Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15164. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\js5515exoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75836 0.69543 -0.97014 C -0.7587 -0.69379 -0.97167 C -2.40433 -0.00065 0.41854 O -1.81601 1.14787 -0.18452 H -0.50684 1.34596 -1.79118 H -0.50568 -1.34325 -1.79303 H -2.20062 -0.00172 1.49814 O -1.81572 -1.148 -0.18667 H -3.48768 -0.00068 0.2397 C 2.10991 -0.70275 -0.7273 C 1.19503 -1.36457 0.07735 C 0.79264 -0.78036 1.41609 C 0.79231 0.77782 1.41734 C 1.19308 1.36448 0.07907 C 2.10928 0.705 -0.72625 H 2.64975 -1.24243 -1.50301 H 1.08988 -2.44467 -0.01428 H -0.18079 -1.18526 1.71396 H -0.18096 1.18179 1.7169 H 1.08739 2.44471 -0.0104 H 2.64863 1.24635 -1.50112 H 1.50759 -1.14362 2.1674 H 1.508 1.1402 2.16834 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 -0.758363 0.695426 -0.970141 2 6 0 -0.758699 -0.693790 -0.971668 3 6 0 -2.404332 -0.000651 0.418535 4 8 0 -1.816008 1.147872 -0.184523 5 1 0 -0.506839 1.345961 -1.791184 6 1 0 -0.505675 -1.343251 -1.793025 7 1 0 -2.200616 -0.001718 1.498141 8 8 0 -1.815718 -1.147997 -0.186672 9 1 0 -3.487676 -0.000683 0.239702 10 6 0 2.109910 -0.702752 -0.727296 11 6 0 1.195030 -1.364572 0.077354 12 6 0 0.792641 -0.780357 1.416085 13 6 0 0.792311 0.777820 1.417335 14 6 0 1.193076 1.364477 0.079065 15 6 0 2.109284 0.705003 -0.726246 16 1 0 2.649751 -1.242425 -1.503011 17 1 0 1.089878 -2.444670 -0.014277 18 1 0 -0.180794 -1.185264 1.713960 19 1 0 -0.180964 1.181793 1.716902 20 1 0 1.087389 2.444713 -0.010399 21 1 0 2.648627 1.246351 -1.501121 22 1 0 1.507591 -1.143617 2.167395 23 1 0 1.507995 1.140201 2.168341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 2.263219 2.263010 0.000000 4 O 1.393024 2.264778 1.424398 0.000000 5 H 1.077298 2.212606 3.208847 2.081952 0.000000 6 H 2.212960 1.077241 3.209123 3.241905 2.689213 7 H 2.942536 2.942456 1.098658 2.073846 3.937611 8 O 2.264957 1.392771 1.424481 2.295870 3.241520 9 H 3.065524 3.065148 1.098005 2.072105 3.850109 10 C 3.200135 2.879013 4.710016 4.374042 3.489478 11 C 3.025984 2.316776 3.864206 3.930306 3.706047 12 C 3.205873 2.848774 3.438558 3.617328 4.061582 13 C 2.848056 3.206026 3.438335 3.083215 3.507872 14 C 2.314428 3.024885 3.862662 3.028363 2.527427 15 C 2.878016 3.200341 4.709692 3.987169 2.896380 16 H 3.956571 3.492973 5.547801 5.234017 4.092291 17 H 3.766945 2.720187 4.286031 4.623799 4.480601 18 H 3.327909 2.790720 2.832941 3.423695 4.335832 19 H 2.791083 3.328663 2.833248 2.507975 3.527012 20 H 2.718071 3.765937 4.284379 3.184624 2.630592 21 H 3.491853 3.956556 5.547296 4.655759 3.170335 22 H 4.284946 3.897708 4.434865 4.672125 5.091785 23 H 3.896700 4.284983 4.435050 4.072471 4.447441 6 7 8 9 10 6 H 0.000000 7 H 3.937551 0.000000 8 O 2.081996 2.073812 0.000000 9 H 3.850558 1.800054 2.072093 0.000000 10 C 2.896084 4.901495 3.987615 5.723719 0.000000 11 C 2.528076 3.925101 3.030052 4.879988 1.386533 12 C 3.507258 3.093962 3.083428 4.506981 2.517003 13 C 4.060803 3.093836 3.617102 4.506792 2.920206 14 C 3.704358 3.923953 3.928865 4.878412 2.400883 15 C 3.488749 4.901285 4.373830 5.723374 1.407756 16 H 3.170329 5.837151 4.656402 6.499768 1.088306 17 H 2.631132 4.368383 3.186467 5.195342 2.140827 18 H 3.525543 2.350966 2.507343 3.809480 3.382288 19 H 4.335997 2.351074 3.424023 3.809818 3.843659 20 H 4.479317 4.367115 4.622409 5.193624 3.386152 21 H 4.091561 5.836815 5.233646 6.499213 2.165184 22 H 4.447249 3.937338 4.072595 5.474942 2.989379 23 H 5.090660 3.937886 4.672152 5.475216 3.484751 11 12 13 14 15 11 C 0.000000 12 C 1.515066 0.000000 13 C 2.558823 1.558178 0.000000 14 C 2.729050 2.558961 1.515172 0.000000 15 C 2.400994 2.920518 2.516875 1.386675 0.000000 16 H 2.151438 3.490485 4.007480 3.379468 2.165166 17 H 1.089066 2.214548 3.538715 3.811688 3.386226 18 H 2.145582 1.095561 2.211022 3.325895 3.843458 19 H 3.326477 2.210979 1.095536 2.145663 3.382534 20 H 3.811816 3.538758 2.214504 1.089075 2.140864 21 H 3.379563 4.007782 3.490389 2.151644 1.088292 22 H 2.124803 1.098899 2.183148 3.278807 3.486056 23 H 3.277814 2.183154 1.098878 2.124747 2.988240 16 17 18 19 20 16 H 0.000000 17 H 2.468790 0.000000 18 H 4.285342 2.487471 0.000000 19 H 4.925203 4.214648 2.367059 0.000000 20 H 4.273623 4.889385 4.214076 2.487419 0.000000 21 H 2.488777 4.273645 4.924949 4.285607 2.468965 22 H 3.845279 2.574280 1.748709 2.908899 4.218468 23 H 4.523200 4.217813 2.909683 1.748745 2.574018 21 22 23 21 H 0.000000 22 H 4.524591 0.000000 23 H 3.844120 2.283818 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): 1.9100698 1.0127064 0.9486475 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.433098379314 1.314164685688 -1.833300800284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.433733327294 -1.311073093735 -1.836186412089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.543529012533 -0.001230211713 0.790916527027 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 O4 Shell 4 SP 6 bf 13 - 16 -3.431757775129 2.169163715608 -0.348697935218 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 H5 Shell 5 S 6 bf 17 - 17 -0.957786903466 2.543497675545 -3.384847213607 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 -0.955587262247 -2.538376517725 -3.388326199417 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 -4.158561563646 -0.003246549496 2.831076198447 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 O8 Shell 8 SP 6 bf 20 - 23 -3.431209754551 -2.169399931374 -0.352758956678 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 H9 Shell 9 S 6 bf 24 - 24 -6.590752480238 -0.001290682949 0.452971133505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.987152065037 -1.328008819338 -1.374390257543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 2.258279420582 -2.578667368604 0.146177875283 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 C12 Shell 12 SP 6 bf 33 - 36 1.497874411697 -1.474661015880 2.676012830887 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 C13 Shell 13 SP 6 bf 37 - 40 1.497250802073 1.469866780681 2.678374988553 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 C14 Shell 14 SP 6 bf 41 - 44 2.254586895719 2.578487844621 0.149411196697 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 C15 Shell 15 SP 6 bf 45 - 48 3.985969096478 1.332262592863 -1.372406045104 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 49 - 49 5.007303710340 -2.347842990650 -2.840279164715 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 50 - 50 2.059570938257 -4.619756785282 -0.026979619999 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 H18 Shell 18 S 6 bf 51 - 51 -0.341651146469 -2.239824355169 3.238915002721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -0.341972399912 2.233265115761 3.244474577004 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 H20 Shell 20 S 6 bf 53 - 53 2.054867409912 4.619838043505 -0.019651262056 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 H21 Shell 21 S 6 bf 54 - 54 5.005179658167 2.355262055448 -2.836707582323 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 H22 Shell 22 S 6 bf 55 - 55 2.848934110403 -2.161122930912 4.095782971786 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 H23 Shell 23 S 6 bf 56 - 56 2.849697559761 2.154667626442 4.097570652707 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 378.8699299322 Hartrees. Integral buffers will 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) = -0.169484744987E-02 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0000 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.20D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=9.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.36D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.41D-06 Max=1.04D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.14D-07 Max=3.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=6.01D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.82D-09 Max=1.46D-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 -- -1.19359 -1.07876 -1.07621 -0.97743 -0.95178 Alpha occ. eigenvalues -- -0.93948 -0.87947 -0.80948 -0.78869 -0.76051 Alpha occ. eigenvalues -- -0.66231 -0.64614 -0.62634 -0.59791 -0.57635 Alpha occ. eigenvalues -- -0.57411 -0.55976 -0.52285 -0.50219 -0.50190 Alpha occ. eigenvalues -- -0.49592 -0.48982 -0.47295 -0.45560 -0.44054 Alpha occ. eigenvalues -- -0.42517 -0.42261 -0.39806 -0.30827 -0.30395 Alpha virt. eigenvalues -- 0.01138 0.01222 0.06027 0.08128 0.08194 Alpha virt. eigenvalues -- 0.11309 0.14821 0.15297 0.16225 0.16991 Alpha virt. eigenvalues -- 0.17733 0.17975 0.18236 0.18550 0.19753 Alpha virt. eigenvalues -- 0.20392 0.20549 0.20635 0.21693 0.21862 Alpha virt. eigenvalues -- 0.22583 0.23261 0.23466 0.23943 0.24058 Alpha virt. eigenvalues -- 0.24266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19359 -1.07876 -1.07621 -0.97743 -0.95178 1 1 C 1S 0.28161 -0.15087 0.07758 -0.41908 -0.10914 2 1PX -0.14405 0.12074 0.06772 0.00415 0.00571 3 1PY -0.07209 -0.10559 -0.02054 0.09542 0.02355 4 1PZ 0.10711 -0.08738 -0.00362 0.05491 -0.00427 5 2 C 1S 0.28184 0.15001 0.07864 -0.41908 -0.10909 6 1PX -0.14416 -0.12118 0.06675 0.00402 0.00569 7 1PY 0.07174 -0.10617 0.01978 -0.09554 -0.02358 8 1PZ 0.10745 0.08724 -0.00295 0.05467 -0.00431 9 3 C 1S 0.34558 -0.00004 -0.07224 0.42761 0.14959 10 1PX 0.15070 -0.00003 -0.00599 -0.04123 -0.02395 11 1PY 0.00005 -0.26905 -0.00108 -0.00008 0.00003 12 1PZ -0.13807 -0.00028 0.02784 0.04191 -0.01101 13 4 O 1S 0.47809 -0.62528 -0.08947 0.07000 0.04158 14 1PX 0.06010 -0.05455 0.02965 -0.20306 -0.08045 15 1PY -0.22084 0.09167 0.02854 -0.06383 -0.03043 16 1PZ -0.02606 0.02512 -0.00792 0.19315 0.05070 17 5 H 1S 0.06373 -0.05485 0.04399 -0.18276 -0.03688 18 6 H 1S 0.06375 0.05443 0.04441 -0.18271 -0.03683 19 7 H 1S 0.10779 -0.00006 -0.01223 0.20643 0.04721 20 8 O 1S 0.47867 0.62563 -0.08461 0.07012 0.04153 21 1PX 0.06014 0.05435 0.03005 -0.20308 -0.08041 22 1PY 0.22100 0.09165 -0.02780 0.06341 0.03030 23 1PZ -0.02577 -0.02503 -0.00814 0.19332 0.05074 24 9 H 1S 0.09839 0.00002 -0.03011 0.20194 0.07750 25 10 C 1S 0.01991 0.00537 0.36151 -0.03916 0.40762 26 1PX -0.01133 -0.00409 -0.08728 0.00964 0.00077 27 1PY 0.00355 -0.00545 0.06276 -0.00897 0.09620 28 1PZ 0.00625 0.00160 0.07715 0.02497 -0.03382 29 11 C 1S 0.03555 0.02190 0.35480 0.02241 0.04634 30 1PX -0.01298 -0.00964 0.04153 0.00580 0.12361 31 1PY 0.01286 -0.00178 0.10990 0.00576 0.03124 32 1PZ 0.00244 -0.00038 0.01210 0.07207 -0.17437 33 12 C 1S 0.04522 0.01385 0.34227 0.17938 -0.36785 34 1PX -0.01089 -0.00435 0.03507 0.00188 0.03093 35 1PY 0.00713 -0.00912 0.05019 0.03011 -0.06204 36 1PZ -0.01208 -0.00531 -0.07610 0.02228 -0.05532 37 13 C 1S 0.04522 -0.01654 0.34219 0.17916 -0.36813 38 1PX -0.01089 0.00410 0.03510 0.00188 0.03086 39 1PY -0.00712 -0.00873 -0.05010 -0.03028 0.06199 40 1PZ -0.01209 0.00590 -0.07616 0.02233 -0.05512 41 14 C 1S 0.03558 -0.02471 0.35463 0.02188 0.04561 42 1PX -0.01299 0.00938 0.04180 0.00589 0.12353 43 1PY -0.01288 -0.00093 -0.10985 -0.00586 -0.03086 44 1PZ 0.00242 0.00028 0.01200 0.07211 -0.17430 45 15 C 1S 0.01991 -0.00814 0.36141 -0.03938 0.40713 46 1PX -0.01133 0.00479 -0.08722 0.00973 0.00096 47 1PY -0.00357 -0.00497 -0.06302 0.00878 -0.09649 48 1PZ 0.00624 -0.00221 0.07702 0.02493 -0.03408 49 16 H 1S 0.00471 0.00245 0.10945 -0.02239 0.17605 50 17 H 1S 0.01298 0.01290 0.11439 0.00264 0.00625 51 18 H 1S 0.03196 0.01431 0.12484 0.08410 -0.17704 52 19 H 1S 0.03194 -0.01530 0.12473 0.08401 -0.17719 53 20 H 1S 0.01299 -0.01383 0.11432 0.00240 0.00590 54 21 H 1S 0.00470 -0.00329 0.10940 -0.02249 0.17582 55 22 H 1S 0.01353 0.00480 0.13750 0.08516 -0.16736 56 23 H 1S 0.01353 -0.00587 0.13751 0.08506 -0.16746 6 7 8 9 10 O O O O O Eigenvalues -- -0.93948 -0.87947 -0.80948 -0.78869 -0.76051 1 1 C 1S 0.05865 0.25718 -0.34889 -0.03720 -0.02210 2 1PX 0.03311 0.12302 0.04047 0.01187 0.04675 3 1PY 0.04268 -0.22112 -0.23719 -0.02507 0.05394 4 1PZ 0.00071 -0.11776 0.02981 -0.01152 0.01518 5 2 C 1S -0.05908 0.25708 0.34904 0.03714 -0.02178 6 1PX -0.03291 0.12310 -0.04022 -0.01180 0.04654 7 1PY 0.04257 0.22146 -0.23718 -0.02519 -0.05420 8 1PZ -0.00055 -0.11729 -0.03031 0.01143 0.01501 9 3 C 1S 0.00042 0.42826 0.00020 -0.00001 0.02572 10 1PX -0.00006 -0.09264 -0.00013 -0.00001 -0.01950 11 1PY -0.04318 -0.00031 0.30794 0.04687 0.00022 12 1PZ 0.00001 0.09527 0.00035 0.00004 0.00720 13 4 O 1S -0.05088 -0.37045 0.10439 0.02414 0.03194 14 1PX 0.03891 -0.09063 -0.30885 -0.05671 -0.01421 15 1PY 0.01438 -0.17233 -0.07232 -0.01172 0.02637 16 1PZ -0.01887 0.08445 0.27690 0.02795 0.02247 17 5 H 1S 0.05005 0.11303 -0.24759 -0.01491 0.01457 18 6 H 1S -0.05025 0.11294 0.24774 0.01493 0.01486 19 7 H 1S 0.00020 0.23145 0.00011 -0.00001 0.00758 20 8 O 1S 0.05084 -0.37011 -0.10475 -0.02403 0.03187 21 1PX -0.03927 -0.09081 0.30881 0.05667 -0.01379 22 1PY 0.01448 