673 2.083801 2.332324 0.000000 20 C 2.984635 3.011924 1.405695 2.260966 0.000000 21 H 3.891755 3.915134 2.068650 3.322590 1.068350 22 C 2.984689 3.012445 2.261021 1.406027 1.344430 23 H 3.891837 3.915726 3.322655 2.068984 2.244617 21 22 23 21 H 0.000000 22 C 2.244465 0.000000 23 H 2.898319 1.068355 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): 1.7947915 0.7941739 0.7602052 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 363.7974566266 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000219 -0.000002 -0.000147 Rot= 1.000000 -0.000009 0.000096 0.000004 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) = -0.581744282467E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.15D-08 Max=6.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.38D-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 0.000415606 -0.000012536 0.000116812 2 6 0.000351882 0.000007014 0.000077812 3 6 0.000202653 -0.000016527 -0.000061151 4 6 0.000262705 0.000014780 0.000004901 5 1 0.000041120 0.000005020 0.000032264 6 1 0.000034859 -0.000000902 0.000015308 7 1 0.000012894 -0.000002459 -0.000007567 8 1 0.000024500 0.000002832 0.000004265 9 6 0.000025480 -0.000018234 -0.000175639 10 1 0.000027958 0.000010572 -0.000034139 11 1 -0.000027978 0.000003530 -0.000032311 12 6 0.000082239 -0.000008128 -0.000123528 13 1 0.000001808 -0.000004814 -0.000009373 14 1 0.000010151 0.000002823 -0.000014036 15 6 -0.000357075 0.000003648 -0.000081462 16 1 -0.000020303 0.000000285 -0.000016936 17 1 -0.000042363 0.000000497 -0.000010355 18 8 -0.000374248 -0.000001806 -0.000009403 19 8 -0.000358801 0.000010491 0.000004224 20 6 -0.000150437 0.000002717 0.000139368 21 1 -0.000009150 -0.000002151 0.000020067 22 6 -0.000144889 0.000001062 0.000140351 23 1 -0.000008612 0.000002283 0.000020529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415606 RMS 0.000119395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 10 Maximum DWI gradient std dev = 0.023323570 at pt 34 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08757 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347239 -0.667335 -0.633697 2 6 0 2.294228 0.792531 -0.580110 3 6 0 1.650258 1.423030 0.413532 4 6 0 1.733906 -1.414335 0.296593 5 1 0 2.913924 -1.109489 -1.449794 6 1 0 2.808284 1.333007 -1.371427 7 1 0 1.610040 2.509607 0.474839 8 1 0 1.771692 -2.502532 0.277228 9 6 0 0.936866 -0.834126 1.425918 10 1 0 -0.111781 -1.196237 1.321995 11 1 0 1.308625 -1.257532 2.381710 12 6 0 0.933627 0.705777 1.517972 13 1 0 1.377977 1.017328 2.486386 14 1 0 -0.119308 1.066152 1.537006 15 6 0 -2.634603 -0.050362 0.362391 16 1 0 -3.703921 -0.060596 0.113811 17 1 0 -2.384233 -0.090146 1.429772 18 8 0 -2.040441 1.152272 -0.207187 19 8 0 -1.995383 -1.177566 -0.304696 20 6 0 -1.132731 0.716496 -1.188034 21 1 0 -0.633352 1.524407 -1.677247 22 6 0 -1.107169 -0.626476 -1.245084 23 1 0 -0.578083 -1.370750 -1.799665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461810 0.000000 3 C 2.439692 1.341474 0.000000 4 C 1.341502 2.439842 2.841006 0.000000 5 H 1.087496 2.181297 3.388582 2.129611 0.000000 6 H 2.181324 1.087451 2.129602 3.388874 2.446036 7 H 3.444600 2.128234 1.089047 3.929941 4.301416 8 H 2.128142 3.444635 3.929804 1.089025 2.495569 9 C 2.501797 2.917635 2.574608 1.499097 3.500615 10 H 3.186102 3.655418 3.284912 2.122634 4.104294 11 H 3.243413 3.734508 3.343031 2.133814 4.156840 12 C 2.917776 2.502142 1.499267 2.574314 4.003050 13 H 3.675933 3.208341 2.129661 3.291636 4.730328 14 H 3.714941 3.222143 2.126246 3.335542 4.780679 15 C 5.117773 5.088433 4.531394 4.576966 5.932277 16 H 6.127271 6.098127 5.564011 5.606780 6.880474 17 H 5.194024 5.167857 4.427140 4.471761 6.115672 18 O 4.769132 4.365529 3.752315 4.592054 5.586177 19 O 4.384854 4.728413 4.535377 3.784864 5.041545 20 C 3.785825 3.481293 3.287740 3.868096 4.447264 21 H 3.844042 3.210931 3.097824 4.258657 4.424061 22 C 3.508333 3.745033 3.815087 3.327040 4.055170 23 H 3.226730 3.797008 4.203445 3.121135 3.519202 6 7 8 9 10 6 H 0.000000 7 H 2.495771 0.000000 8 H 4.301621 5.018636 0.000000 9 C 4.002975 3.540941 2.190891 0.000000 10 H 4.709392 4.173202 2.519010 1.114264 0.000000 11 H 4.800615 4.233006 2.488634 1.109511 1.773219 12 C 3.500912 2.190767 3.540487 1.542655 2.179207 13 H 4.126518 2.515367 4.174303 2.178773 2.911195 14 H 4.135334 2.490463 4.230653 2.176901 2.272595 15 C 5.877487 4.958132 5.043393 3.807987 2.932319 16 H 6.823261 5.913922 5.997674 4.884351 3.956370 17 H 6.069128 4.860538 4.941627 3.403413 2.529643 18 O 4.989815 3.953926 5.303264 3.934103 3.402003 19 O 5.524138 5.215552 4.035470 3.422142 2.488860 20 C 3.993159 3.674668 4.576549 3.677010 3.316795 21 H 3.460495 3.261120 5.081382 4.202130 4.082817 22 C 4.380218 4.491812 3.758305 3.369785 2.811639 23 H 4.354443 5.001841 3.334045 3.603807 3.161115 11 12 13 14 15 11 H 0.000000 12 C 2.177441 0.000000 13 H 2.278324 1.110107 0.000000 14 H 2.855175 1.113061 1.773575 0.000000 15 C 4.591726 3.826144 4.663916 2.992161 0.000000 16 H 5.630421 4.905696 5.711105 4.018021 1.097880 17 H 3.988255 3.413132 4.061669 2.545272 1.097073 18 O 4.870913 3.467076 4.354208 2.596224 1.457319 19 O 4.259065 3.930419 4.897678 3.456268 1.457462 20 C 4.753954 3.404764 4.460439 2.928331 2.290744 21 H 5.290141 3.651713 4.651711 3.287197 3.262672 22 C 4.403172 3.684321 4.775135 3.403069 2.291056 23 H 4.588723 4.195706 5.281981 4.157202 3.263002 16 17 18 19 20 16 H 0.000000 17 H 1.863921 0.000000 18 O 2.083568 2.083610 0.000000 19 O 2.083716 2.083763 2.332313 0.000000 20 C 2.984911 3.011617 1.405667 2.260956 0.000000 21 H 3.892110 3.914835 2.068685 3.322602 1.068377 22 C 2.984952 3.012208 2.261011 1.406041 1.344426 23 H 3.892141 3.915532 3.322667 2.069055 2.244621 21 22 23 21 H 0.000000 22 C 2.244452 0.000000 23 H 2.898271 1.068380 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): 1.8009107 0.7886421 0.7540705 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 363.4946889051 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000210 -0.000005 -0.000157 Rot= 1.000000 -0.000009 0.000098 0.000003 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) = -0.582469310433E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9984 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=1.22D-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=3.92D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.27D-05 Max=1.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.84D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.11D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.34D-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 0.000385411 -0.000014107 0.000114005 2 6 0.000317191 0.000005904 0.000072423 3 6 0.000178392 -0.000018997 -0.000067063 4 6 0.000243617 0.000014359 0.000008939 5 1 0.000036936 0.000005645 0.000033046 6 1 0.000031163 -0.000000929 0.000014257 7 1 0.000010601 -0.000003103 -0.000008457 8 1 0.000022881 0.000003131 0.000004962 9 6 0.000019867 -0.000021038 -0.000168096 10 1 0.000029807 0.000010394 -0.000031842 11 1 -0.000027855 0.000004428 -0.000034205 12 6 0.000070640 -0.000010006 -0.000118559 13 1 0.000001664 -0.000004603 -0.000009192 14 1 0.000008912 0.000002472 -0.000012769 15 6 -0.000324896 0.000003456 -0.000074658 16 1 -0.000017256 0.000000329 -0.000015492 17 1 -0.000039100 0.000000311 -0.000010518 18 8 -0.000338877 -0.000000680 -0.000003014 19 8 -0.000324059 0.000012213 0.000004141 20 6 -0.000136807 0.000005782 0.000132828 21 1 -0.000008608 -0.000001881 0.000019246 22 6 -0.000131554 0.000004304 0.000130926 23 1 -0.000008071 0.000002616 0.000019094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385411 RMS 0.000109414 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 = 0.000000018 at pt 9 Maximum DWI gradient std dev = 0.027359760 at pt 191 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 = 11.34546 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363979 -0.667515 -0.629319 2 6 0 2.308006 0.792330 -0.577839 3 6 0 1.657115 1.422833 0.411280 4 6 0 1.744479 -1.414525 0.296871 5 1 0 2.937835 -1.109605 -1.440443 6 1 0 2.825490 1.332777 -1.366949 7 1 0 1.614537 2.509399 0.471055 8 1 0 1.784152 -2.502672 0.278943 9 6 0 0.937497 -0.834297 1.419097 10 1 0 -0.110875 -1.194227 1.304686 11 1 0 1.298885 -1.259519 2.378042 12 6 0 0.936450 0.705485 1.513044 13 1 0 1.379324 1.015196 2.482773 14 1 0 -0.116003 1.067238 1.530504 15 6 0 -2.648426 -0.050217 0.359489 16 1 0 -3.716459 -0.060426 0.105464 17 1 0 -2.403351 -0.090094 1.428097 18 8 0 -2.051335 1.152468 -0.206961 19 8 0 -2.005754 -1.177350 -0.304440 20 6 0 -1.138180 0.716793 -1.182743 21 1 0 -0.636050 1.524728 -1.669150 22 6 0 -1.112401 -0.626167 -1.239913 23 1 0 -0.580373 -1.370360 -1.791829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461824 0.000000 3 C 2.439684 1.341473 0.000000 4 C 1.341504 2.439854 2.841007 0.000000 5 H 1.087509 2.181313 3.388563 2.129633 0.000000 6 H 2.181343 1.087459 2.129626 3.388886 2.446068 7 H 3.444599 