0.17226 -0.07164 -0.01172 -0.02652 23 1PZ 0.01924 0.08498 -0.27709 -0.02796 0.02199 24 9 H 1S 0.00021 0.23136 0.00013 0.00000 0.02295 25 10 C 1S -0.24333 -0.04997 -0.01655 -0.28859 -0.19684 26 1PX 0.07764 -0.01568 -0.00412 0.02242 -0.17310 27 1PY 0.17382 -0.01050 0.01189 0.19341 -0.23170 28 1PZ -0.06586 -0.01006 -0.01802 0.01610 0.16055 29 11 C 1S -0.45679 -0.01949 -0.04364 -0.06177 0.37020 30 1PX -0.04190 -0.02976 -0.03161 -0.16356 -0.01872 31 1PY 0.01719 -0.00038 -0.00296 -0.00640 -0.13704 32 1PZ -0.00680 -0.01617 -0.05334 0.25233 -0.01205 33 12 C 1S -0.24542 -0.03032 -0.08995 0.34660 -0.15080 34 1PX -0.02943 -0.02187 -0.01165 -0.02510 0.04377 35 1PY 0.14271 -0.00223 0.04873 -0.18465 -0.14666 36 1PZ 0.07622 -0.00407 -0.00466 0.03830 -0.19221 37 13 C 1S 0.24496 -0.03057 0.09014 -0.34659 -0.15094 38 1PX 0.02932 -0.02189 0.01161 0.02515 0.04361 39 1PY 0.14295 0.00208 0.04857 -0.18460 0.14692 40 1PZ -0.07607 -0.00403 0.00492 -0.03856 -0.19201 41 14 C 1S 0.45684 -0.01968 0.04317 0.06160 0.37029 42 1PX 0.04217 -0.02983 0.03180 0.16352 -0.01867 43 1PY 0.01723 0.00031 -0.00322 -0.00592 0.13705 44 1PZ 0.00669 -0.01630 0.05342 -0.25231 -0.01188 45 15 C 1S 0.24387 -0.05005 0.01678 0.28890 -0.19668 46 1PX -0.07785 -0.01568 0.00426 -0.02256 -0.17336 47 1PY 0.17345 0.01043 0.01162 0.19314 0.23138 48 1PZ 0.06605 -0.01008 0.01794 -0.01601 0.16087 49 16 H 1S -0.11200 -0.02075 -0.00450 -0.18615 -0.14102 50 17 H 1S -0.21861 -0.00677 -0.01052 -0.02575 0.25462 51 18 H 1S -0.11463 0.00247 -0.04591 0.21361 -0.08995 52 19 H 1S 0.11443 0.00233 0.04601 -0.21361 -0.09009 53 20 H 1S 0.21863 -0.00689 0.01018 0.02562 0.25465 54 21 H 1S 0.11221 -0.02078 0.00462 0.18631 -0.14092 55 22 H 1S -0.11911 -0.02261 -0.05547 0.19659 -0.10136 56 23 H 1S 0.11892 -0.02275 0.05560 -0.19656 -0.10138 11 12 13 14 15 O O O O O Eigenvalues -- -0.66231 -0.64614 -0.62634 -0.59791 -0.57635 1 1 C 1S -0.07282 0.04403 0.03672 -0.05879 0.01098 2 1PX -0.04646 0.09918 0.10439 -0.09832 0.27640 3 1PY -0.21540 0.13889 0.06680 -0.03936 -0.15840 4 1PZ 0.28999 0.08798 0.01045 0.07640 -0.16919 5 2 C 1S -0.07279 0.04395 0.03667 0.05890 0.01392 6 1PX -0.04662 0.09931 0.10459 0.09840 0.27909 7 1PY 0.21486 -0.13911 -0.06691 -0.03918 0.15685 8 1PZ 0.29042 0.08761 0.01016 -0.07662 -0.17269 9 3 C 1S -0.08439 0.05567 0.02815 0.00001 -0.14202 10 1PX 0.37365 0.13619 -0.00223 0.00029 0.28565 11 1PY 0.00011 -0.00039 -0.00030 -0.14370 -0.00202 12 1PZ -0.00550 0.44697 0.23026 0.00036 -0.19769 13 4 O 1S -0.17763 0.04083 0.08825 0.02887 0.15634 14 1PX 0.18919 0.24455 0.06728 0.11164 -0.29492 15 1PY -0.27520 0.16858 0.16494 0.04359 0.01466 16 1PZ 0.12599 0.17748 0.09979 -0.10252 0.30371 17 5 H 1S -0.26333 0.06105 0.05473 -0.10765 0.07522 18 6 H 1S -0.26330 0.06126 0.05496 0.10786 0.08017 19 7 H 1S -0.01118 0.34104 0.16097 0.00037 -0.17157 20 8 O 1S -0.17765 0.04085 0.08825 -0.02864 0.15536 21 1PX 0.18933 0.24461 0.06717 -0.11127 -0.29838 22 1PY 0.27510 -0.16894 -0.16518 0.04304 -0.01389 23 1PZ 0.12638 0.17720 0.09969 0.10307 0.30642 24 9 H 1S -0.28038 -0.09893 -0.00476 -0.00023 -0.25410 25 10 C 1S -0.00164 0.02612 -0.03363 -0.23258 -0.01301 26 1PX -0.02617 0.06801 -0.18520 -0.12022 -0.03917 27 1PY 0.02380 -0.04858 0.20106 0.13021 -0.00758 28 1PZ 0.04932 -0.16432 0.20342 0.11243 -0.07083 29 11 C 1S 0.02279 -0.01009 -0.03921 0.22661 -0.00722 30 1PX -0.00096 -0.09202 -0.01635 -0.13317 -0.06852 31 1PY 0.05001 -0.13466 0.30986 -0.17724 -0.00260 32 1PZ 0.01608 -0.05933 0.01331 0.01330 -0.05216 33 12 C 1S -0.03186 -0.01908 -0.02035 -0.16187 0.01213 34 1PX -0.03019 -0.19904 0.01030 0.01012 -0.12669 35 1PY 0.00306 -0.06846 0.14215 0.05883 0.01851 36 1PZ -0.07760 0.04522 -0.17801 -0.18134 -0.00558 37 13 C 1S -0.03191 -0.01930 -0.02052 0.16179 0.01124 38 1PX -0.03019 -0.19908 0.01037 -0.00965 -0.12610 39 1PY -0.00298 0.06821 -0.14192 0.05869 -0.01887 40 1PZ -0.07764 0.04516 -0.17837 0.18142 -0.00691 41 14 C 1S 0.02282 -0.00976 -0.03898 -0.22665 -0.00549 42 1PX -0.00087 -0.09246 -0.01622 0.13344 -0.06838 43 1PY -0.05010 0.13479 -0.30968 -0.17706 0.00335 44 1PZ 0.01605 -0.05902 0.01281 -0.01348 -0.05145 45 15 C 1S -0.00158 0.02578 -0.03391 0.23261 -0.01402 46 1PX -0.02615 0.06785 -0.18510 0.12016 -0.03976 47 1PY -0.02386 0.04868 -0.20169 0.13053 0.00712 48 1PZ 0.04929 -0.16410 0.20315 -0.11214 -0.06963 49 16 H 1S -0.03931 0.12451 -0.23574 -0.25399 0.01705 50 17 H 1S -0.02497 0.09370 -0.21891 0.24585 0.00638 51 18 H 1S -0.00473 0.15244 -0.07305 -0.12980 0.07310 52 19 H 1S -0.00483 0.15226 -0.07330 0.12968 0.07194 53 20 H 1S -0.02501 0.09394 -0.21867 -0.24584 0.00763 54 21 H 1S -0.03927 0.12418 -0.23596 0.25399 0.01554 55 22 H 1S -0.06181 -0.05651 -0.11938 -0.16900 -0.05763 56 23 H 1S -0.06183 -0.05683 -0.11943 0.16910 -0.05855 16 17 18 19 20 O O O O O Eigenvalues -- -0.57411 -0.55976 -0.52285 -0.50219 -0.50190 1 1 C 1S 0.20214 0.03065 0.02387 -0.01589 -0.07385 2 1PX 0.17946 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-0.01433 0.01401 28 1PZ 0.00594 -0.05672 0.06760 -0.00072 0.00127 29 11 C 1S 0.00463 0.06662 0.18534 -0.00186 0.00767 30 1PX -0.01374 0.05127 -0.15455 -0.00293 0.00171 31 1PY 0.00362 0.12177 0.13004 -0.00471 0.00521 32 1PZ -0.00785 0.13620 0.39414 0.00620 0.00965 33 12 C 1S -0.00068 0.16841 -0.13792 -0.00464 -0.01537 34 1PX 0.00325 -0.03569 -0.11072 -0.00222 -0.00254 35 1PY 0.00030 0.61251 0.10003 -0.00037 -0.01352 36 1PZ -0.00032 0.09393 0.40986 0.00250 0.01349 37 13 C 1S -0.00067 -0.16837 -0.13820 0.00459 0.01536 38 1PX 0.00326 0.03534 -0.11035 0.00221 0.00259 39 1PY -0.00034 0.61272 -0.10038 -0.00040 -0.01351 40 1PZ -0.00034 -0.09317 0.41008 -0.00235 -0.01355 41 14 C 1S 0.00466 -0.06664 0.18540 0.00199 -0.00766 42 1PX -0.01385 -0.05142 -0.15436 0.00299 -0.00170 43 1PY -0.00367 0.12196 -0.13082 -0.00476 0.00530 44 1PZ -0.00794 -0.13625 0.39433 -0.00607 -0.00964 45 15 C 1S -0.00455 0.01389 -0.00623 -0.00153 -0.00305 46 1PX 0.01348 0.02141 -0.09827 0.01304 -0.00415 47 1PY 0.00046 0.11750 0.01005 -0.01436 0.01401 48 1PZ 0.00603 0.05687 0.06749 0.00065 -0.00126 49 16 H 1S 0.00184 0.06331 0.15075 -0.00142 0.00547 50 17 H 1S 0.00243 0.13996 -0.00541 -0.00032 0.01123 51 18 H 1S 0.00297 0.05520 -0.10360 -0.00181 0.00181 52 19 H 1S 0.00297 -0.05518 -0.10378 0.00182 -0.00176 53 20 H 1S 0.00245 -0.13996 -0.00552 0.00029 -0.01136 54 21 H 1S 0.00184 -0.06336 0.15070 0.00145 -0.00549 55 22 H 1S -0.00065 0.03724 -0.10470 0.00369 -0.00139 56 23 H 1S -0.00062 -0.03714 -0.10461 -0.00377 0.00137 41 42 43 44 45 V V V V V Eigenvalues -- 0.17733 0.17975 0.18236 0.18550 0.19753 1 1 C 1S -0.01518 -0.00088 0.00574 0.00043 0.03361 2 1PX -0.01099 -0.01628 -0.05073 0.01039 -0.00114 3 1PY 0.02640 0.00015 0.01142 -0.00894 0.02888 4 1PZ -0.01293 -0.00157 0.05663 -0.01344 -0.02973 5 2 C 1S 0.01514 -0.00117 0.00570 -0.00047 0.03349 6 1PX 0.01094 -0.01644 -0.05069 -0.01033 -0.00091 7 1PY 0.02639 -0.00073 -0.01156 -0.00892 -0.02887 8 1PZ 0.01298 -0.00146 0.05658 0.01337 -0.02972 9 3 C 1S -0.00024 -0.18552 -0.45642 0.00006 0.04097 10 1PX -0.00012 -0.32636 0.44553 -0.00007 -0.00804 11 1PY -0.00420 0.00061 0.00014 0.01191 -0.00008 12 1PZ -0.00039 -0.54124 -0.08079 -0.00001 0.05898 13 4 O 1S -0.00018 -0.01141 -0.03490 0.00228 0.00256 14 1PX 0.00124 0.04160 -0.08605 0.01026 -0.00512 15 1PY -0.00454 0.00417 0.01251 0.00135 -0.00692 16 1PZ 0.00498 0.07125 0.02758 -0.00612 0.00098 17 5 H 1S -0.00367 0.00489 0.04557 -0.00437 -0.06085 18 6 H 1S 0.00373 0.00494 0.04557 0.00438 -0.06078 19 7 H 1S 0.00052 0.66910 0.27030 0.00000 -0.08818 20 8 O 1S 0.00016 -0.01142 -0.03490 -0.00226 0.00258 21 1PX -0.00121 0.04143 -0.08599 -0.01021 -0.00508 22 1PY -0.00454 -0.00418 -0.01257 0.00135 0.00696 23 1PZ -0.00490 0.07134 0.02754 0.00609 0.00091 24 9 H 1S -0.00002 -0.27368 0.67901 -0.00010 -0.02216 25 10 C 1S -0.07360 -0.01404 -0.01230 0.11479 -0.15448 26 1PX 0.08283 0.00711 0.00459 0.13742 0.26304 27 1PY -0.15482 0.00764 0.00745 0.53856 0.10111 28 1PZ -0.03756 -0.00390 -0.00565 -0.06818 -0.27235 29 11 C 1S -0.18906 0.01847 0.01647 -0.00090 0.30293 30 1PX 0.10732 -0.00754 -0.00131 0.18156 0.17632 31 1PY -0.14012 0.02263 0.01924 0.15876 0.21883 32 1PZ -0.32138 0.00745 0.00932 -0.19881 -0.11078 33 12 C 1S 0.27244 -0.03720 -0.03376 -0.01914 -0.05722 34 1PX 0.09417 0.06709 0.04939 0.06372 0.14088 35 1PY 0.13597 0.02124 0.01811 -0.13510 0.02771 36 1PZ -0.41293 0.01978 0.01696 -0.09680 0.14217 37 13 C 1S -0.27244 -0.03681 -0.03359 0.01928 -0.05691 38 1PX -0.09332 0.06724 0.04941 -0.06357 0.14105 39 1PY 0.13527 -0.02142 -0.01823 -0.13519 -0.02826 40 1PZ 0.41314 0.01908 0.01668 0.09625 0.14181 41 14 C 1S 0.18918 0.01821 0.01637 0.00019 0.30311 42 1PX -0.10681 -0.00734 -0.00127 -0.18206 0.17675 43 1PY -0.14087 -0.02245 -0.01911 0.15872 -0.21804 44 1PZ 0.32090 0.00697 0.00920 0.19919 -0.11115 45 15 C 1S 0.07349 -0.01415 -0.01238 -0.11439 -0.15518 46 1PX -0.08239 0.00725 0.00458 -0.13848 0.26335 47 1PY -0.15503 -0.00741 -0.00715 0.53858 -0.09929 48 1PZ 0.03697 -0.00398 -0.00568 0.06939 -0.27243 49 16 H 1S -0.11563 0.01051 0.00836 0.06418 -0.16198 50 17 H 1S 0.00207 0.00710 0.00533 0.18513 -0.01530 51 18 H 1S 0.03811 0.07276 0.05520 0.06394 0.17669 52 19 H 1S -0.03757 0.07279 0.05516 -0.06402 0.17664 53 20 H 1S -0.00207 0.00711 0.00526 -0.18504 -0.01589 54 21 H 1S 0.11532 0.01034 0.00827 -0.06407 -0.16206 55 22 H 1S 0.06479 -0.03286 -0.02023 -0.01103 -0.15606 56 23 H 1S -0.06509 -0.03276 -0.02018 0.01122 -0.15609 46 47 48 49 50 V V V V V Eigenvalues -- 0.20392 0.20549 0.20635 0.21693 0.21862 1 1 C 1S -0.28681 -0.09315 -0.14853 0.00517 0.02196 2 1PX -0.04673 -0.00673 -0.09721 0.01648 0.00283 3 1PY -0.25389 -0.08311 -0.29138 0.01133 0.02534 4 1PZ 0.19954 0.06050 0.34455 -0.00617 -0.02127 5 2 C 1S -0.28684 -0.09441 0.14649 -0.00524 0.02191 6 1PX -0.04789 -0.00793 0.09734 -0.01645 0.00283 7 1PY 0.25536 0.08610 -0.28899 0.01138 -0.02514 8 1PZ 0.20094 0.06391 -0.34346 0.00621 -0.02121 9 3 C 1S 0.06569 0.07516 0.00050 0.00003 0.00578 10 1PX 0.01597 0.00035 0.00001 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-0.10210 0.00830 0.14359 0.10691 31 1PY 0.07466 -0.02582 -0.01034 0.00891 0.33442 32 1PZ -0.01216 -0.00680 -0.01372 -0.14849 -0.01968 33 12 C 1S -0.03348 0.04611 0.00928 -0.08207 -0.11916 34 1PX -0.10971 0.37512 0.00661 0.11126 -0.04808 35 1PY 0.01135 -0.02468 0.00929 0.01997 0.03205 36 1PZ 0.00088 0.06292 -0.00546 0.05052 -0.08393 37 13 C 1S -0.03347 0.04626 -0.00903 0.08201 -0.11902 38 1PX -0.10969 0.37506 -0.00331 -0.11102 -0.04761 39 1PY -0.01146 0.02472 0.00946 0.01995 -0.03196 40 1PZ 0.00100 0.06224 0.00606 -0.05020 -0.08359 41 14 C 1S 0.07079 -0.14926 -0.01664 -0.32334 -0.15598 42 1PX 0.04683 -0.10194 -0.00908 -0.14382 0.10685 43 1PY -0.07451 0.02582 -0.01055 0.00860 -0.33445 44 1PZ -0.01237 -0.00716 0.01351 0.14826 -0.02006 45 15 C 1S -0.04165 0.01157 0.00544 0.41956 -0.19526 46 1PX 0.06705 -0.10060 -0.00994 -0.14033 -0.03282 47 1PY -0.02398 0.01239 0.00653 -0.02710 -0.10901 48 1PZ -0.06294 0.13735 0.01298 0.07519 0.05784 49 16 H 1S -0.03837 0.13103 -0.00124 0.20209 0.24475 50 17 H 1S 0.01350 0.07678 -0.01344 -0.23944 0.42042 51 18 H 1S -0.07998 0.30506 0.00865 0.16677 0.06888 52 19 H 1S -0.07994 0.30497 -0.00588 -0.16648 0.06919 53 20 H 1S 0.01336 0.07656 0.01442 0.23894 0.42080 54 21 H 1S -0.03839 0.13095 0.00239 -0.20255 0.24409 55 22 H 1S 0.10434 -0.34407 -0.00495 -0.04112 0.16488 56 23 H 1S 0.10435 -0.34394 0.00204 0.04090 0.16420 51 52 53 54 55 V V V V V Eigenvalues -- 0.22583 0.23261 0.23466 0.23943 0.24058 1 1 C 1S -0.00106 -0.00440 0.00246 -0.00228 -0.00587 2 1PX -0.00021 -0.00093 0.00891 0.00583 0.00278 3 1PY -0.00209 -0.00381 0.01101 -0.00263 0.00563 4 1PZ -0.00001 -0.00215 -0.00377 -0.00336 -0.00789 5 2 C 1S 0.00096 -0.00442 -0.00250 0.00225 0.00589 6 1PX 0.00018 -0.00085 -0.00892 -0.00580 -0.00280 7 1PY -0.00200 0.00372 0.01102 -0.00261 0.00559 8 1PZ 0.00007 -0.00219 0.00376 0.00335 0.00791 9 3 C 1S 0.00002 0.01898 0.00007 0.00004 -0.00002 10 1PX 0.00001 -0.00667 -0.00003 -0.00001 0.00001 11 1PY -0.00605 -0.00001 -0.00055 -0.00689 -0.00742 12 1PZ 0.00000 0.02022 0.00009 0.00004 -0.00003 13 4 O 1S 0.00006 0.00120 0.00086 0.00111 0.00085 14 1PX -0.00286 0.00018 -0.00041 -0.00331 -0.00309 15 1PY -0.00271 -0.00079 -0.00201 -0.00380 -0.00489 16 1PZ -0.00271 -0.00591 -0.00023 -0.00659 -0.00535 17 5 H 1S -0.00064 0.00457 -0.01659 0.00002 -0.00479 18 6 H 1S 0.00081 0.00445 0.01661 0.00001 0.00478 19 7 H 1S -0.00002 -0.04027 -0.00017 -0.00009 0.00004 20 8 O 1S -0.00006 0.00121 -0.00085 -0.00110 -0.00086 21 1PX 0.00288 0.00016 0.00040 0.00331 0.00309 22 1PY -0.00273 0.00083 -0.00199 -0.00380 -0.00491 23 1PZ 0.00269 -0.00593 0.00017 0.00655 0.00537 24 9 H 1S 0.00000 -0.01188 -0.00005 -0.00002 0.00001 25 10 C 1S -0.06716 -0.22213 0.27979 -0.11175 0.04529 26 1PX -0.00130 -0.06676 0.17026 0.20492 -0.09649 27 1PY 0.08548 0.19129 0.10304 -0.15354 0.20176 28 1PZ -0.00744 0.10743 -0.23675 -0.23653 