2.128239 1.089041 3.929936 4.301410 8 H 2.128131 3.444638 3.929789 1.089018 2.495577 9 C 2.501735 2.917527 2.574526 1.499091 3.500588 10 H 3.184762 3.652574 3.282220 2.122866 4.103356 11 H 3.244860 3.737063 3.345369 2.133976 4.158059 12 C 2.917651 2.502099 1.499276 2.574185 4.002896 13 H 3.672353 3.206161 2.129418 3.288624 4.726030 14 H 3.718133 3.224361 2.126748 3.338022 4.784464 15 C 5.146164 5.114166 4.550851 4.600312 5.963923 16 H 6.154689 6.122767 5.582909 5.629570 6.911602 17 H 5.224348 5.196089 4.450870 4.498698 6.147861 18 O 4.794342 4.389886 3.769339 4.609935 5.615182 19 O 4.411354 4.750043 4.548606 3.805532 5.072885 20 C 3.806272 3.499688 3.294401 3.878337 4.473929 21 H 3.858413 3.224102 3.097931 4.262788 4.445748 22 C 3.529837 3.761603 3.820347 3.338409 4.083912 23 H 3.242627 3.807064 4.202615 3.125629 3.545315 6 7 8 9 10 6 H 0.000000 7 H 2.495817 0.000000 8 H 4.301629 5.018618 0.000000 9 C 4.002847 3.540829 2.190947 0.000000 10 H 4.705914 4.169992 2.520973 1.114326 0.000000 11 H 4.803694 4.235679 2.487394 1.109500 1.773070 12 C 3.500903 2.190810 3.540321 1.542646 2.179268 13 H 4.124635 2.516938 4.170869 2.178817 2.913783 14 H 4.137406 2.489384 4.233350 2.176720 2.272717 15 C 5.903984 4.973624 5.066436 3.820523 2.939613 16 H 6.848804 5.929349 6.020912 4.897327 3.965334 17 H 6.097346 4.880237 4.967522 3.422745 2.547506 18 O 5.016124 3.967315 5.320442 3.940103 3.399623 19 O 5.547124 5.224942 4.057117 3.427972 2.485989 20 C 4.015477 3.677763 4.587102 3.672042 3.300706 21 H 3.480005 3.258097 5.086491 4.192651 4.063524 22 C 4.400067 4.493926 3.770704 3.363886 2.792979 23 H 4.368911 4.999080 3.340839 3.591843 3.136855 11 12 13 14 15 11 H 0.000000 12 C 2.177343 0.000000 13 H 2.278545 1.110150 0.000000 14 H 2.852022 1.113027 1.773564 0.000000 15 C 4.595458 3.840979 4.676132 3.005520 0.000000 16 H 5.635256 4.921125 5.724995 4.033069 1.097874 17 H 3.997062 3.434303 4.079539 2.565514 1.097076 18 O 4.870718 3.476359 4.361529 2.602222 1.457339 19 O 4.257123 3.937624 4.902507 3.460687 1.457484 20 C 4.745976 3.401689 4.456780 2.920509 2.290770 21 H 5.279751 3.642839 4.643255 3.273764 3.262742 22 C 4.393749 3.681014 4.770865 3.396416 2.291109 23 H 4.575120 4.187132 5.272904 4.146737 3.263095 16 17 18 19 20 16 H 0.000000 17 H 1.863999 0.000000 18 O 2.083593 2.083577 0.000000 19 O 2.083760 2.083722 2.332302 0.000000 20 C 2.985142 3.011347 1.405637 2.260947 0.000000 21 H 3.892414 3.914581 2.068720 3.322612 1.068403 22 C 2.985167 3.012010 2.261002 1.406056 1.344423 23 H 3.892388 3.915387 3.322679 2.069128 2.244625 21 22 23 21 H 0.000000 22 C 2.244439 0.000000 23 H 2.898222 1.068405 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): 1.8071924 0.7832189 0.7480451 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 363.1993153351 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000204 -0.000008 -0.000163 Rot= 1.000000 -0.000007 0.000098 0.000001 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) = -0.583133365755E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.73D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.68D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.06D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.29D-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 0.000355567 -0.000015294 0.000110869 2 6 0.000283459 0.000004396 0.000067199 3 6 0.000156675 -0.000021253 -0.000071363 4 6 0.000226256 0.000013464 0.000014766 5 1 0.000032698 0.000006261 0.000033519 6 1 0.000027573 -0.000000955 0.000013038 7 1 0.000008616 -0.000003854 -0.000009211 8 1 0.000021377 0.000003459 0.000005810 9 6 0.000018499 -0.000023581 -0.000157136 10 1 0.000031482 0.000009988 -0.000029070 11 1 -0.000026904 0.000005240 -0.000035373 12 6 0.000062008 -0.000011587 -0.000111442 13 1 0.000001749 -0.000004264 -0.000008773 14 1 0.000007847 0.000002064 -0.000011400 15 6 -0.000293566 0.000002989 -0.000067604 16 1 -0.000014693 0.000000372 -0.000013858 17 1 -0.000035598 0.000000064 -0.000010366 18 8 -0.000306634 0.000000559 0.000002190 19 8 -0.000292549 0.000013642 0.000001302 20 6 -0.000126320 0.000009094 0.000123461 21 1 -0.000008328 -0.000001526 0.000018070 22 6 -0.000121445 0.000007827 0.000118204 23 1 -0.000007768 0.000002896 0.000017167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355567 RMS 0.000099909 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 = 0.000000019 at pt 15 Maximum DWI gradient std dev = 0.031645262 at pt 191 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.60336 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380914 -0.667796 -0.624670 2 6 0 2.321567 0.792016 -0.575665 3 6 0 1.663573 1.422544 0.408727 4 6 0 1.755330 -1.414799 0.297431 5 1 0 2.962141 -1.109823 -1.430580 6 1 0 2.842296 1.332406 -1.362686 7 1 0 1.618282 2.509092 0.466679 8 1 0 1.797137 -2.502885 0.281174 9 6 0 0.938173 -0.834538 1.412246 10 1 0 -0.109756 -1.192373 1.287179 11 1 0 1.288976 -1.261468 2.374346 12 6 0 0.939194 0.705121 1.508017 13 1 0 1.380827 1.013079 2.478923 14 1 0 -0.112791 1.068173 1.524181 15 6 0 -2.662103 -0.050093 0.356642 16 1 0 -3.728842 -0.060250 0.097262 17 1 0 -2.422240 -0.090204 1.426426 18 8 0 -2.062154 1.152723 -0.206554 19 8 0 -2.016037 -1.177063 -0.304311 20 6 0 -1.143722 0.717286 -1.177431 21 1 0 -0.638935 1.525314 -1.660983 22 6 0 -1.117720 -0.625655 -1.234904 23 1 0 -0.582848 -1.369689 -1.784327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461839 0.000000 3 C 2.439674 1.341473 0.000000 4 C 1.341507 2.439867 2.841007 0.000000 5 H 1.087521 2.181331 3.388541 2.129654 0.000000 6 H 2.181364 1.087466 2.129652 3.388897 2.446110 7 H 3.444600 2.128248 1.089034 3.929929 4.301406 8 H 2.128121 3.444643 3.929771 1.089010 2.495587 9 C 2.501666 2.917404 2.574427 1.499086 3.500555 10 H 3.183362 3.649564 3.279355 2.123116 4.102387 11 H 3.246363 3.739734 3.347821 2.134144 4.159319 12 C 2.917502 2.502047 1.499287 2.574035 4.002711 13 H 3.668488 3.203805 2.129159 3.285384 4.721385 14 H 3.721521 3.226719 2.127272 3.340649 4.788474 15 C 5.174607 5.139583 4.569776 4.623812 5.995774 16 H 6.182186 6.147084 5.601235 5.652522 6.942993 17 H 5.254608 5.224021 4.474147 4.525624 6.180102 18 O 4.819747 4.413996 3.785818 4.628104 5.644545 19 O 4.437924 4.771343 4.561350 3.826463 5.104435 20 C 3.827147 3.517944 3.300635 3.889152 4.501169 21 H 3.873392 3.237316 3.097710 4.267570 4.468197 22 C 3.551704 3.777973 3.825210 3.350405 4.113146 23 H 3.259041 3.816996 4.201483 3.130947 3.572060 6 7 8 9 10 6 H 0.000000 7 H 2.495872 0.000000 8 H 4.301637 5.018596 0.000000 9 C 4.002697 3.540693 2.191010 0.000000 10 H 4.702224 4.166554 2.523040 1.114380 0.000000 11 H 4.806911 4.238485 2.486104 1.109490 1.772895 12 C 3.500889 2.190857 3.540129 1.542635 2.179346 13 H 4.122599 2.518643 4.167183 2.178859 2.916523 14 H 4.139609 2.488207 4.236194 2.176549 2.272937 15 C 5.930076 4.988309 5.089863 3.832968 2.947062 16 H 6.873922 5.943881 6.044563 4.910167 3.974341 17 H 6.125219 4.899314 4.993573 3.441891 2.565492 18 O 5.042078 3.979772 5.338115 3.946097 3.397436 19 O 5.569650 5.233588 4.079325 3.433839 2.483341 20 C 4.037453 3.679990 4.598443 3.667271 3.284842 21 H 3.499310 3.254196 5.092426 4.183409 4.044442 22 C 4.419509 4.495300 3.784029 3.358234 2.774539 23 H 4.383003 4.995692 3.348844 3.580220 3.112781 11 12 13 14 15 11 H 0.000000 12 C 2.177233 0.000000 13 H 2.278802 1.110196 0.000000 14 H 2.848677 1.112987 1.773546 0.000000 15 C 4.598867 3.855561 4.688251 3.018718 0.000000 16 H 5.639728 4.936252 5.738734 4.047871 1.097868 17 H 4.005438 3.455205 4.097354 2.585527 1.097078 18 O 4.870260 3.485425 4.368684 2.608181 1.457360 19 O 4.255048 3.944685 4.907321 3.465084 1.457505 20 C 4.737996 3.398576 4.453062 2.912842 2.290793 21 H 5.269428 3.633974 4.634721 3.260533 3.262809 22 C 4.384419 3.677700 4.766623 3.389909 2.291159 23 H 4.561797 4.178634 5.263924 4.136466 3.263186 16 17 18 19 20 16 H 0.000000 17 H 1.864077 0.000000 18 O 2.083617 2.083544 0.000000 19 O 2.083803 2.083678 2.332293 0.000000 20 C 2.985340 3.011100 1.405605 2.260937 0.000000 21 H 3.892681 3.914354 2.068752 3.322621 1.068429 22 C 2.985349 3.011836 2.260992 1.406069 1.344422 23 H 3.892594 3.915275 3.322691 2.069199 2.244631 21 22 23 21 H 0.000000 22 C 2.244425 0.000000 23 H 2.898172 1.068429 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): 1.8135512 0.7778589 0.7421023 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 362.9072332787 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000203 -0.000012 -0.000165 Rot= 1.000000 -0.000005 0.000097 -0.000001 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) = -0.583738392971E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.44D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=4.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.01D-08 Max=5.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.23D-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 0.000326124 -0.000015986 0.000107240 2 6 0.000250702 0.000002486 0.000061928 3 6 0.000137118 -0.000023253 -0.000074287 4 6 0.000210094 0.000012118 0.000021977 5 1 0.000028494 0.000006868 0.000033659 6 1 0.000024100 -0.000000994 0.000011646 7 1 0.000006889 -0.000004730 -0.000009854 8 1 0.000019926 0.000003857 0.000006767 9 6 0.000020123 -0.000025827 -0.000143572 10 1 0.000032896 0.000009409 -0.000026024 11 1 -0.000025336 0.000005944 -0.000035876 12 6 0.000055705 -0.000012801 -0.000102686 13 1 0.000002011 -0.000003826 -0.000008165 14 1 0.000006927 0.000001633 -0.000009969 15 6 -0.000263133 0.000002287 -0.000060341 16 1 -0.000012606 0.000000413 -0.000012109 17 1 -0.000031931 -0.000000242 -0.000009886 18 8 -0.000276988 0.000001808 0.000006629 19 8 -0.000263611 0.000014701 -0.000003600 20 6 -0.000118101 0.000012542 0.000112028 21 1 -0.000008218 -0.000001106 0.000016625 22 6 -0.000113582 0.000011583 0.000103009 23 1 -0.000007604 0.000003118 0.000014861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326124 RMS 0.000090813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 19 Maximum DWI gradient std dev = 0.036105209 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.86126 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398037 -0.668203 -0.619715 2 6 0 2.334861 0.791561 -0.573611 3 6 0 1.669634 1.422147 0.405870 4 6 0 1.766541 -1.415171 0.298381 5 1 0 2.986791 -1.110174 -1.420188 6 1 0 2.858583 1.331852 -1.358720 7 1 0 1.621250 2.508665 0.461671 8 1 0 1.810767 -2.503180 0.284075 9 6 0 0.939024 -0.834851 1.405491 10 1 0 -0.108286 -1.190713 1.269652 11 1 0 1.279084 -1.263341 2.370737 12 6 0 0.941941 0.704685 1.502962 13 1 0 1.382614 1.011027 2.474870 14 1 0 -0.109601 1.068921 1.518144 15 6 0 -2.675594 -0.050012 0.353875 16 1 0 -3.741064 -0.060083 0.089352 17 1 0 -2.440741 -0.090543 1.424756 18 8 0 -2.072930 1.153043 -0.205960 19 8 0 -2.026264 -1.176696 -0.304405 20 6 0 -1.149465 0.718022 -1.172190 21 1 0 -0.642166 1.526231 -1.652854 22 6 0 -1.123235 -0.624891 -1.230205 23 1 0 -0.585663 -1.368664 -1.777388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461857 0.000000 3 C 2.439664 1.341474 0.000000 4 C 1.341510 2.439882 2.841007 0.000000 5 H 1.087532 2.181353 3.388516 2.129675 0.000000 6 H 2.181388 1.087472 2.129679 3.388905 2.446162 7 H 3.444603 2.128262 1.089025 3.929919 4.301406 8 H 2.128112 3.444650 3.929751 1.089001 2.495599 9 C 2.501590 2.917263 2.574311 1.499082 3.500517 10 H 3.181883 3.646368 3.276303 2.123376 4.101370 11 H 3.247930 3.742522 3.350384 2.134321 4.160630 12 C 2.917327 2.501985 1.499300 2.573862 4.002491 13 H 3.664336 3.201278 2.128888 3.281911 4.716393 14 H 3.725089 3.229205 2.127815 3.343417 4.792692 15 C 5.203054 5.164605 4.588133 4.647505 6.027757 16 H 6.209762 6.171036 5.618971 5.675708 6.974628 17 H 5.284631 5.251472 4.496837 4.552426 6.212203 18 O 4.845376 4.437844 3.801780 4.646678 5.674264 19 O 4.464574 4.792277 4.573635 3.847803 5.136158 20 C 3.848587 3.536133 3.306567 3.900793 4.529064 21 H 3.889184 3.250723 3.097354 4.273293 4.491558 22 C 3.574063 3.794190 3.829781 3.363320 4.142935 23 H 3.276174 3.826894 4.200192 3.137490 3.599561 6 7 8 9 10 6 H 0.000000 7 H 2.495937 0.000000 8 H 4.301647 5.018570 0.000000 9 C 4.002521 3.540527 2.191080 0.000000 10 H 4.698296 4.162875 2.525212 1.114428 0.000000 11 H 4.810269 4.241420 2.484763 1.109479 1.772698 12 C 3.500868 2.190912 3.539907 1.542621 2.179437 13 H 4.120416 2.520484 4.163238 2.178901 2.919417 14 H 4.141931 2.486935 4.239179 2.176385 2.273257 15 C 5.955640 5.002132 5.113740 3.845430 2.954812 16 H 6.898531 5.957474 6.068728 4.922978 3.983529 17 H 6.152543 4.917641 5.019690 3.460806 2.583559 18 O 5.067607 3.991292 5.356416 3.952260 3.395651 19 O 5.591612 5.241481 4.102276 3.439990 2.481227 20 C 4.059067 3.681408 4.610838 3.663010 3.269543 21 H 3.518457 3.249530 5.099483 4.174728 4.025898 22 C 4.438494 4.495978 3.798603 3.353191 2.756730 23 H 4.396692 4.991747 3.358517 3.569362 3.089338 11 12 13 14 15 11 H 0.000000 12 C 2.177113 0.000000 13 H 2.279103 1.110245 0.000000 14 H 2.845137 1.112941 1.773522 0.000000 15 C 4.602106 3.869952 4.700370 3.031807 0.000000 16 H 5.643973 4.951130 5.752395 4.062465 1.097861 17 H 4.013406 3.475779 4.115123 2.605243 1.097081 18 O 4.869730 3.494407 4.375820 2.614244 1.457381 19 O 4.253142 3.951760 4.912326 3.469594 1.457525 20 C 4.730325 3.395672 4.449530 2.905571 2.290812 21 H 5.259487 3.625398 4.626368 3.247767 3.262872 22 C 4.375562 3.674632 4.762677 3.383767 2.291204 23 H 4.549211 4.170497 5.255354 4.126620 3.263271 16 17 18 19 20 16 H 0.000000 17 H 1.864155 0.000000 18 O 2.083639 2.083513 0.000000 19 O 2.083845 2.083631 2.332285 0.000000 20 C 2.985518 3.010864 1.405571 2.260926 0.000000 21 H 3.892922 3.914143 2.068782 3.322628 1.068453 22 C 2.985509 3.011672 2.260983 1.406079 1.344422 23 H 3.892770 3.915180 3.322703 2.069266 2.244638 21 22 23 21 H 0.000000 22 C 2.244412 0.000000 23 H 2.898124 1.068453 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): 1.8199007 0.7725245 0.7362225 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 362.6148735455 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000205 -0.000016 -0.000163 Rot= 1.000000 -0.000002 0.000094 -0.000003 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) = -0.584286437108E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=9.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.11D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.74D-07 Max=3.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.98D-08 Max=5.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.14D-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 0.000297360 -0.000016081 0.000103003 2 6 0.000218998 0.000000152 0.000056496 3 6 0.000119329 -0.000024952 -0.000076226 4 6 0.000194716 0.000010406 0.000030261 5 1 0.000024320 0.000007519 0.000033552 6 1 0.000020788 -0.000001052 0.000010103 7 1 0.000005406 -0.000005773 -0.000010399 8 1 0.000018537 0.000004370 0.000007835 9 6 0.000023341 -0.000027823 -0.000128524 10 1 0.000034083 0.000008785 -0.000022915 11 1 -0.000023464 0.000006549 -0.000035945 12 6 0.000051175 -0.000013681 -0.000092757 13 1 0.000002440 -0.000003341 -0.000007416 14 1 0.000006128 0.000001217 -0.000008473 15 6 -0.000233726 0.000001275 -0.000052926 16 1 -0.000010957 0.000000450 -0.000010329 17 1 -0.000028193 -0.000000585 -0.000009103 18 8 -0.000249517 0.000003046 0.000010636 19 8 -0.000236600 0.000015461 -0.000009871 20 6 -0.000111335 0.000015984 0.000099306 21 1 -0.000008192 -0.000000636 0.000015000 22 6 -0.000107154 0.000015417 0.000086390 23 1 -0.000007483 0.000003294 0.000012303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297360 RMS 0.000082134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 19 Maximum DWI gradient std dev = 0.040934031 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 12.11915 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415335 -0.668762 -0.614417 2 6 0 2.347817 0.790932 -0.571714 3 6 0 1.675275 1.421623 0.402694 4 6 0 1.778190 -1.415655 0.299835 5 1 0 3.011752 -1.110687 -1.409237 6 1 0 2.874199 1.331068 -1.355155 7 1 0 1.623387 2.508096 0.455966 8 1 0 1.825174 -2.503566 0.287823 9 6 0 0.940137 -0.835240 1.398937 10 1 0 -0.106372 -1.189256 1.252203 11 1 0 1.269297 -1.265120 2.367325 12 6 0 0.944775 0.704177 1.497949 13 1 0 1.384855 1.009068 2.470643 14 1 0 -0.106352 1.069471 1.512550 15 6 0 -2.688847 -0.050000 0.351220 16 1 0 -3.753103 -0.059945 0.081880 17 1 0 -2.458683 -0.091183 1.423097 18 8 0 -2.083680 1.153429 -0.205160 19 8 0 -2.036442 -1.176242 -0.304815 20 6 0 -1.155502 0.719053 -1.167101 21 1 0 -0.645884 1.527556 -1.644859 22 6 0 -1.129030 -0.623821 -1.225961 23 1 0 -0.588946 -1.367204 -1.771242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461879 0.000000 3 C 2.439654 1.341474 0.000000 4 C 1.341514 2.439897 2.841006 0.000000 5 H 1.087543 2.181378 3.388489 2.129696 0.000000 6 H 2.181415 1.087477 2.129707 3.388910 2.446225 7 H 3.444609 2.128280 1.089015 3.929906 4.301410 8 H 2.128106 3.444659 3.929729 1.088992 2.495615 9 C 2.501503 2.917098 2.574171 1.499080 3.500471 10 H 3.180281 3.642919 3.273014 2.123637 4.100260 11 H 3.249590 3.745465 3.353086 2.134514 4.162021 12 C 2.917122 2.501911 1.499314 2.573664 4.002232 13 H 3.659863 3.198564 2.128605 3.278170 4.711011 14 H 3.728853 3.231824 2.128376 3.346345 4.797134 15 C 5.231443 5.189119 4.605854 4.671411 6.059793 16 H 6.237397 6.194546 5.636067 5.699181 7.006479 17 H 5.314236 5.278242 4.518784 4.578978 6.243969 18 O 4.871243 4.461382 3.817219 4.665753 5.704336 19 O 4.491293 4.812768 4.585446 3.869669 5.168008 20 C 3.870707 3.554279 3.312275 3.913494 4.557695 21 H 3.905981 3.264429 3.097010 4.280241 4.515988 22 C 3.597017 3.810253 3.834121 3.377423 4.173332 23 H 3.294203 3.836795 4.198839 3.145638 3.627929 6 7 8 9 10 6 H 0.000000 7 H 2.496014 0.000000 8 H 4.301657 5.018540 0.000000 9 C 4.002313 3.540328 2.191159 0.000000 10 H 4.694055 4.158903 2.527510 1.114468 0.000000 11 H 4.813810 4.244506 2.483360 1.109468 1.772489 