0.15116 29 11 C 1S 0.09534 0.20018 0.21183 0.06797 0.03585 30 1PX 0.08316 0.05120 -0.01538 0.11433 -0.01692 31 1PY -0.04687 -0.20139 -0.19931 0.23247 -0.25308 32 1PZ -0.01024 -0.05908 0.02540 -0.06122 -0.07420 33 12 C 1S -0.07189 -0.16098 -0.04589 0.19974 0.34713 34 1PX -0.42812 0.02152 0.02023 -0.13907 -0.02239 35 1PY 0.00761 0.10594 0.09048 -0.10292 -0.00510 36 1PZ -0.14636 -0.09793 0.02987 0.17906 0.11183 37 13 C 1S 0.07182 -0.16102 0.04448 -0.20057 -0.34665 38 1PX 0.42858 0.02083 -0.02003 0.13918 0.02224 39 1PY 0.00744 -0.10621 0.08963 -0.10304 -0.00465 40 1PZ 0.14607 -0.09785 -0.03038 -0.17956 -0.11175 41 14 C 1S -0.09479 0.20162 -0.21078 -0.06778 -0.03569 42 1PX -0.08336 0.05129 0.01558 -0.11469 0.01738 43 1PY -0.04614 0.20264 -0.19834 0.23226 -0.25302 44 1PZ 0.01020 -0.05855 -0.02593 0.06184 0.07343 45 15 C 1S 0.06723 -0.22082 -0.28090 0.11171 -0.04563 46 1PX 0.00112 -0.06543 -0.17072 -0.20488 0.09634 47 1PY 0.08542 -0.19201 0.10159 -0.15411 0.20179 48 1PZ 0.00762 0.10559 0.23749 0.23621 -0.15075 49 16 H 1S 0.08611 0.33021 -0.36482 -0.21220 0.18085 50 17 H 1S -0.10227 -0.30893 -0.29982 0.15204 -0.22238 51 18 H 1S -0.27755 0.17647 0.07010 -0.30034 -0.26276 52 19 H 1S 0.27788 0.17610 -0.06857 0.30123 0.26238 53 20 H 1S 0.10117 -0.31075 0.29831 -0.15216 0.22212 54 21 H 1S -0.08607 0.32814 0.36654 0.21224 -0.18050 55 22 H 1S 0.40593 0.16481 0.02564 -0.17157 -0.26381 56 23 H 1S -0.40617 0.16517 -0.02438 0.17213 0.26345 56 V Eigenvalues -- 0.24266 1 1 C 1S 0.00722 2 1PX -0.00562 3 1PY 0.00372 4 1PZ 0.00847 5 2 C 1S 0.00722 6 1PX -0.00561 7 1PY -0.00377 8 1PZ 0.00842 9 3 C 1S -0.02581 10 1PX 0.01191 11 1PY 0.00003 12 1PZ -0.03371 13 4 O 1S -0.00302 14 1PX 0.00173 15 1PY 0.00601 16 1PZ 0.01231 17 5 H 1S -0.00177 18 6 H 1S -0.00179 19 7 H 1S 0.06414 20 8 O 1S -0.00301 21 1PX 0.00174 22 1PY -0.00603 23 1PZ 0.01230 24 9 H 1S 0.01650 25 10 C 1S -0.19815 26 1PX -0.00759 27 1PY 0.15636 28 1PZ 0.06021 29 11 C 1S 0.03527 30 1PX 0.11592 31 1PY -0.00108 32 1PZ -0.17641 33 12 C 1S 0.33200 34 1PX -0.06773 35 1PY -0.19602 36 1PZ 0.10206 37 13 C 1S 0.33223 38 1PX -0.06753 39 1PY 0.19573 40 1PZ 0.10235 41 14 C 1S 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0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 1PX 1.01385 47 1PY 0.00000 1.00367 48 1PZ 0.00000 0.00000 1.07301 49 16 H 1S 0.00000 0.00000 0.00000 0.86000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.87145 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 18 H 1S 0.86053 52 19 H 1S 0.00000 0.86054 53 20 H 1S 0.00000 0.00000 0.87148 54 21 H 1S 0.00000 0.00000 0.00000 0.85997 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86302 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86301 Gross orbital populations: 1 1 1 C 1S 1.13095 2 1PX 0.92386 3 1PY 0.98592 4 1PZ 0.96793 5 2 C 1S 1.13084 6 1PX 0.92387 7 1PY 0.98588 8 1PZ 0.96806 9 3 C 1S 1.11164 10 1PX 1.00044 11 1PY 0.69651 12 1PZ 0.99409 13 4 O 1S 1.84366 14 1PX 1.48560 15 1PY 1.40498 16 1PZ 1.66482 17 5 H 1S 0.81684 18 6 H 1S 0.81680 19 7 H 1S 0.88407 20 8 O 1S 1.84363 21 1PX 1.48569 22 1PY 1.40530 23 1PZ 1.66421 24 9 H 1S 0.87277 25 10 C 1S 1.10414 26 1PX 1.01384 27 1PY 1.00353 28 1PZ 1.07282 29 11 C 1S 1.12770 30 1PX 0.95054 31 1PY 1.04492 32 1PZ 0.97035 33 12 C 1S 1.08551 34 1PX 1.14013 35 1PY 0.99710 36 1PZ 1.03026 37 13 C 1S 1.08554 38 1PX 1.14020 39 1PY 0.99703 40 1PZ 1.03030 41 14 C 1S 1.12776 42 1PX 0.95022 43 1PY 1.04486 44 1PZ 0.97019 45 15 C 1S 1.10419 46 1PX 1.01385 47 1PY 1.00367 48 1PZ 1.07301 49 16 H 1S 0.86000 50 17 H 1S 0.87145 51 18 H 1S 0.86053 52 19 H 1S 0.86054 53 20 H 1S 0.87148 54 21 H 1S 0.85997 55 22 H 1S 0.86302 56 23 H 1S 0.86301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802685 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.399059 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.816843 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816804 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 O 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 0.884069 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.398829 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872772 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.194328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093503 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253001 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.253072 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.093024 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.194713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860525 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871477 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859968 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.863020 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863013 Mulliken charges: 1 1 C -0.008668 2 C -0.008641 3 C 0.197315 4 O -0.399059 5 H 0.183157 6 H 0.183196 7 H 0.115931 8 O -0.398829 9 H 0.127228 10 C -0.194328 11 C -0.093503 12 C -0.253001 13 C -0.253072 14 C -0.093024 15 C -0.194713 16 H 0.140000 17 H 0.128549 18 H 0.139475 19 H 0.139464 20 H 0.128523 21 H 0.140032 22 H 0.136980 23 H 0.136987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174490 2 C 0.174556 3 C 0.440475 4 O -0.399059 8 O -0.398829 10 C -0.054328 11 C 0.035046 12 C 0.023454 13 C 0.023379 14 C 0.035499 15 C -0.054681 APT charges: 1 1 C -0.008668 2 C -0.008641 3 C 0.197315 4 O -0.399059 5 H 0.183157 6 H 0.183196 7 H 0.115931 8 O -0.398829 9 H 0.127228 10 C -0.194328 11 C -0.093503 12 C -0.253001 13 C -0.253072 14 C -0.093024 15 C -0.194713 16 H 0.140000 17 H 0.128549 18 H 0.139475 19 H 0.139464 20 H 0.128523 21 H 0.140032 22 H 0.136980 23 H 0.136987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174490 2 C 0.174556 3 C 0.440475 4 O -0.399059 8 O -0.398829 10 C -0.054328 11 C 0.035046 12 C 0.023454 13 C 0.023379 14 C 0.035499 15 C -0.054681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1414 Y= -0.0016 Z= 0.1243 Tot= 0.1883 N-N= 3.788699299322D+02 E-N=-6.813573469185D+02 KE=-3.750961964424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193592 -1.029860 2 O -1.078761 -0.874268 3 O -1.076210 -1.119415 4 O -0.977427 -0.946888 5 O -0.951777 -0.992520 6 O -0.939479 -0.982568 7 O -0.879475 -0.805674 8 O -0.809477 -0.719765 9 O -0.788688 -0.823565 10 O -0.760506 -0.790999 11 O -0.662307 -0.604743 12 O -0.646143 -0.606689 13 O -0.626335 -0.628030 14 O -0.597908 -0.645050 15 O -0.576355 -0.477117 16 O -0.574112 -0.545989 17 O -0.559764 -0.578956 18 O -0.522853 -0.500070 19 O -0.502194 -0.525243 20 O -0.501896 -0.465440 21 O -0.495919 -0.345862 22 O -0.489820 -0.513869 23 O -0.472950 -0.387583 24 O -0.455597 -0.454239 25 O -0.440536 -0.422181 26 O -0.425172 -0.449144 27 O -0.422607 -0.445261 28 O -0.398062 -0.408580 29 O -0.308274 -0.378747 30 O -0.303947 -0.286497 31 V 0.011380 -0.282897 32 V 0.012224 -0.306707 33 V 0.060269 -0.183057 34 V 0.081277 -0.145994 35 V 0.081943 -0.259635 36 V 0.113094 -0.125199 37 V 0.148209 -0.220932 38 V 0.152971 -0.229261 39 V 0.162253 -0.105422 40 V 0.169905 -0.184664 41 V 0.177332 -0.223170 42 V 0.179749 -0.253743 43 V 0.182365 -0.258208 44 V 0.185500 -0.186955 45 V 0.197534 -0.226356 46 V 0.203921 -0.258179 47 V 0.205494 -0.265361 48 V 0.206353 -0.244688 49 V 0.216926 -0.264834 50 V 0.218618 -0.263445 51 V 0.225834 -0.250144 52 V 0.232610 -0.260736 53 V 0.234659 -0.245398 54 V 0.239429 -0.224008 55 V 0.240577 -0.248060 56 V 0.242659 -0.248138 Total kinetic energy from orbitals=-3.750961964424D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.997 0.045 84.012 -18.817 0.020 46.326 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005842038 -0.019887959 -0.023873943 2 6 -0.005668498 0.019901210 -0.023821499 3 6 -0.021575123 -0.000027026 0.023394212 4 8 0.005752956 0.023596733 0.000217709 5 1 0.006090398 0.006116649 0.010248097 6 1 0.006064426 -0.006112481 0.010232806 7 1 0.004701280 0.000000432 0.002262735 8 8 0.005717212 -0.023587951 0.000187910 9 1 -0.001433315 0.000010912 -0.005588543 10 6 -0.022249503 -0.028084982 0.005288846 11 6 0.032920423 0.003010219 0.006349552 12 6 -0.001015401 0.008868654 -0.013666792 13 6 -0.001046721 -0.008846731 -0.013712630 14 6 0.033059203 -0.003005002 0.006400537 15 6 -0.022382664 0.028049948 0.005319472 16 1 0.001043892 0.000803101 0.001169534 17 1 -0.005537122 0.001568312 -0.000688450 18 1 -0.005854800 0.000412417 0.001669008 19 1 -0.005856593 -0.000414717 0.001678512 20 1 -0.005567041 -0.001568688 -0.000715046 21 1 0.001039826 -0.000800546 0.001180727 22 1 0.003816728 -0.001295314 0.003229315 23 1 0.003822475 0.001292811 0.003237930 ------------------------------------------------------------------- Cartesian Forces: Max 0.033059203 RMS 0.012185467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2702 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720190 0.699099 -0.940298 2 6 0 -0.720573 -0.697493 -0.941859 3 6 0 -2.379355 -0.000661 0.436175 4 8 0 -1.790867 1.147101 -0.167031 5 1 0 -0.491360 1.339166 -1.778605 6 1 0 -0.490149 -1.336517 -1.780425 7 1 0 -2.176894 -0.001742 1.516059 8 8 0 -1.790577 -1.147251 -0.169192 9 1 0 -3.462564 -0.000692 0.256533 10 6 0 2.129860 -0.699801 -0.709943 11 6 0 1.199762 -1.360330 0.089048 12 6 0 0.813951 -0.780338 1.435489 13 6 0 0.813619 0.777764 1.436733 14 6 0 1.197741 1.360179 0.090721 15 6 0 2.129222 0.702018 -0.708904 16 1 0 2.675744 -1.244890 -1.477484 17 1 0 1.100143 -2.441137 -0.001779 18 1 0 -0.156423 -1.185667 1.742688 19 1 0 -0.156578 1.182146 1.745644 20 1 0 1.097648 2.441141 0.002093 21 1 0 2.674598 1.248786 -1.475587 22 1 0 1.536500 -1.144365 2.178789 23 1 0 1.536915 1.140939 2.179689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396594 0.000000 3 C 2.266533 2.266299 0.000000 4 O 1.394631 2.269012 1.423915 0.000000 5 H 1.079262 2.213744 3.203890 2.079129 0.000000 6 H 2.214151 1.079184 3.204204 3.234697 2.675684 7 H 2.940554 2.940460 1.098700 2.074042 3.936226 8 O 2.269217 1.394348 1.424008 2.294353 3.234261 9 H 3.072903 3.072490 1.098004 2.071572 3.842533 10 C 3.183201 2.859853 4.704827 4.367825 3.488584 11 C 2.997835 2.278114 3.844382 3.911093 3.692601 12 C 3.191660 2.830798 3.435656 3.614993 4.065285 13 C 2.830024 3.191838 3.435424 3.080879 3.515187 14 C 2.275629 2.996693 3.842764 3.007261 2.519501 15 C 2.858793 3.183430 4.704490 3.982313 2.901322 16 H 3.949687 3.481595 5.546550 5.233500 4.098605 17 H 3.749068 2.690548 4.272544 4.610932 4.469976 18 H 3.326949 2.786283 2.837718 3.429321 4.345857 19 H 2.786625 3.327733 2.838041 2.516040 3.543595 20 H 2.688372 3.748066 4.270874 3.169646 2.628722 21 H 3.480413 3.949690 5.546024 4.654356 3.181710 22 H 4.268455 3.877179 4.436066 4.671729 5.093241 23 H 3.876089 4.268506 4.436244 4.072010 4.452110 6 7 8 9 10 6 H 0.000000 7 H 3.936184 0.000000 8 O 2.079185 2.074006 0.000000 9 H 3.843030 1.799820 2.071565 0.000000 10 C 2.900997 4.898010 3.982769 5.718220 0.000000 11 C 2.520177 3.909466 3.009022 4.859418 1.392756 12 C 3.514558 3.091579 3.081103 4.504039 2.518131 13 C 4.064492 3.091454 3.614763 4.503843 2.919573 14 C 3.690844 3.908271 3.909579 4.857768 2.398630 15 C 3.487819 4.897793 4.367597 5.717862 1.401819 16 H 3.181673 5.835650 4.655017 6.498743 1.088223 17 H 2.629220 4.358147 3.171503 5.180810 2.143377 18 H 3.542097 2.352731 2.515396 3.813579 3.388002 19 H 4.346044 2.352866 3.429671 3.813935 3.847002 20 H 4.468687 4.356879 4.609527 5.179075 3.382007 21 H 4.097845 5.835301 5.233111 6.498168 2.163317 22 H 4.451921 3.941331 4.072156 5.476649 2.982362 23 H 5.092080 3.941890 4.671751 5.476919 3.477050 11 12 13 14 15 11 C 0.000000 12 C 1.515963 0.000000 13 C 2.556718 1.558103 0.000000 14 C 2.720510 2.556856 1.516082 0.000000 15 C 2.398729 2.919887 2.517997 1.392922 0.000000 16 H 2.155428 3.488193 4.006407 3.380849 2.163296 17 H 1.089182 2.214926 3.537334 3.803693 3.382078 18 H 2.145756 1.095577 2.211256 3.323265 3.846795 19 H 3.323876 2.211214 1.095551 2.145844 3.388246 20 H 3.803836 3.537377 2.214878 1.089198 2.143411 21 H 3.380933 4.006709 3.488082 2.155652 1.088207 22 H 2.127687 1.098674 2.183525 3.278341 3.478393 23 H 3.277316 2.183533 1.098652 2.127649 2.981182 16 17 18 19 20 16 H 0.000000 17 H 2.468042 0.000000 18 H 4.288844 2.489643 0.000000 19 H 4.929615 4.214381 2.367815 0.000000 20 H 4.273916 4.882280 4.213799 2.489602 0.000000 21 H 2.493677 4.273939 4.929355 4.289094 2.468202 22 H 3.830968 2.574276 1.748679 2.909773 4.217398 23 H 4.512651 4.216733 2.910577 1.748717 2.573986 21 22 23 21 H 0.000000 22 H 4.514078 0.000000 23 H 3.829751 2.285304 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): 1.9157370 1.0183283 0.9534917 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 379.2425740530 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.041948 -0.000033 0.035508 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240658820110E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0001 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=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=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=8.