12 C 3.500839 2.190974 3.539650 1.542605 2.179539 13 H 4.118077 2.522480 4.158988 2.178944 2.922495 14 H 4.144376 2.485561 4.242327 2.176228 2.273681 15 C 5.980514 5.014997 5.138132 3.857958 2.962913 16 H 6.922508 5.970044 6.093511 4.935811 3.992950 17 H 6.179087 4.935068 5.045777 3.479394 2.601603 18 O 5.092603 4.001820 5.375480 3.958712 3.394382 19 O 5.612862 5.248570 4.126147 3.446604 2.479848 20 C 4.080248 3.682018 4.624555 3.659520 3.255050 21 H 3.537446 3.244151 5.107968 4.166888 4.008130 22 C 4.456919 4.495952 3.814749 3.349066 2.739862 23 H 4.409895 4.987266 3.370319 3.559651 3.066882 11 12 13 14 15 11 H 0.000000 12 C 2.176984 0.000000 13 H 2.279465 1.110297 0.000000 14 H 2.841366 1.112888 1.773495 0.000000 15 C 4.605225 3.884197 4.712603 3.044862 0.000000 16 H 5.648027 4.965803 5.766072 4.076910 1.097854 17 H 4.020886 3.495959 4.132879 2.624611 1.097083 18 O 4.869241 3.503420 4.383092 2.620574 1.457404 19 O 4.251605 3.958989 4.917725 3.474377 1.457545 20 C 4.723215 3.393212 4.446426 2.898973 2.290827 21 H 5.250198 3.617374 4.618450 3.235764 3.262930 22 C 4.367487 3.672048 4.759288 3.378247 2.291244 23 H 4.537755 4.162996 5.247489 4.117472 3.263350 16 17 18 19 20 16 H 0.000000 17 H 1.864232 0.000000 18 O 2.083661 2.083484 0.000000 19 O 2.083885 2.083583 2.332280 0.000000 20 C 2.985686 3.010629 1.405534 2.260914 0.000000 21 H 3.893147 3.913937 2.068806 3.322633 1.068476 22 C 2.985659 3.011509 2.260974 1.406085 1.344423 23 H 3.892927 3.915092 3.322714 2.069328 2.244646 21 22 23 21 H 0.000000 22 C 2.244399 0.000000 23 H 2.898077 1.068476 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): 1.8261564 0.7671918 0.7303972 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 362.3195831386 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000209 -0.000020 -0.000159 Rot= 1.000000 0.000001 0.000090 -0.000006 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) = -0.584780073389E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=9.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=8.68D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.95D-08 Max=5.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.04D-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 0.000269712 -0.000015442 0.000098288 2 6 0.000188501 -0.000002665 0.000050729 3 6 0.000102896 -0.000026329 -0.000077496 4 6 0.000179768 0.000008412 0.000039347 5 1 0.000020276 0.000008263 0.000033301 6 1 0.000017648 -0.000001157 0.000008408 7 1 0.000004099 -0.000007046 -0.000010888 8 1 0.000017170 0.000005107 0.000008998 9 6 0.000026766 -0.000029718 -0.000113138 10 1 0.000035257 0.000008279 -0.000019950 11 1 -0.000021650 0.000007127 -0.000035979 12 6 0.000048018 -0.000014313 -0.000082049 13 1 0.000003041 -0.000002891 -0.000006600 14 1 0.000005467 0.000000852 -0.000006888 15 6 -0.000205546 0.000000037 -0.000045475 16 1 -0.000009698 0.000000472 -0.000008584 17 1 -0.000024477 -0.000000955 -0.000008079 18 8 -0.000223949 0.000004167 0.000014421 19 8 -0.000211094 0.000015926 -0.000016693 20 6 -0.000105331 0.000019279 0.000086111 21 1 -0.000008174 -0.000000142 0.000013296 22 6 -0.000101365 0.000019294 0.000069272 23 1 -0.000007334 0.000003442 0.000009646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269712 RMS 0.000073936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 7 Maximum DWI gradient std dev = 0.046526504 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 12.37702 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432793 -0.669499 -0.608732 2 6 0 2.360325 0.790094 -0.570031 3 6 0 1.680438 1.420950 0.399160 4 6 0 1.790345 -1.416263 0.301912 5 1 0 3.037012 -1.111394 -1.397668 6 1 0 2.888933 1.329998 -1.352137 7 1 0 1.624577 2.507356 0.449463 8 1 0 1.840502 -2.504048 0.292624 9 6 0 0.941543 -0.835703 1.392657 10 1 0 -0.103981 -1.187959 1.234816 11 1 0 1.259553 -1.266827 2.364199 12 6 0 0.947783 0.703599 1.493061 13 1 0 1.387801 1.007191 2.466252 14 1 0 -0.102947 1.069845 1.507643 15 6 0 -2.701789 -0.050086 0.348715 16 1 0 -3.764920 -0.059865 0.074993 17 1 0 -2.475882 -0.092202 1.421464 18 8 0 -2.094402 1.153884 -0.204125 19 8 0 -2.046549 -1.175692 -0.305627 20 6 0 -1.161902 0.720434 -1.162239 21 1 0 -0.650208 1.529373 -1.637076 22 6 0 -1.135162 -0.622384 -1.222307 23 1 0 -0.592790 -1.365217 -1.766111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461904 0.000000 3 C 2.439644 1.341476 0.000000 4 C 1.341517 2.439913 2.841005 0.000000 5 H 1.087552 2.181408 3.388458 2.129717 0.000000 6 H 2.181445 1.087480 2.129736 3.388912 2.446302 7 H 3.444619 2.128305 1.089004 3.929890 4.301420 8 H 2.128103 3.444672 3.929705 1.088981 2.495638 9 C 2.501402 2.916900 2.574001 1.499080 3.500416 10 H 3.178473 3.639089 3.269384 2.123888 4.098984 11 H 3.251402 3.748644 3.355989 2.134737 4.163552 12 C 2.916880 2.501820 1.499331 2.573434 4.001923 13 H 3.654973 3.195614 2.128309 3.274071 4.705122 14 H 3.732873 3.234610 2.128960 3.349489 4.801872 15 C 5.259687 5.212964 4.622813 4.695518 6.091803 16 H 6.265044 6.217484 5.652416 5.722960 7.038517 17 H 5.343226 5.304093 4.539794 4.605131 6.275210 18 O 4.897339 4.484509 3.832061 4.685401 5.734757 19 O 4.518032 4.832676 4.596705 3.892137 5.199931 20 C 3.893599 3.572344 3.317768 3.927463 4.587145 21 H 3.923956 3.278479 3.096760 4.288676 4.541647 22 C 3.620635 3.826093 3.838225 3.392945 4.204393 23 H 3.313262 3.846668 4.197462 3.155733 3.657273 6 7 8 9 10 6 H 0.000000 7 H 2.496104 0.000000 8 H 4.301669 5.018505 0.000000 9 C 4.002060 3.540083 2.191250 0.000000 10 H 4.689346 4.154521 2.529986 1.114504 0.000000 11 H 4.817628 4.247813 2.481863 1.109455 1.772273 12 C 3.500799 2.191047 3.539350 1.542585 2.179654 13 H 4.115544 2.524677 4.154323 2.178993 2.925839 14 H 4.146971 2.484053 4.245701 2.176073 2.274229 15 C 6.004474 5.026738 5.163088 3.870513 2.971285 16 H 6.945659 5.981431 6.118999 4.948632 4.002532 17 H 6.204576 4.951389 5.071731 3.497488 2.619435 18 O 5.116891 4.011217 5.395433 3.965492 3.393605 19 O 5.633174 5.254728 4.151096 3.453760 2.479251 20 C 4.100841 3.681730 4.639864 3.656984 3.241455 21 H 3.556186 3.238015 5.118190 4.160113 3.991243 22 C 4.474594 4.495136 3.832786 3.346079 2.724089 23 H 4.422437 4.982198 3.384706 3.551391 3.045638 11 12 13 14 15 11 H 0.000000 12 C 2.176846 0.000000 13 H 2.279917 1.110353 0.000000 14 H 2.837275 1.112827 1.773468 0.000000 15 C 4.608129 3.898326 4.725097 3.057995 0.000000 16 H 5.651773 4.980298 5.779901 4.091304 1.097847 17 H 4.027650 3.515667 4.150699 2.643596 1.097086 18 O 4.868792 3.512561 4.390691 2.627376 1.457427 19 O 4.250480 3.966490 4.923723 3.479651 1.457563 20 C 4.716822 3.391412 4.444002 2.893396 2.290837 21 H 5.241767 3.610158 4.611232 3.224891 3.262981 22 C 4.360389 3.670166 4.756714 3.373683 2.291279 23 H 4.527727 4.156389 5.240606 4.109371 3.263423 16 17 18 19 20 16 H 0.000000 17 H 1.864309 0.000000 18 O 2.083680 2.083458 0.000000 19 O 2.083924 2.083535 2.332277 0.000000 20 C 2.985851 3.010389 1.405495 2.260901 0.000000 21 H 3.893365 3.913728 2.068825 3.322635 1.068497 22 C 2.985807 3.011337 2.260966 1.406086 1.344427 23 H 3.893072 3.915001 3.322726 2.069383 2.244657 21 22 23 21 H 0.000000 22 C 2.244387 0.000000 23 H 2.898034 1.068498 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): 1.8322382 0.7618539 0.7246325 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 362.0200116998 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000215 -0.000025 -0.000152 Rot= 1.000000 0.000005 0.000085 -0.000009 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) = -0.585222672723E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=8.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.69D-07 Max=3.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.93D-08 Max=5.