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.73D-04 Max=2.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.78D-05 Max=6.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.12D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.74D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.84D-07 Max=3.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=7.40D-08 Max=8.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=1.78D-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 -0.002038728 -0.017848761 -0.021629223 2 6 -0.001877764 0.017864130 -0.021585569 3 6 -0.021085469 -0.000025459 0.023179355 4 8 0.006367222 0.023373009 -0.000127028 5 1 0.005802809 0.005845175 0.010155411 6 1 0.005777548 -0.005842190 0.010139678 7 1 0.004715761 0.000000327 0.002246460 8 8 0.006331965 -0.023361761 -0.000160031 9 1 -0.001385957 0.000011038 -0.005626172 10 6 -0.022101524 -0.026452850 0.004528986 11 6 0.028277280 0.003721948 0.005119192 12 6 -0.001024303 0.008826102 -0.013464469 13 6 -0.001055671 -0.008804483 -0.013510940 14 6 0.028399138 -0.003722545 0.005162170 15 6 -0.022234503 0.026418773 0.004555281 16 1 0.001139810 0.000764940 0.001340861 17 1 -0.005642192 0.001597015 -0.000741158 18 1 -0.005795424 0.000409432 0.001784441 19 1 -0.005796844 -0.000411935 0.001794025 20 1 -0.005672010 -0.001597257 -0.000767499 21 1 0.001135320 -0.000762377 0.001352290 22 1 0.003878908 -0.001286989 0.003123061 23 1 0.003884629 0.001284719 0.003130878 ------------------------------------------------------------------- Cartesian Forces: Max 0.028399138 RMS 0.011402011 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 = 0.000034998 at pt -1 Maximum DWI gradient std dev = 0.017279687 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729310 0.693903 -0.949675 2 6 0 -0.729641 -0.692297 -0.951210 3 6 0 -2.384161 -0.000669 0.440561 4 8 0 -1.791533 1.150309 -0.166278 5 1 0 -0.474642 1.355756 -1.756231 6 1 0 -0.473503 -1.353083 -1.758094 7 1 0 -2.169194 -0.001737 1.519706 8 8 0 -1.791248 -1.150462 -0.168436 9 1 0 -3.465903 -0.000675 0.247202 10 6 0 2.127343 -0.705650 -0.708415 11 6 0 1.213918 -1.362120 0.093921 12 6 0 0.814149 -0.779022 1.433202 13 6 0 0.813813 0.776452 1.434442 14 6 0 1.211954 1.361981 0.095623 15 6 0 2.126689 0.707861 -0.707366 16 1 0 2.675822 -1.242223 -1.478867 17 1 0 1.094943 -2.440199 -0.000026 18 1 0 -0.165201 -1.183375 1.739795 19 1 0 -0.165364 1.179860 1.742755 20 1 0 1.092391 2.440198 0.003798 21 1 0 2.674680 1.246125 -1.476955 22 1 0 1.537907 -1.145299 2.185999 23 1 0 1.538320 1.141857 2.186935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386201 0.000000 3 C 2.270180 2.269981 0.000000 4 O 1.396544 2.266921 1.429759 0.000000 5 H 1.073982 2.215311 3.211237 2.074695 0.000000 6 H 2.215655 1.073921 3.211499 3.246237 2.708840 7 H 2.941942 2.941872 1.100347 2.076626 3.930146 8 O 2.267096 1.396302 1.429842 2.300772 3.245870 9 H 3.066576 3.066213 1.098887 2.073462 3.847244 10 C 3.190208 2.867313 4.708590 4.369907 3.481040 11 C 3.015371 2.306162 3.862627 3.925907 3.696099 12 C 3.198418 2.841870 3.438075 3.615278 4.048548 13 C 2.841137 3.198563 3.437842 3.080568 3.489427 14 C 2.303798 3.014251 3.861068 3.022306 2.504797 15 C 2.866294 3.190379 4.708240 3.980076 2.878682 16 H 3.952664 3.489701 5.552395 5.234917 4.092902 17 H 3.748643 2.699818 4.271954 4.609895 4.467340 18 H 3.328009 2.793073 2.830298 3.424055 4.331874 19 H 2.793451 3.328787 2.830621 2.507928 3.517029 20 H 2.697639 3.747581 4.270247 3.163820 2.594091 21 H 3.488570 3.952630 5.551868 4.655546 3.163581 22 H 4.284319 3.897314 4.442899 4.678482 5.083975 23 H 3.896298 4.284357 4.443090 4.077451 4.432417 6 7 8 9 10 6 H 0.000000 7 H 3.930073 0.000000 8 O 2.074733 2.076593 0.000000 9 H 3.847684 1.816788 2.073460 0.000000 10 C 2.878437 4.890833 3.980552 5.717919 0.000000 11 C 2.505480 3.915221 3.024013 4.876244 1.381681 12 C 3.488834 3.084152 3.080797 4.509020 2.513242 13 C 4.047763 3.084020 3.615046 4.508817 2.917846 14 C 3.694401 3.914065 3.924452 4.874644 2.399898 15 C 3.480304 4.890602 4.369673 5.717544 1.413511 16 H 3.163622 5.831331 4.656217 6.499349 1.087353 17 H 2.594734 4.348595 3.165736 5.178196 2.139234 18 H 3.515547 2.336814 2.507281 3.810675 3.387877 19 H 4.332054 2.336933 3.424405 3.811023 3.849661 20 H 4.466012 4.347293 4.608457 5.176403 3.387437 21 H 4.092185 5.830973 5.234535 6.498768 2.167869 22 H 4.432247 3.936278 4.077581 5.487004 2.986362 23 H 5.082854 3.936834 4.678517 5.487275 3.484721 11 12 13 14 15 11 C 0.000000 12 C 1.514428 0.000000 13 C 2.555498 1.555474 0.000000 14 C 2.724102 2.555633 1.514529 0.000000 15 C 2.400007 2.918152 2.513103 1.381812 0.000000 16 H 2.150627 3.487194 4.003685 3.376952 2.167853 17 H 1.088684 2.211899 3.533210 3.805182 3.387493 18 H 2.154720 1.103009 2.211930 3.328468 3.849432 19 H 3.329074 2.211897 1.102988 2.154813 3.388124 20 H 3.805327 3.533268 2.211876 1.088705 2.139279 21 H 3.377043 4.003974 3.487069 2.150811 1.087331 22 H 2.128091 1.106656 2.186841 3.280605 3.486033 23 H 3.279610 2.186850 1.106651 2.128041 2.985215 16 17 18 19 20 16 H 0.000000 17 H 2.474124 0.000000 18 H 4.293560 2.488884 0.000000 19 H 4.931295 4.210758 2.363237 0.000000 20 H 4.273847 4.880398 4.210167 2.488849 0.000000 21 H 2.488349 4.273859 4.931011 4.293806 2.474283 22 H 3.838683 2.579086 1.761001 2.916155 4.220932 23 H 4.518390 4.220249 2.916954 1.761045 2.578881 21 22 23 21 H 0.000000 22 H 4.519778 0.000000 23 H 3.837483 2.287156 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): 1.9117397 1.0155424 0.9506446 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 379.0078230615 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000151 0.000000 0.000547 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.407429074255E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008543535 -0.017638239 -0.021374575 2 6 -0.008379358 0.017644932 -0.021317312 3 6 -0.017619840 -0.000023326 0.019389323 4 8 0.005484397 0.019202384 0.001044051 5 1 0.006406563 0.006165434 0.008335568 6 1 0.006385440 -0.006160333 0.008319936 7 1 0.003344434 0.000001441 0.000972474 8 8 0.005451192 -0.019192459 0.001018356 9 1 -0.000534716 0.000009061 -0.004241957 10 6 -0.018602605 -0.021469307 0.003485459 11 6 0.029515547 0.000282280 0.008904795 12 6 -0.001686121 0.006501525 -0.009648172 13 6 -0.001709928 -0.006483190 -0.009679902 14 6 0.029640985 -0.000275378 0.008961463 15 6 -0.018717860 0.021437976 0.003507383 16 1 0.000761207 0.000615935 0.000685323 17 1 -0.004895078 0.001052818 -0.000571279 18 1 -0.002181478 0.001312591 0.000369592 19 1 -0.002181490 -0.001312572 0.000371693 20 1 -0.004921409 -0.001058523 -0.000593245 21 1 0.000758461 -0.000611773 0.000691986 22 1 0.001113201 -0.000155720 0.000682049 23 1 0.001111989 0.000154444 0.000686990 ------------------------------------------------------------------- Cartesian Forces: Max 0.029640985 RMS 0.010347344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000207558 Magnitude of corrector gradient = 0.0865676112 Magnitude of analytic gradient = 0.0859514905 Magnitude of difference = 0.0012106766 Angle between gradients (degrees)= 0.6922 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000349 at pt 22 Maximum DWI gradient std dev = 0.000999569 at pt 28 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 = 0.13894 NET REACTION COORDINATE UP TO THIS POINT = 0.13894 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734841 0.686863 -0.958439 2 6 0 -0.735103 -0.685258 -0.959946 3 6 0 -2.390008 -0.000677 0.446947 4 8 0 -1.790016 1.155128 -0.165676 5 1 0 -0.442357 1.384626 -1.720969 6 1 0 -0.441307 -1.381919 -1.722897 7 1 0 -2.157684 -0.001728 1.522436 8 8 0 -1.789740 -1.155279 -0.167840 9 1 0 -3.467339 -0.000639 0.231478 10 6 0 2.120753 -0.713016 -0.707204 11 6 0 1.226481 -1.363052 0.098479 12 6 0 0.813401 -0.776821 1.429905 13 6 0 0.813056 0.774258 1.431135 14 6 0 1.224569 1.362917 0.100208 15 6 0 2.120057 0.715216 -0.706148 16 1 0 2.677458 -1.239520 -1.477741 17 1 0 1.074476 -2.436908 -0.002094 18 1 0 -0.170447 -1.176859 1.738768 19 1 0 -0.170611 1.173348 1.741726 20 1 0 1.071809 2.436877 0.001640 21 1 0 2.676304 1.243442 -1.475810 22 1 0 1.538821 -1.144523 2.186345 23 1 0 1.539219 1.141077 2.187302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372123 0.000000 3 C 2.277586 2.277435 0.000000 4 O 1.400407 2.265112 1.439161 0.000000 5 H 1.074184 2.224697 3.226805 2.070698 0.000000 6 H 2.224953 1.074125 3.226993 3.268113 2.766545 7 H 2.941663 2.941627 1.100296 2.079235 3.922244 8 O 2.265248 1.400218 1.439232 2.310408 3.267838 9 H 3.058613 3.058319 1.098667 2.075318 3.857658 10 C 3.190172 2.867152 4.710250 4.367760 3.463719 11 C 3.027542 2.329695 3.880269 3.938307 3.693933 12 C 3.200564 2.849146 3.439539 3.613320 4.022037 13 C 2.848454 3.200665 3.439298 3.077475 3.447371 14 C 2.327460 3.026427 3.878760 3.033413 2.468967 15 C 2.866164 3.190247 4.709864 3.971688 2.836183 16 H 3.952773 3.495839 5.560429 5.235856 4.083937 17 H 3.734457 2.694500 4.259049 4.597260 4.456392 18 H 3.326699 2.800637 2.824652 3.418783 4.313342 19 H 2.801056 3.327477 2.824979 2.502196 3.479762 20 H 2.692263 3.733270 4.257246 3.140210 2.523353 21 H 3.494762 3.952682 5.559886 4.655348 3.131466 22 H 4.291058 3.909066 4.446300 4.679910 5.058533 23 H 3.908113 4.291062 4.446488 4.076825 4.388683 6 7 8 9 10 6 H 0.000000 7 H 3.922124 0.000000 8 O 2.070709 2.079205 0.000000 9 H 3.858029 1.838958 2.075328 0.000000 10 C 2.836055 4.876705 3.972211 5.710988 0.000000 11 C 2.469673 3.915792 3.035076 4.889356 1.367989 12 C 3.446823 3.071917 3.077720 4.512585 2.506088 13 C 4.021249 3.071773 3.613085 4.512364 2.914541 14 C 3.692286 3.914668 3.936905 4.887793 2.400950 15 C 3.462995 4.876440 4.367498 5.710568 1.428233 16 H 3.131625 5.823383 4.656050 6.497291 1.086671 17 H 2.524234 4.324483 3.142257 5.159268 2.136276 18 H 3.478295 2.318803 2.501546 3.811157 3.383419 19 H 4.313499 2.318912 3.419141 3.811497 3.847854 20 H 4.454969 4.323106 4.595734 5.157342 3.394786 21 H 4.083266 5.823003 5.235474 6.496685 2.174194 22 H 4.388557 3.925673 4.076963 5.494690 2.982862 23 H 5.057434 3.926212 4.679948 5.494942 3.486260 11 12 13 14 15 11 C 0.000000 12 C 1.512282 0.000000 13 C 2.552447 1.551079 0.000000 14 C 2.725970 2.552573 1.512359 0.000000 15 C 2.401062 2.914832 2.505936 1.368074 0.000000 16 H 2.145942 3.484710 3.999107 3.372461 2.174177 17 H 1.089214 2.207865 3.526198 3.804164 3.394822 18 H 2.162550 1.106066 2.206530 3.328875 3.847592 19 H 3.329482 2.206506 1.106048 2.162648 3.383657 20 H 3.804308 3.526269 2.207875 1.089239 2.136330 21 H 3.372563 3.999380 3.484559 2.146075 1.086652 22 H 2.122379 1.110694 2.186046 3.276885 3.487546 23 H 3.275919 2.186045 1.110701 2.122305 2.981742 16 17 18 19 20 16 H 0.000000 17 H 2.486126 0.000000 18 H 4.296559 2.483577 0.000000 19 H 4.929341 4.198225 2.350209 0.000000 20 H 4.275813 4.873787 4.197607 2.483549 0.000000 21 H 2.482963 4.275823 4.929031 4.296787 2.486272 22 H 3.838104 2.583629 1.767192 2.914167 4.221074 23 H 4.516124 4.220357 2.914955 1.767229 2.583542 21 22 23 21 H 0.000000 22 H 4.517479 0.000000 23 H 3.836904 2.285601 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): 1.9089625 1.0151664 0.9494619 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 378.9579796370 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000330 0.000001 0.000609 Rot= 1.000000 0.000000 0.000117 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115001854111E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.22D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.76D-05 Max=4.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.22D-06 Max=9.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.30D-06 Max=1.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.18D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.35D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.03D-09 Max=7.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013637141 -0.010322601 -0.021235358 2 6 -0.013482142 0.010327048 -0.021169155 3 6 -0.011518917 -0.000017651 0.012324421 4 8 0.004125365 0.012503259 0.002443109 5 1 0.005575313 0.003905604 0.007502626 6 1 0.005559134 -0.003905810 0.007485596 7 1 0.001504965 0.000001720 0.000285416 8 8 0.004096401 -0.012495071 0.002427083 9 1 -0.000040299 0.000005795 -0.002336763 10 6 -0.011416045 -0.011890326 0.000199367 11 6 0.025723099 -0.005469852 0.013304225 12 6 -0.001387402 0.004396695 -0.006682129 13 6 -0.001402998 -0.004382425 -0.006697095 14 6 0.025829330 0.005483132 0.013377109 15 6 -0.011491500 0.011866685 0.000203389 16 1 0.000078304 0.000504075 0.000017226 17 1 -0.003240695 0.000711672 -0.000132205 18 1 -0.000586549 0.001116039 -0.000591091 19 1 -0.000587264 -0.001114708 -0.000592672 20 1 -0.003259454 -0.000721525 -0.000147078 21 1 0.000075369 -0.000500765 0.000019176 22 1 -0.000256530 0.000298987 -0.000004717 23 1 -0.000260347 -0.000299977 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.025829330 RMS 0.008326314 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 = 0.000056802 at pt 65 Maximum DWI gradient std dev = 0.034559927 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734520 0.687362 -0.958599 2 6 0 -0.734781 -0.685756 -0.960106 3 6 0 -2.390188 -0.000677 0.447145 4 8 0 -1.789996 1.155254 -0.165677 5 1 0 -0.442496 1.383996 -1.719004 6 1 0 -0.441450 -1.381296 -1.720941 7 1 0 -2.157499 -0.001728 1.522431 8 8 0 -1.789720 -1.155405 -0.167842 9 1 0 -3.467214 -0.000638 0.231121 10 6 0 2.120860 -0.712794 -0.707478 11 6 0 1.226084 -1.363200 0.098684 12 6 0 0.813435 -0.776769 1.429853 13 6 0 0.813091 0.774206 1.431084 14 6 0 1.224171 1.363065 0.100413 15 6 0 2.120165 0.714993 -0.706423 16 1 0 2.677770 -1.239527 -1.477498 17 1 0 1.074240 -2.436569 -0.001928 18 1 0 -0.170550 -1.176732 1.738665 19 1 0 -0.170715 1.173221 1.741623 20 1 0 1.071573 2.436533 0.001804 21 1 0 2.676614 1.243448 -1.475566 22 1 0 1.538809 -1.144438 2.186457 23 1 0 1.539206 1.140991 2.187414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373119 0.000000 3 C 2.278322 2.278171 0.000000 4 O 1.400599 2.265815 1.439430 0.000000 5 H 1.071818 2.223788 3.225373 2.069035 0.000000 6 H 2.224051 1.071769 3.225568 3.266728 2.765293 7 H 2.941976 2.941940 1.100175 2.079272 3.920251 8 O 2.265951 1.400411 1.439502 2.310660 3.266447 9 H 3.058823 3.058529 1.098477 2.075235 3.856050 10 C 3.190093 2.866921 4.710607 4.367831 3.462731 11 C 3.027643 2.329154 3.880118 3.938177 3.692592 12 C 3.200710 2.849063 3.439656 3.613348 4.020146 13 C 2.848372 3.200810 3.439415 3.077483 3.445489 14 C 2.326918 3.026526 3.878609 3.033016 2.467488 15 C 2.865934 3.190167 4.710221 3.971850 2.835509 16 H 3.952958 3.495691 5.560862 5.236103 4.083779 17 H 3.734404 2.693698 4.258814 4.596940 4.454835 18 H 3.326881 2.800496 2.824522 3.418666 4.311236 19 H 2.800916 3.327658 2.824849 2.502036 3.477676 20 H 2.691457 3.733212 4.257008 3.139793 2.522185 21 H 3.494613 3.952865 5.560319 4.655555 3.131751 22 H 4.291257 3.909023 4.446393 4.679963 5.056795 23 H 3.908069 4.291259 4.446581 4.076865 4.387061 6 7 8 9 10 6 H 0.000000 7 H 3.920139 0.000000 8 O 2.069052 2.079243 0.000000 9 H 3.856425 1.839249 2.075245 0.000000 10 C 2.835389 4.876726 3.972373 5.710929 0.000000 11 C 2.468204 3.915264 3.034681 4.888882 1.368777 12 C 3.444952 3.071759 3.077728 4.512571 2.506320 13 C 4.019368 3.071615 3.613113 4.512350 2.914597 14 C 3.690954 3.914139 3.936774 4.887317 2.401235 15 C 3.462014 4.876462 4.367569 5.710510 1.427787 16 H 3.131915 5.823361 4.656258 6.497311 1.086520 17 H 2.523078 4.323917 3.141843 5.158767 2.136495 18 H 3.476220 2.318481 2.501387 3.811021 3.383698 19 H 4.311404 2.318590 3.419025 3.811361 3.847917 20 H 4.453415 4.322537 4.595410 5.156838 3.394458 21 H 4.083113 5.822980 5.235722 6.496704 2.173869 22 H 4.386945 3.925481 4.077002 5.494714 2.983280 23 H 5.055707 3.926020 4.680002 5.494965 3.486437 11 12 13 14 15 11 C 0.000000 12 C 1.512016 0.000000 13 C 2.552324 1.550976 0.000000 14 C 2.726267 2.552451 1.512093 0.000000 15 C 2.401346 2.914888 2.506169 1.368864 0.000000 16 H 2.146400 3.484620 3.998999 3.372868 2.173851 17 H 1.088715 2.207477 3.525734 3.803968 3.394497 18 H 2.162150 1.106147 2.206426 3.328615 3.847655 19 H 3.329223 2.206402 1.106128 2.162248 3.383937 20 H 3.804107 3.525801 2.207484 1.088735 2.136546 21 H 3.372969 3.999272 3.484468 2.146534 1.086500 22 H 2.122369 1.110764 2.185967 3.276911 3.487723 23 H 3.275945 2.185966 1.110770 2.122295 2.982161 16 17 18 19 20 16 H 0.000000 17 H 2.486266 0.000000 18 H 4.296576 2.483215 0.000000 19 H 4.929295 4.197674 2.349954 0.000000 20 H 4.275700 4.873104 4.197051 2.483185 0.000000 21 H 2.482976 4.275715 4.928985 4.296803 2.486409 22 H 3.838077 2.583497 1.767334 2.914084 4.220707 23 H 4.516057 4.219994 2.914872 1.767370 2.583409 21 22 23 21 H 0.000000 22 H 4.517412 0.000000 23 H 3.836876 2.285429 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): 1.9088184 1.0151914 0.9494550 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 378.9614759964 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114964023841E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014005976 -0.011829587 -0.020261422 2 6 -0.013851786 0.011829378 -0.020195844 3 6 -0.011173227 -0.000017215 0.012012988 4 8 0.004127866 0.012273845 0.002461220 5 1 0.005883400 0.004614807 0.006653319 6 1 0.005867454 -0.004610782 0.006639269 7 1 0.001480458 0.000001667 0.000322246 8 8 0.004099510 -0.012265539 0.002445058 9 1 -0.000117436 0.000005734 -0.002311247 10 6 -0.011857781 -0.012314580 0.000670623 11 6 0.026159261 -0.004907879 0.012756082 12 6 -0.001442685 0.004357415 -0.006557110 13 6 -0.001458128 -0.004343443 -0.006571780 14 6 0.026267165 0.004919580 0.012827225 15 6 -0.011934729 0.012290326 0.000676328 16 1 0.000089420 0.000457896 -0.000024592 17 1 -0.003257235 0.000493153 -0.000161870 18 1 -0.000567414 0.001121008 -0.000566485 19 1 -0.000568183 -0.001119733 -0.000568027 20 1 -0.003276395 -0.000500565 -0.000176394 21 1 0.000086512 -0.000454556 -0.000022735 22 1 -0.000273131 0.000301029 -0.000025517 23 1 -0.000276941 -0.000301960 -0.000021333 ------------------------------------------------------------------- Cartesian Forces: Max 0.026267165 RMS 0.008341623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004643 Magnitude of corrector gradient = 0.0692243323 Magnitude of analytic gradient = 0.0692907207 Magnitude of difference = 0.0002446272 Angle between gradients (degrees)= 0.1948 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000051176 at pt 34 Maximum DWI gradient std dev = 0.043612398 at pt 29 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 = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 0.40724 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742862 0.682302 -0.969031 2 6 0 -0.743045 -0.680698 -0.970502 3 6 0 -2.394823 -0.000685 0.451964 4 8 0 -1.788646 1.159099 -0.164488 5 1 0 -0.408416 1.408835 -1.682593 6 1 0 -0.407456 -1.406109 -1.684605 7 1 0 -2.151937 -0.001718 1.524118 8 8 0 -1.788380 -1.159246 -0.166658 9 1 0 -3.467918 -0.000610 0.220471 10 6 0 2.115847 -0.717811 -0.707543 11 6 0 1.239366 -1.366638 0.105873 12 6 0 0.812821 -0.774867 1.426905 13 6 0 0.812470 0.772311 1.428131 14 6 0 1.237506 1.366510 0.107642 15 6 0 2.115119 0.719999 -0.706488 16 1 0 2.676624 -1.237005 -1.479277 17 1 0 1.058831 -2.435081 -0.001599 18 1 0 -0.173544 -1.171207 1.733856 19 1 0 -0.173718 1.167704 1.736802 20 1 0 1.056063 2.435006 0.002062 21 1 0 2.675448 1.240943 -1.477344 22 1 0 1.535863 -1.142400 2.187433 23 1 0 1.536236 1.138946 2.188420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363001 0.000000 3 C 2.283566 2.283462 0.000000 4 O 1.402956 2.264462 1.446570 0.000000 5 H 1.071856 2.232755 3.238657 2.066893 0.000000 6 H 2.232937 1.071814 3.238793 3.286142 2.814944 7 H 2.944345 2.944337 1.099322 2.081074 3.913123 8 O 2.264555 1.402818 1.446627 2.318346 3.285940 9 H 3.050772 3.050552 1.097780 2.076794 3.868946 10 C 3.193887 2.871200 4.712205 4.366092 3.441693 11 C 3.046769 2.357764 3.897812 3.952378 3.690128 12 C 3.206868 2.859571 3.440763 3.611147 3.991109 13 C 2.858941 3.206915 3.440517 3.074385 3.401813 14 C 2.355679 3.045659 3.896357 3.045434 2.432240 15 C 2.870262 3.193862 4.711791 3.965596 2.792043 16 H 3.954362 3.501780 5.565767 5.235324 4.069309 17 H 3.728284 2.695068 4.249674 4.588331 4.444574 18 H 3.326442 2.806863 2.819122 3.412124 4.287646 19 H 2.807325 3.327194 2.819442 2.494588 3.435912 20 H 2.692791 3.726966 4.247778 3.122186 2.456784 21 H 3.500757 3.954198 5.565206 4.653860 3.095243 22 H 4.299463 3.921625 4.445858 4.677690 5.026541 23 H 3.920753 4.299420 4.446039 4.073257 4.340421 6 7 8 9 10 6 H 0.000000 7 H 3.912983 0.000000 8 O 2.066896 2.081050 0.000000 9 H 3.869260 1.852378 2.076813 0.000000 10 C 2.792035 4.868993 3.966159 5.705613 0.000000 11 C 2.432980 3.921143 3.047053 4.902824 1.360457 12 C 3.401329 3.065453 3.074645 4.514387 2.501400 13 C 3.990346 3.065297 3.610913 4.514153 2.912106 14 C 3.688559 3.920049 3.951035 4.901302 2.404248 15 C 3.440993 4.868701 4.365809 5.705158 1.437810 16 H 3.095529 5.819048 4.654597 6.494090 1.086096 17 H 2.457904 4.307912 3.124358 5.144650 2.136506 18 H 3.434497 2.307755 2.493951 3.809663 3.377471 19 H 4.287794 2.307842 3.412476 3.809983 3.843449 20 H 4.443073 4.306454 4.586717 5.142600 3.401020 21 H 4.068677 5.818645 5.234937 6.493456 2.177719 22 H 4.340358 3.916760 4.073404 5.496403 2.982875 23 H 5.025491 3.917274 4.677729 5.496633 3.488567 11 12 13 14 15 11 C 0.000000 12 C 1.509058 0.000000 13 C 2.550629 1.547179 0.000000 14 C 2.733150 2.550746 1.509112 0.000000 15 C 2.404356 2.912382 2.501245 1.360511 0.000000 16 H 2.143645 3.483277 3.995678 3.371597 2.177695 17 H 1.088905 2.203963 3.520253 3.807355 3.401050 18 H 2.164448 1.106445 2.200671 3.328009 3.843165 19 H 3.328607 2.200654 1.106427 2.164541 3.377704 20 H 3.807476 3.520316 2.203988 1.088922 2.136561 21 H 3.371703 3.995938 3.483114 2.143741 1.086080 22 H 2.114493 1.111878 2.183106 3.272487 3.489820 23 H 3.271556 2.183097 1.111889 2.114393 2.981797 16 17 18 19 20 16 H 0.000000 17 H 2.497233 0.000000 18 H 4.295580 2.475465 0.000000 19 H 4.924453 4.185842 2.338913 0.000000 20 H 4.278346 4.870089 4.185190 2.475427 0.000000 21 H 2.477949 4.278367 4.924127 4.295794 2.497365 22 H 3.841229 2.586589 1.768795 2.909006 4.219464 23 H 4.516373 4.218739 2.909774 1.768821 2.586600 21 22 23 21 H 0.000000 22 H 4.517694 0.000000 23 H 3.840056 2.281345 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): 1.9044470 1.0140121 0.9476461 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 378.8667543223 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000326 0.000000 0.000600 Rot= 1.000000 0.000000 0.000110 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174967819480E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.20D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.93D-04 Max=7.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=4.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.31D-06 Max=8.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=9.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.05D-08 Max=3.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.95D-09 Max=5.39D-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 -0.016141275 -0.006310512 -0.019211602 2 6 -0.016004574 0.006311325 -0.019142938 3 6 -0.006758638 -0.000012304 0.006638953 4 8 0.002630438 0.007379344 0.003271786 5 1 0.004456956 0.002637453 0.005425673 6 1 0.004445972 -0.002637386 0.005413406 7 1 0.000397193 0.000001369 0.000213349 8 8 0.002607579 -0.007374513 0.003262898 9 1 -0.000073245 0.000003220 -0.001163302 10 6 -0.007117878 -0.006754785 -0.000905478 11 6 0.023155300 -0.007686175 0.013812138 12 6 -0.000805177 0.002808008 -0.004550437 13 6 -0.000815033 -0.002797541 -0.004551937 14 6 0.023245215 0.007702131 0.013887661 15 6 -0.007164782 0.006735557 -0.000910200 16 1 -0.000390902 0.000349757 -0.000461738 17 1 -0.001602471 0.000132847 0.000275148 18 1 -0.000418204 0.000642575 -0.000907569 19 1 -0.000420076 -0.000641311 -0.000909647 20 1 -0.001614670 -0.000139413 0.000266883 21 1 -0.000394541 -0.000348187 -0.000462943 22 1 -0.000606783 0.000331375 0.000352448 23 1 -0.000610405 -0.000332835 0.000357448 ------------------------------------------------------------------- Cartesian Forces: Max 0.023245215 RMS 0.007143875 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 = 0.000007494 at pt 25 Maximum DWI gradient std dev = 0.010812891 at pt 36 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 0.67603 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753610 0.679004 -0.980703 2 6 0 -0.753711 -0.677400 -0.982130 3 6 0 -2.398234 -0.000692 0.455052 4 8 0 -1.787728 1.161833 -0.162797 5 1 0 -0.378395 1.426817 -1.649552 6 1 0 -0.377505 -1.424080 -1.651636 7 1 0 -2.151236 -0.001709 1.525616 8 8 0 -1.787473 -1.161980 -0.164970 9 1 0 -3.468716 -0.000592 0.214038 10 6 0 2.112207 -0.721175 -0.708287 11 6 0 1.253654 -1.371843 0.114609 12 6 0 0.812491 -0.773483 1.424564 13 6 0 0.812135 0.770932 1.425793 14 6 0 1.251848 1.371726 0.116425 15 6 0 2.111455 0.723351 -0.707236 16 1 0 2.672481 -1.234675 -1.483922 17 1 0 1.052042 -2.435924 0.001949 18 1 0 -0.176700 -1.167526 1.726174 19 1 0 -0.176891 1.164032 1.729105 20 1 0 1.049201 2.435813 0.005566 21 1 0 2.671275 1.238618 -1.482007 22 1 0 1.530384 -1.139903 2.191636 23 1 0 1.530732 1.136435 2.192665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356405 0.000000 3 C 2.286519 2.286456 0.000000 4 O 1.404099 2.263466 1.451179 0.000000 5 H 1.071153 2.239206 3.247598 2.065642 0.000000 6 H 2.239323 