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.93D-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 0.000243748 -0.000013928 0.000093343 2 6 0.000159382 -0.000006114 0.000044522 3 6 0.000087367 -0.000027393 -0.000078457 4 6 0.000165052 0.000006259 0.000049125 5 1 0.000016377 0.000009211 0.000033101 6 1 0.000014685 -0.000001354 0.000006569 7 1 0.000002896 -0.000008681 -0.000011370 8 1 0.000015812 0.000006220 0.000010271 9 6 0.000029270 -0.000031789 -0.000098503 10 1 0.000036818 0.000008083 -0.000017257 11 1 -0.000020254 0.000007809 -0.000036545 12 6 0.000045964 -0.000014835 -0.000070849 13 1 0.000003821 -0.000002575 -0.000005831 14 1 0.000005009 0.000000552 -0.000005170 15 6 -0.000178828 -0.000001371 -0.000038141 16 1 -0.000008754 0.000000462 -0.000006942 17 1 -0.000020885 -0.000001328 -0.000006904 18 8 -0.000200123 0.000005116 0.000018121 19 8 -0.000186860 0.000016203 -0.000023402 20 6 -0.000099593 0.000022309 0.000073160 21 1 -0.000008118 0.000000350 0.000011602 22 6 -0.000095665 0.000023203 0.000052521 23 1 -0.000007120 0.000003593 0.000007035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243748 RMS 0.000066328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 7 Maximum DWI gradient std dev = 0.053649187 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 12.63488 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450389 -0.670443 -0.602609 2 6 0 2.372227 0.789005 -0.568647 3 6 0 1.685010 1.420101 0.395207 4 6 0 1.803058 -1.417008 0.304741 5 1 0 3.062594 -1.112320 -1.385386 6 1 0 2.902491 1.328575 -1.349865 7 1 0 1.624615 2.506407 0.442011 8 1 0 1.856909 -2.504627 0.298715 9 6 0 0.943207 -0.836239 1.386691 10 1 0 -0.101147 -1.186727 1.217343 11 1 0 1.249626 -1.268527 2.361418 12 6 0 0.951059 0.702945 1.488396 13 1 0 1.391817 1.005330 2.461696 14 1 0 -0.099265 1.070104 1.503790 15 6 0 -2.714316 -0.050302 0.346406 16 1 0 -3.776443 -0.059877 0.068835 17 1 0 -2.492135 -0.093677 1.419886 18 8 0 -2.105064 1.154411 -0.202813 19 8 0 -2.056522 -1.175036 -0.306912 20 6 0 -1.168698 0.722227 -1.157661 21 1 0 -0.655224 1.531774 -1.629574 22 6 0 -1.141647 -0.620516 -1.219372 23 1 0 -0.597247 -1.362604 -1.762206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461934 0.000000 3 C 2.439635 1.341478 0.000000 4 C 1.341522 2.439929 2.841005 0.000000 5 H 1.087561 2.181446 3.388422 2.129740 0.000000 6 H 2.181481 1.087482 2.129768 3.388908 2.446398 7 H 3.444635 2.128338 1.088990 3.929869 4.301436 8 H 2.128106 3.444689 3.929676 1.088968 2.495674 9 C 2.501280 2.916653 2.573788 1.499084 3.500348 10 H 3.176336 3.634674 3.265244 2.124116 4.097437 11 H 3.253459 3.752193 3.359206 2.135007 4.165309 12 C 2.916588 2.501709 1.499352 2.573158 4.001548 13 H 3.649488 3.192332 2.127998 3.269449 4.698508 14 H 3.737266 3.237635 2.129575 3.352950 4.807043 15 C 5.287664 5.235903 4.638808 4.719777 6.123698 16 H 6.292620 6.239641 5.667832 5.747024 7.070702 17 H 5.371377 5.328734 4.559609 4.630706 6.305727 18 O 4.923625 4.507049 3.846152 4.705659 5.765522 19 O 4.544700 4.851781 4.607252 3.915230 5.231863 20 C 3.917321 3.590201 3.322962 3.942877 4.617495 21 H 3.943254 3.292830 3.096596 4.298842 4.568702 22 C 3.644944 3.841550 3.842002 3.410075 4.236163 23 H 3.333443 3.856395 4.196019 3.168075 3.687692 6 7 8 9 10 6 H 0.000000 7 H 2.496212 0.000000 8 H 4.301685 5.018462 0.000000 9 C 4.001743 3.539777 2.191361 0.000000 10 H 4.683924 4.149534 2.532730 1.114538 0.000000 11 H 4.821879 4.251454 2.480218 1.109441 1.772057 12 C 3.500745 2.191134 3.538986 1.542561 2.179787 13 H 4.112739 2.527163 4.149048 2.179051 2.929585 14 H 4.149782 2.482358 4.249414 2.175914 2.274938 15 C 6.027202 5.037085 5.188649 3.882958 2.979706 16 H 6.967687 5.991369 6.145266 4.961308 4.012064 17 H 6.228668 4.966317 5.097439 3.514836 2.636780 18 O 5.140201 4.019229 5.416393 3.972552 3.393148 19 O 5.652223 5.259722 4.177264 3.461423 2.479311 20 C 4.120580 3.680333 4.657028 3.655501 3.228686 21 H 3.574473 3.230950 5.130463 4.154555 3.975197 22 C 4.491218 4.493334 3.853025 3.344356 2.709394 23 H 4.434032 4.976394 3.402131 3.544801 3.025684 11 12 13 14 15 11 H 0.000000 12 C 2.176698 0.000000 13 H 2.280504 1.110413 0.000000 14 H 2.832706 1.112754 1.773444 0.000000 15 C 4.610551 3.912352 4.738052 3.071375 0.000000 16 H 5.654921 4.994630 5.794079 4.105800 1.097839 17 H 4.033303 3.534811 4.168725 2.662190 1.097089 18 O 4.868249 3.521917 4.398865 2.634926 1.457451 19 O 4.249628 3.974354 4.930540 3.485707 1.457582 20 C 4.711190 3.390481 4.442537 2.889296 2.290842 21 H 5.234325 3.604003 4.604999 3.215619 3.263025 22 C 4.354327 3.669193 4.755216 3.370515 2.291308 23 H 4.519300 4.150923 5.234963 4.102778 3.263489 16 17 18 19 20 16 H 0.000000 17 H 1.864383 0.000000 18 O 2.083697 2.083434 0.000000 19 O 2.083961 2.083489 2.332277 0.000000 20 C 2.986019 3.010138 1.405453 2.260887 0.000000 21 H 3.893579 3.913508 2.068837 3.322634 1.068516 22 C 2.985957 3.011156 2.260958 1.406084 1.344432 23 H 3.893211 3.914905 3.322737 2.069431 2.244671 21 22 23 21 H 0.000000 22 C 2.244377 0.000000 23 H 2.897996 1.068520 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): 1.8380714 0.7565250 0.7189523 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 361.7163650221 Hartrees. Integral buffers will 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\exo_IRC2_PM6.chk" B after Tr= 0.000222 -0.000030 -0.000143 Rot= 1.000000 0.000010 0.000079 -0.000012 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) = -0.585618545817E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9984 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.12D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.67D-07 Max=3.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.90D-08 Max=4.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.83D-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 0.000220024 -0.000011316 0.000088459 2 6 0.000131785 -0.000010484 0.000037745 3 6 0.000072267 -0.000028192 -0.000079364 4 6 0.000150545 0.000004035 0.000059709 5 1 0.000012602 0.000010517 0.000033186 6 1 0.000011892 -0.000001740 0.000004628 7 1 0.000001731 -0.000010905 -0.000011879 8 1 0.000014457 0.000007937 0.000011692 9 6 0.000030197 -0.000034433 -0.000085402 10 1 0.000039324 0.000008388 -0.000014875 11 1 -0.000019565 0.000008787 -0.000038310 12 6 0.000044836 -0.000015351 -0.000059329 13 1 0.000004742 -0.000002507 -0.000005338 14 1 0.000004949 0.000000276 -0.000003283 15 6 -0.000153838 -0.000002888 -0.000031121 16 1 -0.000008049 0.000000430 -0.000005439 17 1 -0.000017491 -0.000001712 -0.000005702 18 8 -0.000178033 0.000005855 0.000021721 19 8 -0.000163877 0.000016465 -0.000029533 20 6 -0.000093836 0.000025019 0.000061075 21 1 -0.000007995 0.000000817 0.000010012 22 6 -0.000089821 0.000027202 0.000036759 23 1 -0.000006844 0.000003798 0.000004590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220024 RMS 0.000059454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 21 Maximum DWI gradient std dev = 0.063529376 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 12.89270 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001451 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005381 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05318 -12.89270 2 -0.05314 -12.63488 3 -0.05310 -12.37702 4 -0.05305 -12.11915 5 -0.05299 -11.86126 6 -0.05293 -11.60336 7 -0.05287 -11.34546 8 -0.05279 -11.08757 9 -0.05271 -10.82968 10 -0.05263 -10.57180 11 -0.05254 -10.31393 12 -0.05244 -10.05608 13 -0.05233 -9.79825 14 -0.05221 -9.54042 15 -0.05207 -9.28261 16 -0.05193 -9.02479 17 -0.05176 -8.76697 18 -0.05158 -8.50914 19 -0.05138 -8.25130 20 -0.05115 -7.99346 21 -0.05089 -7.73561 22 -0.05059 -7.47775 23 -0.05026 -7.21989 24 -0.04989 -6.96203 25 -0.04947 -6.70418 26 -0.04899 -6.44632 27 -0.04845 -6.18847 28 -0.04784 -5.93062 29 -0.04716 -5.67276 30 -0.04639 -5.41491 31 -0.04552 -5.15704 32 -0.04455 -4.89918 33 -0.04346 -4.64131 34 -0.04225 -4.38343 35 -0.04089 -4.12556 36 -0.03938 -3.86767 37 -0.03770 -3.60979 38 -0.03584 -3.35190 39 -0.03379 -3.09401 40 -0.03153 -2.83613 41 -0.02907 -2.57825 42 -0.02638 -2.32037 43 -0.02348 -2.06250 44 -0.02036 -1.80464 45 -0.01704 -1.54679 46 -0.01357 -1.28895 47 -0.01002 -1.03113 48 -0.00654 -0.77332 49 -0.00337 -0.51553 50 -0.00096 -0.25776 51 0.00000 0.00000 52 -0.00133 0.25787 53 -0.00530 0.51572 54 -0.01148 0.77358 55 -0.01916 1.03144 56 -0.02775 1.28929 57 -0.03682 1.54714 58 -0.04611 1.80500 59 -0.05537 2.06287 60 -0.06442 2.32074 61 -0.07308 2.57860 62 -0.08117 2.83646 63 -0.08849 3.09431 64 -0.09484 3.35213 65 -0.10002 3.60987 66 -0.10386 3.86733 67 -0.10626 4.12349 68 -0.10748 4.37583 69 -0.10806 4.63010 70 -0.10825 4.87002 71 -0.10829 5.12204 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450389 -0.670443 -0.602609 2 6 0 2.372227 0.789005 -0.568647 3 6 0 1.685010 1.420101 0.395207 4 6 0 1.803058 -1.417008 0.304741 5 1 0 3.062594 -1.112320 -1.385386 6 1 0 2.902491 1.328575 -1.349865 7 1 0 1.624615 2.506407 0.442011 8 1 0 1.856909 -2.504627 0.298715 9 6 0 0.943207 -0.836239 1.386691 10 1 0 -0.101147 -1.186727 1.217343 11 1 0 1.249626 -1.268527 2.361418 12 6 0 0.951059 0.702945 1.488396 13 1 0 1.391817 1.005330 2.461696 14 1 0 -0.099265 1.070104 1.503790 15 6 0 -2.714316 -0.050302 0.346406 16 1 0 -3.776443 -0.059877 0.068835 17 1 0 -2.492135 -0.093677 1.419886 18 8 0 -2.105064 1.154411 -0.202813 19 8 0 -2.056522 -1.175036 -0.306912 20 6 0 -1.168698 0.722227 -1.157661 21 1 0 -0.655224 1.531774 -1.629574 22 6 0 -1.141647 -0.620516 -1.219372 23 1 0 -0.597247 -1.362604 -1.762206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461934 0.000000 3 C 2.439635 1.341478 0.000000 4 C 1.341522 2.439929 2.841005 0.000000 5 H 1.087561 2.181446 3.388422 2.129740 0.000000 6 H 2.181481 1.087482 2.129768 3.388908 2.446398 7 H 3.444635 2.128338 1.088990 3.929869 4.301436 8 H 2.128106 3.444689 3.929676 1.088968 2.495674 9 C 2.501280 2.916653 2.573788 1.499084 3.500348 10 H 3.176336 3.634674 3.265244 2.124116 4.097437 11 H 3.253459 3.752193 3.359206 2.135007 4.165309 12 C 2.916588 2.501709 1.499352 2.573158 4.001548 13 H 3.649488 3.192332 2.127998 3.269449 4.698508 14 H 3.737266 3.237635 2.129575 3.352950 4.807043 15 C 5.287664 