1.071120 3.247693 3.300351 2.850897 7 H 2.949299 2.949309 1.098688 2.082476 3.907089 8 O 2.263518 1.404005 1.451222 2.323814 3.300205 9 H 3.043199 3.043048 1.097278 2.078210 3.880793 10 C 3.201190 2.879304 4.713442 4.364949 3.420957 11 C 3.071611 2.390523 3.915641 3.968183 3.688949 12 C 3.216784 2.873047 3.441789 3.609197 3.963549 13 C 2.872495 3.216774 3.441542 3.071760 3.362335 14 C 2.388601 3.070506 3.914243 3.059582 2.404039 15 C 2.878428 3.201070 4.713008 3.961352 2.753575 16 H 3.956450 3.507299 5.567269 5.232790 4.052014 17 H 3.732126 2.705839 4.247360 4.586425 4.437834 18 H 3.327113 2.812131 2.812911 3.404341 4.262256 19 H 2.812635 3.327820 2.813211 2.484773 3.394847 20 H 2.703559 3.730701 4.245398 3.114408 2.407388 21 H 3.506325 3.956202 5.566687 4.650690 3.060062 22 H 4.311472 3.937486 4.443824 4.674529 4.998622 23 H 3.936715 4.311381 4.443999 4.069524 4.300200 6 7 8 9 10 6 H 0.000000 7 H 3.906941 0.000000 8 O 2.065642 2.082458 0.000000 9 H 3.881062 1.859029 2.078232 0.000000 10 C 2.753661 4.866714 3.961944 5.702335 0.000000 11 C 2.404793 3.932110 3.061153 4.918434 1.355596 12 C 3.361900 3.064234 3.072029 4.515691 2.498210 13 C 3.962813 3.064068 3.608966 4.515450 2.910476 14 C 3.687460 3.931046 3.966903 4.916961 2.408445 15 C 3.420274 4.866403 4.364649 5.701855 1.444527 16 H 3.060461 5.817712 4.651463 6.490018 1.085909 17 H 2.408688 4.302088 3.116671 5.139365 2.137463 18 H 3.393486 2.301770 2.484159 3.806003 3.371191 19 H 4.262390 2.301825 3.404676 3.806296 3.838601 20 H 4.436280 4.300566 4.584748 5.137227 3.406779 21 H 4.051395 5.817287 5.232388 6.489353 2.179906 22 H 4.300179 3.910678 4.069675 5.495446 2.987207 23 H 4.997625 3.911165 4.674573 5.495659 3.493473 11 12 13 14 15 11 C 0.000000 12 C 1.506202 0.000000 13 C 2.550614 1.544415 0.000000 14 C 2.743571 2.550722 1.506235 0.000000 15 C 2.408546 2.910737 2.498061 1.355630 0.000000 16 H 2.141772 3.483038 3.993718 3.372334 2.179876 17 H 1.088856 2.201120 3.516932 3.814607 3.406805 18 H 2.164440 1.106679 2.196734 3.328639 3.838301 19 H 3.329222 2.196721 1.106661 2.164525 3.371422 20 H 3.814700 3.516982 2.201153 1.088869 2.137520 21 H 3.372439 3.993968 3.482877 2.141839 1.085895 22 H 2.108179 1.112670 2.180295 3.269918 3.494684 23 H 3.269029 2.180283 1.112684 2.108059 2.986186 16 17 18 19 20 16 H 0.000000 17 H 2.505321 0.000000 18 H 4.292675 2.468116 0.000000 19 H 4.918969 4.177682 2.331559 0.000000 20 H 4.280899 4.871739 4.177005 2.468059 0.000000 21 H 2.473295 4.280923 4.918629 4.292884 2.505448 22 H 3.850077 2.589057 1.769620 2.904624 4.218552 23 H 4.521399 4.217835 2.905369 1.769640 2.589142 21 22 23 21 H 0.000000 22 H 4.522681 0.000000 23 H 3.848960 2.276338 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): 1.8985472 1.0118542 0.9451925 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 378.6935701152 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000243 0.000000 0.000584 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224393548561E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.20D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.65D-04 Max=6.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.51D-06 Max=7.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.99D-07 Max=8.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.34D-07 Max=1.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.36D-08 Max=2.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=4.98D-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 -0.016332139 -0.003055176 -0.017419832 2 6 -0.016218428 0.003058341 -0.017352803 3 6 -0.004191943 -0.000008762 0.003344562 4 8 0.001254300 0.004233909 0.003560003 5 1 0.002969660 0.001390274 0.003830191 6 1 0.002963127 -0.001391888 0.003821415 7 1 -0.000133709 0.000001061 0.000166207 8 8 0.001237811 -0.004233446 0.003556125 9 1 -0.000099698 0.000001543 -0.000590394 10 6 -0.004317479 -0.003772559 -0.001400139 11 6 0.020857360 -0.008280462 0.013111922 12 6 -0.000205296 0.001543310 -0.002778264 13 6 -0.000210938 -0.001535840 -0.002769577 14 6 0.020933006 0.008297818 0.013182528 15 6 -0.004345357 0.003757107 -0.001408146 16 1 -0.000647753 0.000272183 -0.000685147 17 1 -0.000220192 -0.000221021 0.000641237 18 1 -0.000389655 0.000351476 -0.001081395 19 1 -0.000392137 -0.000350383 -0.001083539 20 1 -0.000226851 0.000216787 0.000637674 21 1 -0.000651807 -0.000272092 -0.000688209 22 1 -0.000814256 0.000320826 0.000699920 23 1 -0.000817626 -0.000323008 0.000705660 ------------------------------------------------------------------- Cartesian Forces: Max 0.020933006 RMS 0.006315332 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 = 0.000005043 at pt 27 Maximum DWI gradient std dev = 0.010920374 at pt 47 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 0.94504 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765947 0.677001 -0.993079 2 6 0 -0.765970 -0.675394 -0.994458 3 6 0 -2.400872 -0.000698 0.456832 4 8 0 -1.787344 1.163669 -0.160761 5 1 0 -0.356031 1.438487 -1.623864 6 1 0 -0.355190 -1.435748 -1.626002 7 1 0 -2.153601 -0.001701 1.526940 8 8 0 -1.787096 -1.163816 -0.162935 9 1 0 -3.469783 -0.000583 0.209971 10 6 0 2.109546 -0.723461 -0.709351 11 6 0 1.268912 -1.377968 0.124103 12 6 0 0.812519 -0.772660 1.423007 13 6 0 0.812160 0.770114 1.424245 14 6 0 1.267160 1.377864 0.125970 15 6 0 2.108778 0.725626 -0.708305 16 1 0 2.666114 -1.232472 -1.490617 17 1 0 1.054936 -2.439316 0.009051 18 1 0 -0.180258 -1.165095 1.715975 19 1 0 -0.180473 1.161611 1.718886 20 1 0 1.052052 2.439179 0.012651 21 1 0 2.664871 1.236412 -1.488735 22 1 0 1.522430 -1.137246 2.199157 23 1 0 1.522748 1.133756 2.200241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352395 0.000000 3 C 2.287902 2.287872 0.000000 4 O 1.404582 2.262832 1.453818 0.000000 5 H 1.070412 2.243367 3.252986 2.065151 0.000000 6 H 2.243440 1.070386 3.253057 3.309829 2.874236 7 H 2.955793 2.955812 1.098306 2.083402 3.902942 8 O 2.262850 1.404522 1.453849 2.327486 3.309719 9 H 3.035981 3.035889 1.097047 2.079309 3.889643 10 C 3.210959 2.890016 4.714471 4.364397 3.404324 11 C 3.100265 2.426012 3.933815 3.985194 3.691646 12 C 3.229635 2.888810 3.443153 3.607905 3.941840 13 C 2.888347 3.229568 3.442908 3.069943 3.332020 14 C 2.424253 3.099168 3.932475 3.075400 2.387539 15 C 2.889204 3.210750 4.714025 3.958718 2.724280 16 H 3.958873 3.512223 5.566342 5.229082 4.035485 17 H 3.745838 2.726563 4.253230 4.592264 4.437859 18 H 3.327961 2.815903 2.805778 3.395292 4.238403 19 H 2.816449 3.328608 2.806049 2.472876 3.358789 20 H 2.724314 3.744334 4.251233 3.117558 2.379551 21 H 3.511286 3.958533 5.565736 4.646614 3.030667 22 H 4.326491 3.955914 4.440691 4.670977 4.977801 23 H 3.955255 4.326356 4.440862 4.065949 4.271587 6 7 8 9 10 6 H 0.000000 7 H 3.902796 0.000000 8 O 2.065155 2.083391 0.000000 9 H 3.889882 1.861919 2.079328 0.000000 10 C 2.724432 4.867890 3.959331 5.700581 0.000000 11 C 2.388287 3.946601 3.076920 4.935564 1.352661 12 C 3.331619 3.066439 3.070214 4.517264 2.496327 13 C 3.941135 3.066265 3.607681 4.517020 2.909675 14 C 3.690236 3.945569 3.983978 4.934146 2.413077 15 C 3.403652 4.867566 4.364087 5.700084 1.449087 16 H 3.031160 5.818084 4.647422 6.485274 1.085927 17 H 2.380967 4.305886 3.119875 5.144012 2.138332 18 H 3.357479 2.298544 2.472293 3.800672 3.364587 19 H 4.238523 2.298558 3.395600 3.800931 3.833278 20 H 4.436280 4.304320 4.590552 5.141825 3.412018 21 H 4.034855 5.817636 5.228657 6.484577 2.181038 22 H 4.271580 3.905706 4.066097 5.492818 2.995887 23 H 4.976861 3.906167 4.671029 5.493020 3.501329 11 12 13 14 15 11 C 0.000000 12 C 1.503943 0.000000 13 C 2.552107 1.542775 0.000000 14 C 2.755833 2.552206 1.503962 0.000000 15 C 2.413170 2.909921 2.496190 1.352683 0.000000 16 H 2.140248 3.483740 3.992984 3.374060 2.181006 17 H 1.088798 2.199040 3.515985 3.824862 3.412043 18 H 2.163207 1.106997 2.194319 3.330131 3.832968 19 H 3.330693 2.194307 1.106980 2.163282 3.364820 20 H 3.824926 3.516019 2.199073 1.088808 2.138389 21 H 3.374157 3.993221 3.483593 2.140298 1.085915 22 H 2.104297 1.113240 2.177841 3.269410 3.502489 23 H 3.268568 2.177829 1.113257 2.104166 2.994936 16 17 18 19 20 16 H 0.000000 17 H 2.510253 0.000000 18 H 4.288193 2.462301 0.000000 19 H 4.912800 4.173301 2.326708 0.000000 20 H 4.283227 4.878497 4.172612 2.462223 0.000000 21 H 2.468886 4.283250 4.912449 4.288404 2.510376 22 H 3.864131 2.590463 1.770137 2.900910 4.218160 23 H 4.530867 4.217464 2.901630 1.770153 2.590605 21 22 23 21 H 0.000000 22 H 4.532104 0.000000 23 H 3.863098 2.271002 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): 1.8913731 1.0087597 0.9421898 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 378.4374137020 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000134 0.000000 0.000496 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.266291050172E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.44D-04 Max=6.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.85D-06 Max=7.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.28D-07 Max=7.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.29D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.66D-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 -0.015473537 -0.001463254 -0.015407966 2 6 -0.015384224 0.001469152 -0.015346195 3 6 -0.002946211 -0.000006284 0.001581245 4 8 0.000196367 0.002369493 0.003442060 5 1 0.001686427 0.000658623 0.002368638 6 1 0.001683037 -0.000660514 0.002363269 7 1 -0.000346186 0.000000800 0.000122069 8 8 0.000186257 -0.002373172 0.003441931 9 1 -0.000117010 0.000000526 -0.000341144 10 6 -0.002740906 -0.002230153 -0.001412680 11 6 0.018951443 -0.007672955 0.011748352 12 6 0.000286333 0.000669711 -0.001381602 13 6 0.000283717 -0.000664445 -0.001366584 14 6 0.019015391 0.007689416 0.011809418 15 6 -0.002757658 0.002217766 -0.001419867 16 1 -0.000733663 0.000224926 -0.000738684 17 1 0.000786868 -0.000458210 0.000906417 18 1 -0.000361445 0.000207708 -0.001162740 19 1 -0.000364061 -0.000206693 -0.001164820 20 1 0.000784137 0.000456098 0.000905828 21 1 -0.000737773 -0.000225782 -0.000742443 22 1 -0.000947053 0.000273308 0.000894725 23 1 -0.000950251 -0.000276066 0.000900774 ------------------------------------------------------------------- Cartesian Forces: Max 0.019015391 RMS 0.005620605 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 = 0.000002880 at pt 27 Maximum DWI gradient std dev = 0.008981486 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.21426 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779094 0.675785 -1.005619 2 6 0 -0.779048 -0.674174 -1.006947 3 6 0 -2.403192 -0.000702 0.457792 4 8 0 -1.787482 1.164853 -0.158592 5 1 0 -0.342434 1.445264 -1.606963 6 1 0 -0.341623 -1.442528 -1.609137 7 1 0 -2.157605 -0.001693 1.528051 8 8 0 -1.787238 -1.165004 -0.160765 9 1 0 -3.471129 -0.000581 0.206994 10 6 0 2.107563 -0.725054 -0.710540 11 6 0 1.284817 -1.384245 0.133790 12 6 0 0.812931 -0.772301 1.422237 13 6 0 0.812570 0.769759 1.423489 14 6 0 1.283116 1.384155 0.135706 15 6 0 2.106783 0.727210 -0.709500 16 1 0 2.658597 -1.230369 -1.498294 17 1 0 1.066752 -2.444811 0.019437 18 1 0 -0.184100 -1.163346 1.703782 19 1 0 -0.184344 1.159873 1.706673 20 1 0 1.063854 2.444661 0.023039 21 1 0 2.657313 1.234299 -1.496452 22 1 0 1.512399 -1.134879 2.209186 23 1 0 1.512688 1.131359 2.210336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349960 0.000000 3 C 2.288428 2.288420 0.000000 4 O 1.404809 2.262447 1.455180 0.000000 5 H 1.069759 2.245589 3.255880 2.065084 0.000000 6 H 2.245633 1.069739 3.255937 3.315573 2.887793 7 H 2.962896 2.962914 1.098074 2.083887 3.900877 8 O 2.262441 1.404772 1.455201 2.329858 3.315486 9 H 3.029019 3.028973 1.096991 2.080038 3.894822 10 C 3.222144 2.902235 4.715569 4.364375 3.393573 11 C 3.130768 2.462726 3.952287 4.002800 3.699228 12 C 3.244377 2.906022 3.445136 3.607455 3.927915 13 C 2.905649 3.244259 3.444896 3.069096 3.312700 14 C 2.461121 3.129680 3.951004 3.092454 2.383913 15 C 2.901485 3.221859 4.715114 3.957313 2.705495 16 H 3.961549 3.516842 5.564176 5.224893 4.022065 17 H 3.767759 2.756011 4.266888 4.605216 4.445634 18 H 3.328254 2.818032 2.797963 3.385229 4.217932 19 H 2.818616 3.328834 2.798200 2.459530 3.329659 20 H 2.753818 3.766204 4.264882 3.130657 2.373467 21 H 3.515927 3.961119 5.563543 4.642294 3.009186 22 H 4.343319 3.975739 4.436845 4.667371 4.965938 23 H 3.975195 4.343145 4.437013 4.062519 4.255794 6 7 8 9 10 6 H 0.000000 7 H 3.900736 0.000000 8 O 2.065092 2.083881 0.000000 9 H 3.895042 1.862939 2.080052 0.000000 10 C 2.705689 4.870954 3.957939 5.699871 0.000000 11 C 2.384637 3.963039 3.093921 4.953676 1.350680 12 C 3.312314 3.070686 3.069363 4.519462 2.495404 13 C 3.927238 3.070506 3.607239 4.519222 2.909563 14 C 3.697890 3.962039 4.001647 4.952314 2.417563 15 C 3.392904 4.870619 4.364055 5.699363 1.452265 16 H 3.009753 5.819296 4.643135 6.480272 1.086065 17 H 2.374940 4.317548 3.132992 5.157694 2.138625 18 H 3.328391 2.296745 2.458981 3.794332 3.357494 19 H 4.218036 2.296715 3.385505 3.794555 3.827363 20 H 4.444052 4.315959 4.603497 5.155494 3.416806 21 H 4.021407 5.818825 5.224438 6.479542 2.181501 22 H 4.255777 3.900895 4.062658 5.489168 3.007820 23 H 4.965051 3.901329 4.667431 5.489362 3.511647 11 12 13 14 15 11 C 0.000000 12 C 1.502414 0.000000 13 C 2.554619 1.542061 0.000000 14 C 2.768401 2.554709 1.502425 0.000000 15 C 2.417645 2.909792 2.495284 1.350695 0.000000 16 H 2.138843 3.485084 3.993138 3.376039 2.181470 17 H 1.088774 2.197627 3.517021 3.836836 3.416830 18 H 2.161339 1.107363 2.192900 3.331868 3.827045 19 H 3.332406 2.192888 1.107348 2.161406 3.357730 20 H 3.836875 3.517039 2.197658 1.088780 2.138680 21 H 3.376123 3.993362 3.484958 2.138882 1.086056 22 H 2.102677 1.113557 2.175943 3.270691 3.512748 23 H 3.269898 2.175933 1.113573 2.102545 3.006946 16 17 18 19 20 16 H 0.000000 17 H 2.512438 0.000000 18 H 4.282371 2.458414 0.000000 19 H 4.905852 4.172020 2.323221 0.000000 20 H 4.285266 4.889474 4.171330 2.458313 0.000000 21 H 2.464670 4.285283 4.905489 4.282589 2.512557 22 H 3.881791 2.590276 1.770411 2.897817 4.218239 23 H 4.543655 4.217569 2.898510 1.770425 2.590459 21 22 23 21 H 0.000000 22 H 4.544842 0.000000 23 H 3.880855 2.266238 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): 1.8834231 1.0048936 0.9387904 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 378.1133035646 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000036 0.000000 0.000370 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.302807544797E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=5.