5.235903 4.638808 4.719777 6.123698 16 H 6.292620 6.239641 5.667832 5.747024 7.070702 17 H 5.371377 5.328734 4.559609 4.630706 6.305727 18 O 4.923625 4.507049 3.846152 4.705659 5.765522 19 O 4.544700 4.851781 4.607252 3.915230 5.231863 20 C 3.917321 3.590201 3.322962 3.942877 4.617495 21 H 3.943254 3.292830 3.096596 4.298842 4.568702 22 C 3.644944 3.841550 3.842002 3.410075 4.236163 23 H 3.333443 3.856395 4.196019 3.168075 3.687692 6 7 8 9 10 6 H 0.000000 7 H 2.496212 0.000000 8 H 4.301685 5.018462 0.000000 9 C 4.001743 3.539777 2.191361 0.000000 10 H 4.683924 4.149534 2.532730 1.114538 0.000000 11 H 4.821879 4.251454 2.480218 1.109441 1.772057 12 C 3.500745 2.191134 3.538986 1.542561 2.179787 13 H 4.112739 2.527163 4.149048 2.179051 2.929585 14 H 4.149782 2.482358 4.249414 2.175914 2.274938 15 C 6.027202 5.037085 5.188649 3.882958 2.979706 16 H 6.967687 5.991369 6.145266 4.961308 4.012064 17 H 6.228668 4.966317 5.097439 3.514836 2.636780 18 O 5.140201 4.019229 5.416393 3.972552 3.393148 19 O 5.652223 5.259722 4.177264 3.461423 2.479311 20 C 4.120580 3.680333 4.657028 3.655501 3.228686 21 H 3.574473 3.230950 5.130463 4.154555 3.975197 22 C 4.491218 4.493334 3.853025 3.344356 2.709394 23 H 4.434032 4.976394 3.402131 3.544801 3.025684 11 12 13 14 15 11 H 0.000000 12 C 2.176698 0.000000 13 H 2.280504 1.110413 0.000000 14 H 2.832706 1.112754 1.773444 0.000000 15 C 4.610551 3.912352 4.738052 3.071375 0.000000 16 H 5.654921 4.994630 5.794079 4.105800 1.097839 17 H 4.033303 3.534811 4.168725 2.662190 1.097089 18 O 4.868249 3.521917 4.398865 2.634926 1.457451 19 O 4.249628 3.974354 4.930540 3.485707 1.457582 20 C 4.711190 3.390481 4.442537 2.889296 2.290842 21 H 5.234325 3.604003 4.604999 3.215619 3.263025 22 C 4.354327 3.669193 4.755216 3.370515 2.291308 23 H 4.519300 4.150923 5.234963 4.102778 3.263489 16 17 18 19 20 16 H 0.000000 17 H 1.864383 0.000000 18 O 2.083697 2.083434 0.000000 19 O 2.083961 2.083489 2.332277 0.000000 20 C 2.986019 3.010138 1.405453 2.260887 0.000000 21 H 3.893579 3.913508 2.068837 3.322634 1.068516 22 C 2.985957 3.011156 2.260958 1.406084 1.344432 23 H 3.893211 3.914905 3.322737 2.069431 2.244671 21 22 23 21 H 0.000000 22 C 2.244377 0.000000 23 H 2.897996 1.068520 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): 1.8380714 0.7565250 0.7189523 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18176 -1.07161 -1.07102 -0.97907 -0.95259 Alpha occ. eigenvalues -- -0.94959 -0.88644 -0.81329 -0.79708 -0.76053 Alpha occ. eigenvalues -- -0.65982 -0.63984 -0.63058 -0.58922 -0.58287 Alpha occ. eigenvalues -- -0.57705 -0.56614 -0.53406 -0.51171 -0.50740 Alpha occ. eigenvalues -- -0.49510 -0.48343 -0.47048 -0.46679 -0.45171 Alpha occ. eigenvalues -- -0.42729 -0.41663 -0.41442 -0.32257 -0.32169 Alpha virt. eigenvalues -- 0.02108 0.02983 0.04898 0.07071 0.07977 Alpha virt. eigenvalues -- 0.09948 0.14825 0.15190 0.15414 0.16894 Alpha virt. eigenvalues -- 0.17164 0.17302 0.18004 0.18266 0.20032 Alpha virt. eigenvalues -- 0.20447 0.20605 0.21052 0.21652 0.22089 Alpha virt. eigenvalues -- 0.22250 0.22974 0.23258 0.23802 0.24083 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18176 -1.07161 -1.07102 -0.97907 -0.95259 1 1 C 1S 0.00827 -0.24548 -0.25665 -0.00933 0.40680 2 1PX -0.00376 0.05200 0.05305 -0.00098 0.00779 3 1PY 0.00075 -0.02511 -0.02977 0.00045 0.07194 4 1PZ 0.00314 -0.06761 -0.07015 -0.00644 -0.01403 5 2 C 1S 0.00834 -0.24164 -0.26100 -0.00554 0.40423 6 1PX -0.00367 0.04505 0.04975 -0.00240 0.01616 7 1PY -0.00122 0.03622 0.03549 0.00231 -0.07172 8 1PZ 0.00309 -0.06606 -0.07145 -0.00572 -0.01848 9 3 C 1S 0.01321 -0.24734 -0.27269 -0.00985 0.06163 10 1PX -0.00393 -0.00772 -0.00561 -0.00270 0.13385 11 1PY -0.00461 0.08059 0.08509 0.00449 -0.01875 12 1PZ 0.00119 0.00700 0.00774 -0.00758 -0.19039 13 4 C 1S 0.01338 -0.25747 -0.26188 -0.01520 0.06705 14 1PX -0.00446 0.00393 0.00041 -0.00215 0.13700 15 1PY 0.00428 -0.08097 -0.08574 -0.00398 0.04197 16 1PZ 0.00166 0.00284 0.00395 -0.00599 -0.18406 17 5 H 1S 0.00199 -0.07430 -0.07748 -0.00220 0.18013 18 6 H 1S 0.00207 -0.07282 -0.07924 -0.00030 0.17916 19 7 H 1S 0.00465 -0.07815 -0.08835 -0.00182 0.01092 20 8 H 1S 0.00454 -0.08323 -0.08294 -0.00474 0.01352 21 9 C 1S 0.02467 -0.25619 -0.25816 -0.02515 -0.39476 22 1PX -0.00606 -0.03283 -0.03860 -0.00434 0.04520 23 1PY 0.00311 -0.03569 -0.04337 -0.00390 -0.06967 24 1PZ -0.00436 0.04472 0.04414 -0.00374 -0.06573 25 10 H 1S 0.02434 -0.10411 -0.09247 -0.00726 -0.18253 26 11 H 1S 0.00824 -0.09661 -0.09732 -0.01273 -0.18833 27 12 C 1S 0.02300 -0.24619 -0.26847 -0.02514 -0.39824 28 1PX -0.00529 -0.03306 -0.03281 -0.00302 0.04434 29 1PY -0.00340 0.03570 0.03134 0.00455 0.07529 30 1PZ -0.00433 0.04851 0.05357 -0.00355 -0.05612 31 13 H 1S 0.00748 -0.09427 -0.10275 -0.01268 -0.18598 32 14 H 1S 0.02013 -0.08847 -0.10526 -0.00964 -0.18843 33 15 C 1S 0.33039 0.01533 0.01674 -0.42717 0.00409 34 1PX 0.14201 -0.00167 0.00580 0.02033 -0.00281 35 1PY 0.00909 0.17963 -0.16942 0.00122 -0.00077 36 1PZ -0.13587 -0.00094 -0.01695 -0.02474 -0.01513 37 16 H 1S 0.10189 0.00672 0.00728 -0.19308 0.00477 38 17 H 1S 0.10205 0.00031 0.00068 -0.19745 -0.01161 39 18 O 1S 0.47991 0.47905 -0.40731 -0.14108 0.02298 40 1PX 0.05108 0.02855 -0.03769 0.19144 -0.00866 41 1PY -0.21394 -0.07137 0.05147 0.07074 -0.00245 42 1PZ -0.05924 -0.03923 0.03383 -0.18803 -0.00595 43 19 O 1S 0.47943 -0.43263 0.45665 -0.14016 0.02802 44 1PX 0.04199 -0.03740 0.02258 0.19346 -0.01101 45 1PY 0.22015 -0.05983 0.07285 -0.04552 0.00367 46 1PZ -0.03964 0.03020 -0.03113 -0.19303 -0.00597 47 20 C 1S 0.29926 0.10487 -0.11354 0.46551 -0.00947 48 1PX -0.12602 -0.08963 0.05717 0.04497 -0.01012 49 1PY -0.08462 0.08152 -0.07442 -0.12546 0.00647 50 1PZ 0.12511 0.08070 -0.07165 -0.04848 -0.00155 51 21 H 1S 0.06384 0.03654 -0.05206 0.18883 -0.00271 52 22 C 1S 0.29899 -0.11922 0.09813 0.46512 -0.01053 53 1PX -0.12866 0.05810 -0.08284 0.03959 -0.01136 54 1PY 0.06787 0.08780 -0.08706 0.13132 -0.00595 55 1PZ 0.13220 -0.06891 0.06916 -0.03634 -0.00200 56 23 H 1S 0.06377 -0.05396 0.03349 0.18831 -0.00411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94959 -0.88644 -0.81329 -0.79708 -0.76053 1 1 C 1S -0.26469 0.00588 0.02910 -0.28355 -0.21065 2 1PX 0.05719 -0.00047 0.00090 -0.01440 -0.12661 3 1PY 0.18751 0.00270 -0.02316 0.17830 -0.25319 4 1PZ -0.08271 -0.00551 0.00605 0.00710 0.18456 5 2 C 1S 0.26870 0.00566 -0.03470 0.28243 -0.21067 6 1PX -0.07070 -0.00041 -0.00095 -0.00866 -0.14728 7 1PY 0.17591 -0.00262 -0.01786 0.17969 0.22962 8 1PZ 0.09487 -0.00628 -0.00407 -0.00109 0.19981 9 3 C 1S 0.46975 -0.00990 -0.01503 0.02503 0.36083 10 1PX 0.01901 0.00068 -0.02185 0.17821 -0.01513 11 1PY -0.00037 0.00100 0.00223 0.00078 0.14590 12 1PZ -0.02617 -0.00919 0.01839 -0.26554 0.01657 13 4 C 1S -0.46956 -0.00809 0.02176 -0.02450 0.36054 14 1PX -0.01451 0.00103 0.02134 -0.19420 -0.00153 15 1PY -0.00345 -0.00034 0.00156 -0.03181 -0.14717 16 1PZ 0.02597 -0.00806 -0.01614 0.25250 0.00839 17 5 H 1S -0.11338 0.00419 0.01603 -0.17655 -0.15803 18 6 H 1S 0.11535 0.00435 -0.01901 0.17610 -0.15823 19 7 H 1S 0.21525 -0.00416 -0.00324 -0.00232 0.25257 20 8 H 1S -0.21515 -0.00344 0.00890 0.00274 0.25231 21 9 C 1S -0.23355 -0.01685 -0.02046 0.35753 -0.14471 22 1PX -0.05422 -0.00781 0.01010 -0.02041 0.11867 23 1PY 0.13467 -0.00279 0.01059 -0.19768 -0.15521 24 1PZ 0.07298 -0.00311 -0.00051 0.01289 -0.15767 25 10 H 1S -0.10513 0.00174 -0.02045 0.20122 -0.08766 26 11 H 1S -0.10696 -0.00965 -0.01009 0.20620 -0.09216 27 12 C 1S 0.22843 -0.01976 0.02107 -0.35672 -0.14498 28 1PX 0.04473 -0.00769 -0.00622 0.01589 0.10554 29 1PY 0.14415 0.00157 0.01166 -0.19447 0.17414 30 1PZ -0.06319 -0.00212 0.00205 -0.04029 -0.14671 31 13 H 1S 0.10337 -0.01131 0.01083 -0.20489 -0.08885 32 14 H 1S 0.10431 -0.00029 0.01714 -0.20197 -0.09121 33 15 C 1S 0.00361 0.47918 0.00057 0.00007 0.00963 34 1PX -0.00021 -0.09293 0.00597 0.00156 -0.01212 35 1PY -0.01059 -0.00571 -0.29903 -0.02390 0.00343 36 1PZ -0.00057 0.08904 -0.01334 0.00129 -0.01120 37 16 H 1S 0.00180 0.25004 0.00037 -0.00080 0.01265 38 17 H 1S 0.00150 0.25179 0.00019 0.00155 -0.00730 39 18 O 1S -0.01608 -0.36594 -0.13442 -0.00335 0.00238 40 1PX 0.00679 -0.10745 0.28482 0.01842 -0.01403 41 1PY 0.00316 -0.17872 0.08347 0.00721 -0.00277 42 1PZ -0.00136 0.09810 -0.27911 -0.02800 -0.00117 43 19 O 1S 0.01747 -0.36654 0.13402 0.00480 0.00135 44 1PX -0.01045 -0.11420 -0.28795 -0.01540 -0.00914 45 1PY 0.00424 0.16457 0.04660 0.00060 0.00167 46 1PZ 0.00350 0.11326 0.28506 0.03362 -0.00858 47 20 C 1S 0.00835 0.21548 0.35529 0.02746 -0.00175 48 1PX 0.00774 0.11549 0.00213 -0.00121 0.00047 49 1PY 0.00833 -0.21156 0.26069 0.02406 0.00041 50 1PZ -0.00092 -0.12451 0.00615 -0.00106 -0.00705 51 21 H 1S 0.01316 0.07710 0.26982 0.02370 0.00344 52 22 C 1S -0.01156 0.21579 -0.35514 -0.03200 0.00444 53 1PX -0.00761 0.10643 -0.01299 0.00483 -0.00127 54 1PY 0.00735 0.22624 0.26005 0.01926 -0.00420 55 1PZ 0.00119 -0.10461 