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.31D-06 Max=6.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.74D-07 Max=7.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.27D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014215400 -0.000749003 -0.013459925 2 6 -0.014148354 0.000757035 -0.013406496 3 6 -0.002453145 -0.000004625 0.000750422 4 8 -0.000518850 0.001326703 0.003085960 5 1 0.000759073 0.000292553 0.001240414 6 1 0.000757515 -0.000293907 0.001237639 7 1 -0.000404571 0.000000613 0.000089010 8 8 -0.000523482 -0.001333484 0.003089050 9 1 -0.000130494 -0.000000029 -0.000241996 10 6 -0.001838358 -0.001397290 -0.001322964 11 6 0.017221688 -0.006585396 0.010368107 12 6 0.000657751 0.000174294 -0.000422778 13 6 0.000657121 -0.000170422 -0.000405156 14 6 0.017275405 0.006599532 0.010418925 15 6 -0.001848699 0.001387256 -0.001327935 16 1 -0.000705142 0.000189637 -0.000689642 17 1 0.001415601 -0.000567587 0.001068257 18 1 -0.000323360 0.000147378 -0.001180546 19 1 -0.000325784 -0.000146308 -0.001182496 20 1 0.001415346 0.000566966 0.001069265 21 1 -0.000708992 -0.000190882 -0.000693256 22 1 -0.001005934 0.000201562 0.000955126 23 1 -0.001008937 -0.000204595 0.000961017 ------------------------------------------------------------------- Cartesian Forces: Max 0.017275405 RMS 0.005004448 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 = 0.000001574 at pt 34 Maximum DWI gradient std dev = 0.006211748 at pt 35 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 = 0.26950 NET REACTION COORDINATE UP TO THIS POINT = 1.48376 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792519 0.675025 -1.017954 2 6 0 -0.792417 -0.673406 -1.019234 3 6 0 -2.405511 -0.000706 0.458322 4 8 0 -1.788059 1.165608 -0.156462 5 1 0 -0.336533 1.448874 -1.598095 6 1 0 -0.335738 -1.446142 -1.600287 7 1 0 -2.162369 -0.001687 1.528979 8 8 0 -1.787817 -1.165764 -0.158632 9 1 0 -3.472763 -0.000583 0.204437 10 6 0 2.106040 -0.726192 -0.711807 11 6 0 1.301014 -1.390174 0.143406 12 6 0 0.813706 -0.772236 1.422118 13 6 0 0.813346 0.769697 1.423388 14 6 0 1.299362 1.390097 0.145368 15 6 0 2.105251 0.728338 -0.710770 16 1 0 2.650903 -1.228423 -1.506050 17 1 0 1.085514 -2.451636 0.032468 18 1 0 -0.188023 -1.161867 1.690177 19 1 0 -0.188296 1.158407 1.693048 20 1 0 1.082621 2.451482 0.036087 21 1 0 2.649578 1.232339 -1.504249 22 1 0 1.500898 -1.133120 2.220713 23 1 0 1.501156 1.129565 2.221932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348431 0.000000 3 C 2.288613 2.288618 0.000000 4 O 1.404969 2.262222 1.455849 0.000000 5 H 1.069266 2.246549 3.257423 2.065301 0.000000 6 H 2.246577 1.069252 3.257471 3.318901 2.895017 7 H 2.970067 2.970079 1.097919 2.084082 3.900820 8 O 2.262202 1.404947 1.455863 2.331373 3.318827 9 H 3.022316 3.022304 1.097034 2.080500 3.896920 10 C 3.234003 2.915192 4.716950 4.364781 3.388596 11 C 3.161754 2.499588 3.970910 4.020487 3.711413 12 C 3.260135 2.923970 3.447829 3.607816 3.921488 13 C 2.923682 3.259973 3.447595 3.069198 3.303462 14 C 2.498121 3.160676 3.969680 3.110251 2.391499 15 C 2.914494 3.233654 4.716488 3.956808 2.696077 16 H 3.964657 3.521574 5.561778 5.220838 4.012626 17 H 3.795576 2.791917 4.286684 4.623588 4.460374 18 H 3.327696 2.818651 2.789805 3.374511 4.201280 19 H 2.819269 3.328209 2.790006 2.445400 3.307260 20 H 2.789794 3.793994 4.284691 3.151404 2.385324 21 H 3.520669 3.964143 5.561116 4.638276 2.995423 22 H 4.360977 3.995985 4.432654 4.663942 4.962474 23 H 3.995549 4.360773 4.432819 4.059186 4.251078 6 7 8 9 10 6 H 0.000000 7 H 3.900684 0.000000 8 O 2.065312 2.084082 0.000000 9 H 3.897126 1.863208 2.080507 0.000000 10 C 2.696294 4.874971 3.957442 5.699917 0.000000 11 C 2.392186 3.980294 3.111666 4.972287 1.349195 12 C 3.303075 3.076068 3.069456 4.522391 2.495172 13 C 3.920835 3.075884 3.607610 4.522157 2.909948 14 C 3.710136 3.979324 4.019392 4.970981 2.421602 15 C 3.387924 4.874628 4.364455 5.699402 1.454531 16 H 2.996049 5.820986 4.639148 6.475542 1.086248 17 H 2.386811 4.334805 3.153730 5.178332 2.138358 18 H 3.306023 2.295658 2.444882 3.787548 3.349935 19 H 4.201365 2.295583 3.374753 3.787736 3.820866 20 H 4.458804 4.333212 4.621883 5.176146 3.421161 21 H 4.011931 5.820492 5.220350 6.474779 2.181569 22 H 4.251031 3.895917 4.059310 5.485009 3.021831 23 H 4.961633 3.896323 4.664008 5.485198 3.523711 11 12 13 14 15 11 C 0.000000 12 C 1.501474 0.000000 13 C 2.557581 1.541933 0.000000 14 C 2.780272 2.557662 1.501480 0.000000 15 C 2.421675 2.910159 2.495068 1.349205 0.000000 16 H 2.137537 3.486770 3.993834 3.377941 2.181541 17 H 1.088783 2.196677 3.519335 3.849336 3.421185 18 H 2.159134 1.107759 2.191998 3.333357 3.820541 19 H 3.333872 2.191984 1.107745 2.159195 3.350174 20 H 3.849355 3.519340 2.196705 1.088788 2.138409 21 H 3.378012 3.994042 3.486667 2.137570 1.086240 22 H 2.102674 1.113654 2.174666 3.273271 3.524751 23 H 3.272524 2.174658 1.113670 2.102550 3.021036 16 17 18 19 20 16 H 0.000000 17 H 2.512714 0.000000 18 H 4.275488 2.456298 0.000000 19 H 4.898187 4.172832 2.320275 0.000000 20 H 4.287120 4.903120 4.172151 2.456175 0.000000 21 H 2.460763 4.287128 4.897812 4.275711 2.512827 22 H 3.901328 2.588329 1.770523 2.895325 4.218640 23 H 4.558495 4.217999 2.895989 1.770536 2.588543 21 22 23 21 H 0.000000 22 H 4.559628 0.000000 23 H 3.900495 2.262686 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): 1.8751692 1.0004596 0.9351365 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 377.7414288458 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000033 0.000000 0.000251 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.335352665902E-01 A.U. after 13 cycles NFock= 12 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=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.87D-06 Max=5.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=6.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.23D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012892888 -0.000424652 -0.011724745 2 6 -0.012844145 0.000433917 -0.011681202 3 6 -0.002293239 -0.000003515 0.000390500 4 8 -0.000969907 0.000752801 0.002634169 5 1 0.000165167 0.000125920 0.000489040 6 1 0.000164503 -0.000126581 0.000487846 7 1 -0.000402388 0.000000489 0.000067067 8 8 -0.000970251 -0.000761344 0.002640158 9 1 -0.000141322 -0.000000293 -0.000196649 10 6 -0.001302013 -0.000918717 -0.001244963 11 6 0.015613535 -0.005413855 0.009165799 12 6 0.000920793 -0.000052903 0.000172501 13 6 0.000921310 0.000055969 0.000190086 14 6 0.015658227 0.005425185 0.009207379 15 6 -0.001308588 0.000910450 -0.001247588 16 1 -0.000618273 0.000154767 -0.000596015 17 1 0.001742995 -0.000575462 0.001143499 18 1 -0.000275577 0.000125292 -0.001152994 19 1 -0.000277648 -0.000124098 -0.001154755 20 1 0.001744173 0.000575676 0.001145216 21 1 -0.000621645 -0.000156015 -0.000599037 22 1 -0.001005051 0.000129694 0.000929650 23 1 -0.001007768 -0.000132727 0.000935036 ------------------------------------------------------------------- Cartesian Forces: Max 0.015658227 RMS 0.004460148 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 = 0.000000806 at pt 34 Maximum DWI gradient std dev = 0.004027608 at pt 35 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 1.75353 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805972 0.674524 -1.029930 2 6 0 -0.805824 -0.672895 -1.031168 3 6 0 -2.407987 -0.000710 0.458648 4 8 0 -1.788995 1.166090 -0.154478 5 1 0 -0.336414 1.450675 -1.595357 6 1 0 -0.335627 -1.447942 -1.597558 7 1 0 -2.167471 -0.001681 1.529771 8 8 0 -1.788752 -1.166254 -0.156642 9 1 0 -3.474687 -0.000588 0.202067 10 6 0 2.104828 -0.727024 -0.713151 11 6 0 1.317292 -1.395515 0.152879 12 6 0 0.814812 -0.772312 1.422483 13 6 0 0.814452 0.769776 1.423771 14 6 0 1.315683 1.395449 0.154883 15 6 0 2.104034 0.729162 -0.712117 16 1 0 2.643639 -1.226716 -1.513354 17 1 0 1.109128 -2.459031 0.047460 18 1 0 -0.191820 -1.160443 1.675660 19 1 0 -0.192120 1.157000 1.678511 20 1 0 1.106255 2.458881 0.051103 21 1 0 2.642275 1.230619 -1.511589 22 1 0 1.488489 -1.132041 2.232944 23 1 0 1.488717 1.128448 2.234232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.288724 2.288736 0.000000 4 O 1.405129 2.262095 1.456193 0.000000 5 H 1.068927 2.246821 3.258355 2.065699 0.000000 6 H 2.246840 1.068916 3.258396 3.320832 2.898618 7 H 2.977079 2.977082 1.097795 2.084137 3.902376 8 O 2.262068 1.405114 1.456203 2.332346 3.320769 9 H 3.015897 3.015907 1.097124 2.080822 3.896878 10 C 3.246143 2.928474 4.718702 4.365530 3.388263 11 C 3.192545 2.536093 3.989571 4.037983 3.727180 12 C 3.276370 2.942235 3.451200 3.608880 3.921014 13 C 2.942022 3.276174 3.450974 3.070158 3.302007 14 C 2.534745 3.191481 3.988390 3.128471 2.407450 15 C 2.927819 3.245740 4.718235 3.956961 2.693786 16 H 3.968403 3.526757 5.559749 5.217308 4.006977 17 H 3.827211 2.832095 4.310744 4.645578 4.480429 18 H 3.326335 2.818088 2.781635 3.363499 4.187887 19 H 2.818732 3.326786 2.781802 2.431037 3.290179 20 H 2.830049 3.825621 4.308780 3.177427 2.410105 21 H 3.525853 3.967814 5.559060 4.634875 2.987980 22 H 4.378878 4.016107 4.428381 4.660803 4.965540 23 H 4.015768 4.378651 4.428543 4.055951 4.254490 6 7 8 9 10 6 H 0.000000 7 H 3.902244 0.000000 8 O 2.065710 2.084142 0.000000 9 H 3.897074 1.863226 2.080824 0.000000 10 C 2.694015 4.879484 3.957599 5.700554 0.000000 11 C 2.408094 3.997771 3.129835 4.991122 1.347999 12 C 3.301611 3.082108 3.070402 4.526010 2.495421 13 C 3.920380 3.081922 3.608682 4.525785 2.910656 14 C 3.725955 3.996830 4.036940 4.989869 2.425103 15 C 3.387585 4.879134 4.365196 5.700035 1.456187 16 H 2.988654 5.823066 4.635775 6.471473 1.086432 17 H 2.411576 4.355676 3.179722 5.203768 2.137708 18 H 3.288965 2.295040 2.430546 3.780734 3.341985 19 H 4.187952 2.294924 3.363707 3.780891 3.813865 20 H 4.478881 4.354091 4.643902 5.201616 3.425088 21 H 4.006242 5.822550 5.216788 6.470680 2.181449 22 H 4.254402 3.890785 4.056057 5.480671 3.037004 23 H 4.964738 3.891165 4.660873 5.480856 3.536868 11 12 13 14 15 11 C 0.000000 12 C 1.500921 0.000000 13 C 2.560566 1.542088 0.000000 14 C 2.790965 2.560638 1.500926 0.000000 15 C 2.425167 2.910848 2.495334 1.348007 0.000000 16 H 2.136357 3.488586 3.994823 3.379679 2.181425 17 H 1.088812 2.195981 3.522252 3.861505 3.425109 18 H 2.156742 1.108175 2.191295 3.334353 3.813533 19 H 3.334848 2.191279 1.108162 2.156797 3.342226 20 H 3.861511 3.522248 2.196006 1.088815 2.137755 21 H 3.379736 3.995013 3.488503 2.136385 1.086424 22 H 2.103663 1.113594 2.173935 3.276645 3.537846 23 H 3.275943 2.173930 1.113609 2.103550 3.036283 16 17 18 19 20 16 H 0.000000 17 H 2.511865 0.000000 18 H 4.267789 2.455571 0.000000 19 H 4.889952 4.174836 2.317445 0.000000 20 H 4.288905 4.917914 4.174170 2.455429 0.000000 21 H 2.457336 4.288903 4.889563 4.268015 2.511970 22 H 3.921490 2.584794 1.770539 2.893363 4.219153 23 H 4.574390 4.218539 2.893999 1.770552 2.585030 21 22 23 21 H 0.000000 22 H 4.575469 0.000000 23 H 3.920754 2.260490 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): 1.8669466 0.9956245 0.9313253 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 377.3399291063 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000069 0.000000 0.000162 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.364691371013E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.94D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.50D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.84D-07 Max=6.