0.01662 0.00603 -0.00732 56 23 H 1S -0.01362 0.07725 -0.26960 -0.02280 0.00687 11 12 13 14 15 O O O O O Eigenvalues -- -0.65982 -0.63984 -0.63058 -0.58922 -0.58287 1 1 C 1S -0.00393 0.02231 -0.02927 0.22987 -0.02814 2 1PX -0.00156 0.05904 -0.20149 0.10262 -0.02958 3 1PY 0.01128 -0.07766 0.15702 -0.09988 0.01609 4 1PZ 0.02810 -0.10716 0.24379 -0.16805 0.02860 5 2 C 1S 0.00298 0.00533 -0.03951 -0.22884 0.03156 6 1PX 0.00138 0.04405 -0.18185 -0.11422 0.00199 7 1PY -0.00904 0.07922 -0.19409 -0.11634 0.01013 8 1PZ 0.02718 -0.09764 0.24397 0.13616 -0.01280 9 3 C 1S 0.00438 0.02133 -0.01832 0.23142 -0.02867 10 1PX 0.01756 -0.02527 -0.00995 -0.08661 -0.00269 11 1PY -0.02526 0.14291 -0.31839 0.20102 -0.03481 12 1PZ 0.01131 -0.02499 -0.00914 0.05323 -0.02048 13 4 C 1S 0.00736 0.00640 -0.02816 -0.23129 0.03085 14 1PX 0.01064 -0.00269 -0.03749 0.00572 -0.01389 15 1PY 0.02034 -0.12995 0.32424 0.20327 -0.01714 16 1PZ 0.01695 -0.04469 0.00057 -0.08373 -0.00727 17 5 H 1S -0.01855 0.10202 -0.24347 0.26502 -0.04452 18 6 H 1S -0.01392 0.08676 -0.25348 -0.25927 0.02604 19 7 H 1S -0.01567 0.10292 -0.21587 0.26112 -0.03937 20 8 H 1S -0.00993 0.08684 -0.22633 -0.25751 0.02718 21 9 C 1S 0.00547 -0.01820 -0.01971 0.18860 -0.03041 22 1PX 0.03578 -0.13269 0.06939 -0.20406 -0.02919 23 1PY 0.01222 -0.07357 0.14287 -0.07026 0.01177 24 1PZ 0.00305 0.01263 -0.18983 0.08658 -0.05760 25 10 H 1S -0.02910 0.11067 -0.05479 0.22099 0.01360 26 11 H 1S 0.00740 -0.00556 -0.14582 0.12143 -0.05819 27 12 C 1S 0.00617 -0.02491 -0.02510 -0.18467 0.01856 28 1PX 0.03435 -0.12614 0.08017 0.02282 -0.05895 29 1PY -0.01289 0.07114 -0.11928 -0.05040 0.01038 30 1PZ 0.00106 0.01740 -0.20407 -0.22440 -0.01249 31 13 H 1S 0.00977 -0.02036 -0.13291 -0.22422 -0.01308 32 14 H 1S -0.02652 0.10105 -0.08332 -0.11588 0.05365 33 15 C 1S -0.11677 -0.01853 -0.00072 0.01203 0.14593 34 1PX 0.21038 0.40020 0.15276 -0.05673 -0.23708 35 1PY 0.01580 -0.00698 -0.00625 -0.00210 -0.01879 36 1PZ -0.26438 0.35856 0.15949 -0.02184 0.21972 37 16 H 1S -0.15556 -0.31792 -0.12277 0.04852 0.20351 38 17 H 1S -0.20825 0.27354 0.11922 -0.01314 0.20201 39 18 O 1S -0.18742 -0.01979 0.01375 -0.01943 -0.17178 40 1PX 0.01280 0.25567 0.09428 0.00088 0.31883 41 1PY -0.33288 -0.04529 0.00609 -0.00483 -0.00488 42 1PZ -0.06463 0.25554 0.11592 -0.06736 -0.31254 43 19 O 1S -0.18724 -0.02020 0.01317 -0.02527 -0.17290 44 1PX -0.00223 0.25771 0.09155 0.02608 0.30899 45 1PY 0.33781 0.03206 -0.01189 0.00932 0.04851 46 1PZ -0.03464 0.26067 0.11949 -0.03604 -0.30799 47 20 C 1S -0.10239 -0.01283 0.00289 -0.00753 -0.02296 48 1PX -0.19265 0.12035 0.07068 -0.03545 -0.23038 49 1PY -0.29537 -0.03507 -0.00426 0.02080 0.19596 50 1PZ 0.15816 0.15392 0.04776 0.02068 0.24970 51 21 H 1S -0.29606 -0.02835 0.00561 -0.00902 -0.05871 52 22 C 1S -0.10247 -0.01376 0.00356 -0.00788 -0.01908 53 1PX -0.20401 0.11926 0.07383 -0.02522 -0.21736 54 1PY 0.27174 0.02634 0.00228 -0.02352 -0.22954 55 1PZ 0.18356 0.15806 0.04576 0.02728 0.22492 56 23 H 1S -0.29563 -0.02984 0.00900 -0.01003 -0.05154 16 17 18 19 20 O O O O O Eigenvalues -- -0.57705 -0.56614 -0.53406 -0.51171 -0.50740 1 1 C 1S 0.00390 0.04519 0.00510 0.02962 -0.00299 2 1PX 0.00437 0.12728 0.10221 -0.20000 0.00009 3 1PY -0.00164 -0.00997 0.35785 0.00674 -0.00087 4 1PZ 0.00954 0.05135 -0.16261 0.25598 -0.02021 5 2 C 1S -0.00406 -0.04363 0.00489 -0.03000 -0.00044 6 1PX -0.00712 0.06915 0.14267 0.18088 -0.02202 7 1PY -0.00266 -0.02601 -0.33680 0.04197 -0.00306 8 1PZ -0.00495 0.13537 -0.17790 -0.26516 0.00896 9 3 C 1S -0.00659 0.04736 0.02691 -0.07471 -0.00053 10 1PX -0.01138 0.16415 -0.22448 -0.03357 -0.00357 11 1PY 0.00139 0.02479 0.01382 0.45691 -0.02812 12 1PZ -0.01011 0.10604 0.34487 0.04211 -0.00954 13 4 C 1S 0.00484 -0.04642 0.02689 0.07399 -0.00814 14 1PX 0.01284 0.15850 -0.24997 -0.00782 -0.00472 15 1PY 0.00697 0.04607 -0.05285 0.46096 -0.02239 16 1PZ 0.00861 0.10873 0.32241 -0.01837 -0.00496 17 5 H 1S -0.00108 0.05032 0.02858 -0.20312 0.00981 18 6 H 1S -0.00231 -0.07569 0.02930 0.20304 -0.01343 19 7 H 1S -0.00069 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0.00381 -0.12560 0.00288 6 1PX 0.00090 0.00056 -0.00044 -0.09227 -0.02291 7 1PY 0.41392 0.02674 -0.00392 0.35746 -0.01043 8 1PZ -0.03080 0.00301 -0.00138 0.11233 -0.00523 9 3 C 1S -0.09331 0.00566 -0.00334 0.15385 0.01041 10 1PX 0.08689 -0.01257 0.00587 -0.20938 0.04334 11 1PY 0.15831 -0.00305 0.00254 -0.01290 -0.01252 12 1PZ -0.11655 0.00289 -0.00187 0.30081 0.05869 13 4 C 1S 0.09408 0.01600 -0.00140 -0.15618 0.00145 14 1PX -0.09794 -0.02492 0.00355 0.21974 0.06758 15 1PY 0.14290 0.01980 -0.00318 0.02149 0.01981 16 1PZ 0.13078 0.01538 0.00179 -0.29643 0.02176 17 5 H 1S 0.08514 0.01646 -0.00199 -0.06880 0.00142 18 6 H 1S -0.08430 0.00613 -0.00237 0.06679 0.01069 19 7 H 1S -0.08705 -0.00378 0.00086 -0.16057 0.00424 20 8 H 1S 0.08679 0.00921 -0.00253 0.15990 0.01478 21 9 C 1S -0.24662 -0.04442 0.00720 0.13169 -0.01108 22 1PX -0.19242 0.02671 -0.01660 0.22948 -0.31633 23 1PY -0.27863 -0.00117 -0.00292 -0.07254 0.02687 24 1PZ 0.18434 0.04841 -0.01056 -0.25731 -0.30318 25 10 H 1S -0.06478 0.04968 -0.02051 0.06380 -0.36577 26 11 H 1S -0.03080 -0.02580 0.01042 0.03349 0.39553 27 12 C 1S 0.24759 -0.01479 0.00822 -0.12845 -0.03019 28 1PX 0.13533 0.04966 -0.01710 -0.17034 -0.38155 29 1PY -0.25099 -0.03396 0.00613 -0.10451 -0.00160 30 1PZ -0.25503 0.01552 -0.01082 0.28661 -0.22468 31 13 H 1S 0.06016 -0.02140 0.01158 -0.06535 0.39624 32 14 H 1S 0.03068 0.05396 -0.02064 -0.03305 -0.36831 33 15 C 1S 0.03044 -0.49842 -0.08558 0.00332 -0.04222 34 1PX -0.01035 0.19786 0.50258 0.00249 0.00721 35 1PY -0.00029 0.01875 -0.00914 -0.00049 0.00228 36 1PZ 0.02141 -0.33990 0.43370 0.00749 -0.05313 37 16 H 1S -0.02510 0.43689 0.60145 0.00175 0.01997 38 17 H 1S -0.03733 0.60239 -0.41901 -0.00971 0.08547 39 18 O 1S 0.00214 -0.03104 -0.00478 0.00013 -0.00364 40 1PX 0.00386 -0.04426 -0.06117 -0.00069 0.00060 41 1PY -0.00034 0.00464 0.00190 -0.00043 0.00409 42 1PZ -0.00544 0.06005 -0.04786 0.00006 0.01473 43 19 O 1S 0.00143 -0.03087 -0.00468 0.00049 -0.00345 44 1PX 0.00167 -0.04329 -0.06072 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-0.04331 7 1PY 0.00226 -0.00312 0.04066 -0.10439 0.13852 8 1PZ 0.00678 0.01787 0.36484 -0.01084 0.07650 9 3 C 1S -0.00526 -0.02097 -0.36228 -0.07237 -0.30058 10 1PX 0.00030 0.00300 -0.09201 0.05525 -0.14191 11 1PY -0.00630 -0.00930 0.16542 -0.36013 0.04278 12 1PZ 0.00326 0.00691 0.12328 -0.09736 0.17472 13 4 C 1S -0.00263 -0.01965 -0.36009 -0.07032 0.30065 14 1PX -0.00016 0.00288 -0.07623 0.04319 0.13548 15 1PY -0.00206 0.00809 -0.17997 0.36718 0.03505 16 1PZ -0.00234 0.00629 0.11269 -0.05891 -0.15748 17 5 H 1S -0.00101 0.02081 0.28488 0.18070 0.27433 18 6 H 1S 0.00744 0.02143 0.28752 0.18334 -0.29786 19 7 H 1S 0.00528 0.02058 0.10697 0.38413 0.17445 20 8 H 1S 0.00301 0.01917 0.10536 0.38089 -0.20163 21 9 C 1S 0.00779 -0.00734 0.06863 -0.17558 -0.14342 22 1PX -0.00714 -0.00281 0.07510 -0.03339 -0.04300 23 1PY 0.00178 0.00277 -0.03679 0.07148 -0.00566 24 1PZ -0.00543 -0.01418 -0.09161 -0.10773 -0.07665 25 10 H 1S -0.00948 -0.00297 -0.00737 0.08301 0.05252 26 11 H 1S 0.00206 0.01899 -0.00822 0.23436 0.17750 27 12 C 1S -0.00741 -0.00576 0.06853 -0.17157 0.16519 28 1PX 0.01285 -0.00598 0.05445 0.14454 0.05532 29 1PY 0.00191 -0.00075 0.04933 -0.06358 -0.00741 30 1PZ 0.00660 -0.01196 -0.10162 0.01485 0.08572 31 13 H 1S -0.00659 0.01660 0.00158 0.04983 -0.20556 32 14 H 1S 0.01445 -0.00408 -0.01693 0.26184 -0.06677 33 15 C 1S 0.00556 0.06272 -0.00536 0.01134 -0.00058 34 1PX 0.00113 0.02830 -0.00094 -0.00673 0.00006 35 1PY 0.05213 -0.00224 -0.00011 -0.00252 0.00119 36 1PZ 0.00068 -0.02313 -0.00209 0.01870 -0.00048 37 16 H 1S -0.00170 -0.01720 0.00183 -0.00797 0.00029 38 17 H 1S -0.00221 -0.02010 0.00623 -0.02962 0.00111 39 18 O 1S -0.02842 -0.00051 0.00005 0.00192 -0.00029 40 1PX 0.00190 0.05869 -0.00259 -0.00434 0.00043 41 1PY 0.07002 0.04896 -0.00256 -0.00582 0.00077 42 1PZ 0.00186 -0.05698 0.00314 -0.00450 0.00118 43 19 O 1S 0.02800 -0.00508 -0.00018 0.00116 0.00024 44 1PX 0.00510 0.06014 -0.00265 -0.00324 -0.00056 45 1PY 0.06212 -0.05133 0.00168 0.00382 0.00092 46 1PZ -0.00567 -0.06074 0.00336 -0.00205 -0.00120 47 20 C 1S -0.09126 -0.30119 0.01432 0.01051 0.00052 48 1PX -0.22125 -0.10002 0.00558 0.00732 -0.00024 49 1PY -0.43469 -0.27466 0.01561 0.01475 -0.00134 50 1PZ 0.19905 0.08636 -0.00531 -0.01269 0.00281 51 21 H 1S 0.52683 0.47965 -0.02629 -0.02931 0.00214 52 22 C 1S 0.04213 -0.31360 0.01353 0.00900 -0.00098 53 1PX 0.21757 -0.14757 0.00422 0.00280 0.00028 54 1PY -0.35878 0.32073 -0.01209 -0.00828 -0.00061 55 1PZ -0.21706 0.14749 -0.00502 -0.00864 -0.00279 56 23 H 1S -0.44428 0.55836 -0.02228 -0.01996 -0.00146 51 52 53 54 55 V V V V V Eigenvalues -- 0.22250 0.22974 0.23258 0.23802 0.24083 1 1 C 1S -0.12761 0.16984 -0.25916 0.03212 0.08803 2 1PX 0.03529 0.06676 -0.09797 -0.04518 -0.27263 3 1PY 0.06051 -0.13489 -0.13667 -0.11129 0.12222 4 1PZ -0.00055 -0.08053 0.13254 0.07065 0.35942 5 2 C 1S 0.02772 0.14607 0.26895 -0.06339 -0.07164 6 1PX -0.02637 0.05146 0.10840 0.05263 0.24641 7 1PY 0.00588 0.14308 -0.11079 -0.12628 0.17902 8 1PZ -0.01543 -0.07718 -0.14279 -0.07233 -0.35895 9 3 C 1S -0.07797 -0.21103 0.20086 0.14716 0.13932 10 1PX 0.04503 0.00205 -0.05505 0.08499 0.05400 11 1PY -0.08737 -0.21583 0.27191 0.10235 -0.30024 12 1PZ 0.04726 0.00083 0.06614 -0.12046 -0.06646 13 4 C 1S 0.04206 -0.21773 -0.21225 -0.13494 -0.14505 14 1PX -0.00951 -0.02409 0.02450 -0.08420 -0.03412 15 1PY 0.10200 0.20222 0.28710 0.08864 -0.31180 16 1PZ -0.09975 0.02533 -0.04642 0.10170 0.06372 17 5 H 1S 0.09885 -0.25141 0.26231 0.00218 0.31978 18 6 H 1S -0.02564 -0.23473 -0.27323 0.03158 -0.33375 19 7 H 1S 0.13400 0.33359 -0.36345 -0.16065 0.15206 20 8 H 1S 0.05836 0.32835 0.37840 0.15370 -0.15198 21 9 C 1S -0.04806 0.22166 0.09470 -0.37414 0.06896 22 1PX 0.36426 -0.08251 -0.02510 0.14739 0.06807 23 1PY -0.01040 -0.14535 -0.12805 0.02763 0.06544 24 1PZ 0.28391 0.07016 0.01908 -0.14709 -0.09681 25 10 H 1S 0.39928 -0.22955 -0.11402 0.33571 0.01042 26 11 H 1S -0.30543 -0.20885 -0.11050 0.30412 0.02663 27 12 C 1S -0.02962 0.23065 -0.09043 0.38835 -0.08662 28 1PX -0.36315 -0.06875 0.02879 -0.13240 -0.06677 29 1PY 0.00261 0.13977 -0.12211 0.01727 0.04261 30 1PZ -0.26429 0.10822 -0.02921 0.16645 0.09560 31 13 H 1S 0.36879 -0.22241 0.09720 -0.31260 -0.00009 32 14 H 1S -0.31163 -0.23402 0.11711 -0.34618 -0.00694 33 15 C 1S 0.00214 -0.01263 0.00026 -0.00077 0.00006 34 1PX -0.00313 0.00742 0.00048 -0.00098 -0.00011 35 1PY 0.00640 0.00037 -0.00151 0.00628 0.00010 36 1PZ 0.00500 -0.01762 -0.00031 0.00044 0.00013 37 16 H 1S -0.00258 0.00897 0.00016 -0.00022 -0.00009 38 17 H 1S -0.00681 0.03117 0.00000 0.00062 -0.00020 39 18 O 1S -0.00069 -0.00133 0.00000 -0.00099 -0.00002 40 1PX 0.00223 0.00206 -0.00077 0.00308 0.00002 41 1PY 0.00244 0.00278 -0.00032 0.00335 0.00004 42 1PZ 0.00404 0.00595 -0.00183 0.00550 0.00004 43 19 O 1S 0.00164 -0.00154 -0.00009 0.00107 0.00006 44 1PX -0.00564 0.00314 0.00156 -0.00475 -0.00007 45 1PY 0.00667 -0.00427 -0.00121 0.00508 0.00017 46 1PZ -0.00799 0.00697 0.00226 -0.00696 -0.00019 47 20 C 1S 0.00160 0.00240 -0.00287 0.00232 0.00013 48 1PX -0.00441 -0.00052 -0.00137 -0.00195 -0.00012 49 1PY -0.00352 0.00081 -0.00350 -0.00242 -0.00022 50 1PZ 0.00654 0.00533 -0.00019 0.00987 0.00007 51 21 H 1S 0.00577 0.00152 0.00620 0.00675 0.00011 52 22 C 1S -0.00036 0.00276 0.00193 -0.00353 -0.00025 53 1PX 0.00660 -0.00136 0.00095 0.00193 0.00007 54 1PY -0.00551 -0.00017 -0.00220 -0.00106 -0.00019 55 1PZ -0.01457 0.00855 0.00166 -0.01260 -0.00046 56 23 H 1S -0.01548 0.00474 -0.00283 -0.00787 -0.00026 56 V Eigenvalues -- 0.24225 1 1 C 1S -0.28529 2 1PX -0.04729 3 1PY 0.22133 4 1PZ 0.04424 5 2 C 1S -0.28092 6 1PX -0.00823 7 1PY -0.20779 8 1PZ 0.01942 9 3 C 1S 0.09973 10 1PX 0.15001 11 1PY -0.00239 12 1PZ -0.21685 13 4 C 1S 0.10115 14 1PX 0.16708 15 1PY 0.00743 16 1PZ -0.21485 17 5 H 1S 0.30209 18 6 H 1S 0.27631 19 7 H 1S -0.04582 20 8 H 1S -0.06340 21 9 C 1S 0.28667 22 1PX -0.06414 23 1PY -0.16480 24 1PZ 0.05534 25 10 H 1S -0.23999 26 11 H 1S -0.22617 27 12 C 1S 0.24965 28 1PX -0.04688 29 1PY 0.15565 30 1PZ 0.07560 31 13 H 1S -0.20100 32 14 H 1S -0.20950 33 15 C 1S -0.00946 34 1PX 0.00691 35 1PY 0.00001 36 1PZ -0.01411 37 16 H 1S 0.00722 38 17 H 1S 0.02580 39 18 O 1S -0.00117 40 1PX 0.00201 41 1PY 0.00264 42 1PZ 0.00545 43 19 O 1S -0.00133 44 1PX 0.00349 45 1PY -0.00420 46 1PZ 0.00699 47 20 C 1S 0.00257 48 1PX -0.00084 49 1PY 0.00091 50 1PZ 0.00510 51 21 H 1S 0.00125 52 22 C 1S 0.00367 53 1PX -0.00096 54 1PY -0.00125 55 1PZ 0.00822 56 23 H 1S 0.00296 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10224 2 1PX 0.03594 1.04215 3 1PY -0.02307 -0.01598 0.98999 4 1PZ -0.05255 -0.00324 0.02338 1.04343 5 2 C 1S 0.26241 -0.03332 0.47231 0.02014 1.10226 6 1PX 0.01731 0.20378 0.04225 0.09042 0.03220 7 1PY -0.47356 0.04820 -0.67519 -0.01595 0.02898 8 1PZ -0.00195 0.08862 -0.01276 0.14680 -0.05184 9 3 C 1S 0.00180 0.00357 -0.00357 -0.00568 0.32197 10 1PX -0.00088 -0.00388 -0.00935 -0.00852 0.25298 11 1PY 0.01000 0.00439 0.01592 -0.00921 -0.25240 12 1PZ 0.00173 -0.01320 0.01676 0.00371 -0.35771 13 4 C 1S 0.32196 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0.02392 33 15 C 1S -0.00043 -0.00008 0.00021 -0.00045 -0.00049 34 1PX -0.00024 0.00068 0.00011 0.00050 -0.00028 35 1PY 0.00030 -0.00191 -0.00011 -0.00158 -0.00032 36 1PZ -0.00031 -0.00263 0.00007 -0.00273 -0.00034 37 16 H 1S 0.00023 -0.00001 -0.00005 0.00021 0.00029 38 17 H 1S 0.00007 -0.00014 0.00004 0.00006 0.00009 39 18 O 1S -0.00006 0.00009 0.00009 0.00012 0.00018 40 1PX 0.00030 -0.00237 -0.00010 -0.00158 0.00014 41 1PY 0.00007 -0.00003 -0.00018 -0.00002 -0.00030 42 1PZ 0.00011 -0.00146 -0.00058 -0.00096 -0.00090 43 19 O 1S 0.00010 -0.00185 0.00012 -0.00160 -0.00005 44 1PX -0.00009 -0.00183 0.00044 -0.00206 0.00034 45 1PY 0.00030 -0.00250 0.00001 -0.00212 -0.00003 46 1PZ -0.00087 0.00000 0.00030 -0.00078 0.00002 47 20 C 1S -0.00041 0.00007 -0.00019 -0.00002 -0.00226 48 1PX -0.00129 0.00603 0.00111 0.00414 -0.00052 49 1PY -0.00024 0.00149 -0.00005 0.00097 -0.00163 50 1PZ -0.00117 0.00541 0.00056 0.00313 0.00042 51 21 H 1S 0.00021 0.00030 0.00047 0.00054 0.00174 52 22 C 1S -0.00206 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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 0.861678 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854040 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.868010 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871014 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.402353 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 6.403436 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.016346 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.808765 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.019326 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.808218 Mulliken charges: 1 1 C -0.177811 2 C -0.177660 3 C -0.121001 4 C -0.120164 5 H 0.140314 6 H 0.140048 7 H 0.132757 8 H 0.132633 9 C -0.262954 10 H 0.150954 11 H 0.136832 12 C -0.258965 13 H 0.138322 14 H 0.145960 15 C 0.198204 16 H 0.131990 17 H 0.128986 18 O -0.402353 19 O -0.403436 20 C -0.016346 21 H 0.191235 22 C -0.019326 23 H 0.191782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037497 2 C -0.037612 3 C 0.011756 4 C 0.012469 9 C 0.024832 12 C 0.025317 15 C 0.459180 18 O -0.402353 19 O -0.403436 20 C 0.174889 22 C 0.172456 APT charges: 1 1 C -0.177811 2 C -0.177660 3 C -0.121001 4 C -0.120164 5 H 0.140314 6 H 0.140048 7 H 0.132757 8 H 0.132633 9 C -0.262954 10 H 0.150954 11 H 0.136832 12 C -0.258965 13 H 0.138322 14 H 0.145960 15 C 0.198204 16 H 0.131990 17 H 0.128986 18 O -0.402353 19 O -0.403436 20 C -0.016346 21 H 0.191235 22 C -0.019326 23 H 0.191782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037497 2 C -0.037612 3 C 0.011756 4 C 0.012469 9 C 0.024832 12 C 0.025317 15 C 0.459180 18 O -0.402353 19 O -0.403436 20 C 0.174889 22 C 0.172456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2707 Y= -0.0161 Z= 0.3695 Tot= 0.4584 N-N= 3.617163650221D+02 E-N=-6.473428203765D+02 KE=-3.714347403735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181760 -1.008994 2 O -1.071607 -0.979835 3 O -1.071019 -0.992900 4 O -0.979070 -0.925778 5 O -0.952594 -0.998191 6 O -0.949591 -0.984655 7 O -0.886444 -0.795739 8 O -0.813294 -0.718392 9 O -0.797076 -0.824558 10 O -0.760530 -0.785230 11 O -0.659823 -0.595851 12 O -0.639836 -0.585635 13 O -0.630584 -0.636585 14 O -0.589220 -0.649286 15 O -0.582870 -0.461407 16 O -0.577053 -0.509479 17 O -0.566135 -0.601689 18 O -0.534055 -0.496594 19 O -0.511712 -0.531220 20 O -0.507395 -0.438856 21 O -0.495100 -0.324192 22 O -0.483425 -0.508463 23 O -0.470475 -0.384528 24 O -0.466793 -0.432257 25 O -0.451715 -0.427779 26 O -0.427289 -0.445385 27 O -0.416627 -0.443185 28 O -0.414425 -0.447662 29 O -0.322570 -0.333775 30 O -0.321692 -0.303636 31 V 0.021076 -0.299111 32 V 0.029830 -0.254021 33 V 0.048984 -0.179844 34 V 0.070714 -0.142409 35 V 0.079772 -0.258067 36 V 0.099477 -0.125452 37 V 0.148250 -0.215957 38 V 0.151901 -0.098811 39 V 0.154140 -0.223730 40 V 0.168938 -0.200601 41 V 0.171643 -0.217478 42 V 0.173017 -0.267895 43 V 0.180041 -0.240915 44 V 0.182657 -0.195284 45 V 0.200318 -0.274367 46 V 0.204470 -0.224172 47 V 0.206048 -0.250761 48 V 0.210524 -0.214516 49 V 0.216516 -0.252255 50 V 0.220890 -0.256989 51 V 0.222499 -0.249930 52 V 0.229741 -0.263644 53 V 0.232579 -0.243202 54 V 0.238023 -0.260013 55 V 0.240830 -0.189610 56 V 0.242246 -0.228900 Total kinetic energy from orbitals=-3.714347403735D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.877 -0.104 77.563 -24.792 0.358 51.091 This type of calculation cannot be archived. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 5 minutes 55.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 17:16:54 2017.