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.21D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.45D-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 -0.011637835 -0.000262246 -0.010225434 2 6 -0.011603246 0.000271885 -0.010191806 3 6 -0.002237850 -0.000002760 0.000232396 4 8 -0.001254277 0.000427115 0.002171448 5 1 -0.000184579 0.000051971 0.000043838 6 1 -0.000184879 -0.000052094 0.000043407 7 1 -0.000379143 0.000000416 0.000052033 8 8 -0.001251420 -0.000436200 0.002179887 9 1 -0.000148895 -0.000000397 -0.000166835 10 6 -0.000962442 -0.000628305 -0.001181773 11 6 0.014123906 -0.004331177 0.008144070 12 6 0.001100353 -0.000127680 0.000516996 13 6 0.001101432 0.000130257 0.000533096 14 6 0.014160806 0.004339830 0.008177827 15 6 -0.000966667 0.000621424 -0.001182357 16 1 -0.000514175 0.000119728 -0.000494056 17 1 0.001863849 -0.000522305 0.001153677 18 1 -0.000221858 0.000116308 -0.001094350 19 1 -0.000223538 -0.000114990 -0.001095872 20 1 0.001865782 0.000522881 0.001155602 21 1 -0.000516956 -0.000120807 -0.000496340 22 1 -0.000963007 0.000072881 0.000859924 23 1 -0.000965360 -0.000075735 0.000864623 ------------------------------------------------------------------- Cartesian Forces: Max 0.014160806 RMS 0.003980604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000335 at pt 33 Maximum DWI gradient std dev = 0.003109999 at pt 71 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 = 0.26994 NET REACTION COORDINATE UP TO THIS POINT = 2.02347 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819383 0.674175 -1.041525 2 6 0 -0.819200 -0.672535 -1.042727 3 6 0 -2.410675 -0.000713 0.458874 4 8 0 -1.790242 1.166394 -0.152691 5 1 0 -0.340323 1.451515 -1.596827 6 1 0 -0.339541 -1.448778 -1.599030 7 1 0 -2.172722 -0.001675 1.530455 8 8 0 -1.789996 -1.166566 -0.154846 9 1 0 -3.476893 -0.000594 0.199840 10 6 0 2.103839 -0.727648 -0.714574 11 6 0 1.333571 -1.400195 0.162226 12 6 0 0.816220 -0.772431 1.423198 13 6 0 0.815862 0.769898 1.424504 14 6 0 1.332003 1.400138 0.164266 15 6 0 2.103041 0.729778 -0.713539 16 1 0 2.637060 -1.225301 -1.520000 17 1 0 1.135965 -2.466438 0.063843 18 1 0 -0.195317 -1.159004 1.660594 19 1 0 -0.195642 1.155581 1.663428 20 1 0 1.133123 2.466295 0.067514 21 1 0 2.635662 1.229191 -1.518265 22 1 0 1.475593 -1.131547 2.245391 23 1 0 1.475793 1.127916 2.246745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.288861 2.288874 0.000000 4 O 1.405301 2.262023 1.456396 0.000000 5 H 1.068698 2.246761 3.259024 2.066177 0.000000 6 H 2.246774 1.068691 3.259059 3.321981 2.900294 7 H 2.983853 2.983847 1.097682 2.084144 3.905040 8 O 2.261994 1.405291 1.456404 2.332962 3.321929 9 H 3.009761 3.009786 1.097232 2.081089 3.895473 10 C 3.258410 2.941918 4.720832 4.366575 3.391320 11 C 3.222924 2.572125 4.008233 4.055214 3.745455 12 C 3.292830 2.960636 3.455188 3.610556 3.924803 13 C 2.960487 3.292608 3.454971 3.071894 3.306025 14 C 2.570878 3.221875 4.007096 3.146984 2.429148 15 C 2.941297 3.257966 4.720361 3.957631 2.696503 16 H 3.972902 3.532573 5.558345 5.214475 4.004505 17 H 3.861176 2.874936 4.337570 4.669802 4.504176 18 H 3.324373 2.816706 2.773731 3.352502 4.176916 19 H 2.817370 3.324772 2.773867 2.416848 3.276853 20 H 2.872967 3.859593 4.335643 3.206914 2.443532 21 H 3.531665 3.972250 5.557631 4.632209 2.985311 22 H 4.396745 4.035900 4.424196 4.658005 4.973168 23 H 4.035645 4.396504 4.424356 4.052871 4.263336 6 7 8 9 10 6 H 0.000000 7 H 3.904912 0.000000 8 O 2.066187 2.084152 0.000000 9 H 3.895659 1.863169 2.081086 0.000000 10 C 2.696738 4.884278 3.958269 5.701696 0.000000 11 C 2.429750 4.015221 3.148299 5.010076 1.347001 12 C 3.305616 3.088583 3.072121 4.530250 2.496004 13 C 3.924186 3.088396 3.610365 4.530034 2.911560 14 C 3.744275 4.014306 4.054217 5.008872 2.428079 15 C 3.390636 4.883921 4.366234 5.701173 1.457427 16 H 2.986024 5.825508 4.633133 6.468245 1.086598 17 H 2.444974 4.378746 3.209165 5.232337 2.136844 18 H 3.275656 2.294881 2.416378 3.774183 3.333708 19 H 4.176964 2.294727 3.352678 3.774313 3.806450 20 H 4.502656 4.377178 4.668164 5.230229 3.428590 21 H 4.003732 5.824971 5.213924 6.467425 2.181278 22 H 4.263205 3.885608 4.052954 5.476354 3.052740 23 H 4.972402 3.885964 4.658076 5.476537 3.550629 11 12 13 14 15 11 C 0.000000 12 C 1.500596 0.000000 13 C 2.563332 1.542329 0.000000 14 C 2.800334 2.563396 1.500601 0.000000 15 C 2.428134 2.911732 2.495930 1.347006 0.000000 16 H 2.135312 3.490410 3.995959 3.381251 2.181259 17 H 1.088853 2.195391 3.525299 3.872845 3.428609 18 H 2.154247 1.108605 2.190636 3.334803 3.806108 19 H 3.335280 2.190618 1.108592 2.154296 3.333951 20 H 3.872841 3.525288 2.195414 1.088855 2.136885 21 H 3.381296 3.996131 3.490345 2.135336 1.086592 22 H 2.105212 1.113435 2.173613 3.280416 3.551548 23 H 3.279755 2.173611 1.113448 2.105112 3.052087 16 17 18 19 20 16 H 0.000000 17 H 2.510431 0.000000 18 H 4.259453 2.455873 0.000000 19 H 4.881292 4.177424 2.314587 0.000000 20 H 4.290678 4.932736 4.176776 2.455713 0.000000 21 H 2.454493 4.290668 4.880888 4.259680 2.510527 22 H 3.941569 2.580006 1.770503 2.891827 4.219586 23 H 4.590702 4.218996 2.892436 1.770514 2.580258 21 22 23 21 H 0.000000 22 H 4.591727 0.000000 23 H 3.940920 2.259464 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): 1.8589470 0.9904946 0.9274065 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 376.9213957418 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000081 0.000000 0.000105 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391207301469E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=6.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.05D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-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 -0.010484150 -0.000171012 -0.008926577 2 6 -0.010460166 0.000180344 -0.008901884 3 6 -0.002192519 -0.000002215 0.000149716 4 8 -0.001445184 0.000230960 0.001734930 5 1 -0.000375282 0.000019627 -0.000195825 6 1 -0.000375489 -0.000019414 -0.000196006 7 1 -0.000348388 0.000000373 0.000040329 8 8 -0.001439969 -0.000239703 0.001745188 9 1 -0.000153005 -0.000000423 -0.000141171 10 6 -0.000725783 -0.000444360 -0.001113735 11 6 0.012748674 -0.003394905 0.007259142 12 6 0.001222502 -0.000131386 0.000704702 13 6 0.001223788 0.000133600 0.000718721 14 6 0.012779005 0.003401267 0.007286407 15 6 -0.000728360 0.000438607 -0.001112707 16 1 -0.000415696 0.000087852 -0.000401226 17 1 0.001856029 -0.000441090 0.001118431 18 1 -0.000166139 0.000109332 -0.001015968 19 1 -0.000167453 -0.000107932 -0.001017228 20 1 0.001858295 0.000441758 0.001120304 21 1 -0.000417856 -0.000088695 -0.000402805 22 1 -0.000895450 0.000034542 0.000771652 23 1 -0.000897408 -0.000037127 0.000775611 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779005 RMS 0.003555190 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 = 0.000000061 at pt 32 Maximum DWI gradient std dev = 0.003158385 at pt 36 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 = 0.27003 NET REACTION COORDINATE UP TO THIS POINT = 2.29350 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832762 0.673921 -1.052765 2 6 0 -0.832553 -0.672268 -1.053939 3 6 0 -2.413587 -0.000716 0.459036 4 8 0 -1.791791 1.166573 -0.151131 5 1 0 -0.346992 1.451867 -1.601045 6 1 0 -0.346214 -1.449124 -1.603251 7 1 0 -2.178028 -0.001669 1.531035 8 8 0 -1.791538 -1.166754 -0.153275 9 1 0 -3.479377 -0.000600 0.197769 10 6 0 2.103030 -0.728126 -0.716060 11 6 0 1.349844 -1.404223 0.171479 12 6 0 0.817925 -0.772543 1.424172 13 6 0 0.817568 0.770012 1.425495 14 6 0 1.348313 1.404174 0.173552 15 6 0 2.102230 0.730249 -0.715023 16 1 0 2.631207 -1.224183 -1.525974 17 1 0 1.164914 -2.473501 0.081184 18 1 0 -0.198378 -1.157552 1.645239 19 1 0 -0.198725 1.154152 1.648056 20 1 0 1.162108 2.473368 0.084885 21 1 0 2.629780 1.228063 -1.524261 22 1 0 1.462516 -1.131493 2.257783 23 1 0 1.462693 1.127823 2.259198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346190 0.000000 3 C 2.289036 2.289050 0.000000 4 O 1.405484 2.261977 1.456537 0.000000 5 H 1.068543 2.246563 3.259563 2.066661 0.000000 6 H 2.246571 1.068538 3.259593 3.322682 2.900992 7 H 2.990349 2.990334 1.097575 2.084143 3.908374 8 O 2.261950 1.405477 1.456542 2.333328 3.322638 9 H 3.003895 3.003930 1.097346 2.081340 3.893229 10 C 3.270777 2.955491 4.723326 4.367913 3.396789 11 C 3.252880 2.607732 4.026902 4.072216 3.765414 12 C 3.309418 2.979122 3.459751 3.612807 3.931535 13 C 2.979026 3.309179 3.459542 3.074373 3.313769 14 C 2.606571 3.251849 4.025806 3.165774 2.454695 15 C 2.954897 3.270300 4.722852 3.958756 2.702675 16 H 3.978167 3.539076 5.557616 5.212372 4.004566 17 H 3.896514 2.919387 4.366133 4.695341 4.530372 18 H 3.322042 2.814826 2.766315 3.341777 4.167675 19 H 2.815503 3.322398 2.766424 2.403141 3.266079 20 H 2.917493 3.894948 4.364250 3.238662 2.482580 21 H 3.538161 3.977462 5.556881 4.630287 2.986160 22 H 4.414470 4.055334 4.420218 4.655587 4.983835 23 H 4.055150 4.414223 4.420377 4.050044 4.275680 6 7 8 9 10 6 H 0.000000 7 H 3.908249 0.000000 8 O 2.066670 2.084154 0.000000 9 H 3.893405 1.863092 2.081333 0.000000 10 C 2.702914 4.889236 3.959392 5.703302 0.000000 11 C 2.455259 4.032547 3.167040 5.029138 1.346150 12 C 3.313348 3.095384 3.074580 4.535060 2.496810 13 C 3.930936 3.095194 3.612619 4.534854 2.912574 14 C 3.764274 4.031654 4.071259 5.027979 2.430579 15 C 3.396099 4.888874 4.367563 5.702777 1.458376 16 H 2.986906 5.828258 4.631229 6.465887 1.086740 17 H 2.483985 4.403099 3.240860 5.262915 2.135882 18 H 3.264898 2.295239 2.402686 3.768112 3.325149 19 H 4.167709 2.295050 3.341924 3.768218 3.798696 20 H 4.528883 4.401553 4.693744 5.260860 3.431678 21 H 4.003762 5.827700 5.211795 6.465045 2.181130 22 H 4.275509 3.880493 4.050101 5.472192 3.068665 23 H 4.983103 3.880827 4.655656 5.472375 3.564652 11 12 13 14 15 11 C 0.000000 12 C 1.500400 0.000000 13 C 2.565770 1.542556 0.000000 14 C 2.808399 2.565825 1.500404 0.000000 15 C 2.430626 2.912727 2.496749 1.346155 0.000000 16 H 2.134397 3.492182 3.997158 3.382672 2.181115 17 H 1.088902 2.194830 3.528201 3.883109 3.431694 18 H 2.151699 1.109042 2.189964 3.334750 3.798345 19 H 3.335211 2.189944 1.109031 2.151744 3.325392 20 H 3.883099 3.528185 2.194849 1.088903 2.135919 21 H 3.382706 3.997312 3.492132 2.134419 1.086735 22 H 2.107069 1.113216 2.173564 3.284306 3.565514 23 H 3.283682 2.173565 1.113227 2.106982 3.068073 16 17 18 19 20 16 H 0.000000 17 H 2.508738 0.000000 18 H 4.250598 2.456940 0.000000 19 H 4.872316 4.180248 2.311706 0.000000 20 H 4.292436 4.946872 4.179618 2.456766 0.000000 21 H 2.452247 4.292419 4.871896 4.250824 2.508825 22 H 3.961218 2.574322 1.770440 2.890616 4.219805 23 H 4.607048 4.219236 2.891201 1.770451 2.574584 21 22 23 21 H 0.000000 22 H 4.608021 0.000000 23 H 3.960645 2.259316 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): 1.8512649 0.9851265 0.9233962 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 376.4931623073 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000077 0.000000 0.000073 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.415120731724E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.55D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.05D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.14D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.97D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009428321 -0.000114745 -0.007785520 2 6 -0.009412108 0.000123315 -0.007768235 3 6 -0.002130010 -0.000001802 0.000093076 4 8 -0.001586453 0.000106419 0.001335998 5 1 -0.000468951 0.000006046 -0.000312084 6 1 -0.000469201 -0.000005656 -0.000312285 7 1 -0.000314545 0.000000349 0.000030166 8 8 -0.001579544 -0.000114267 0.001347341 9 1 -0.000154175 -0.000000422 -0.000117031 10 6 -0.000541343 -0.000323547 -0.001027091 11 6 0.011476725 -0.002613379 0.006470937 12 6 0.001308525 -0.000109844 0.000798596 13 6 0.001309833 0.000111729 0.000810431 14 6 0.011501604 0.002617904 0.006492835 15 6 -0.000542620 0.000318765 -0.001024881 16 1 -0.000332006 0.000061621 -0.000323298 17 1 0.001773114 -0.000352297 0.001053507 18 1 -0.000111583 0.000100955 -0.000926296 19 1 -0.000112584 -0.000099528 -0.000927296 20 1 0.001775455 0.000352915 0.001055201 21 1 -0.000333575 -0.000062242 -0.000324277 22 1 -0.000813334 0.000011658 0.000678476 23 1 -0.000814902 -0.000013948 0.000681730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011501604 RMS 0.003173728 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 = 0.000000098 at pt 71 Maximum DWI gradient std dev = 0.003583915 at pt 72 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 2.56357 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846140 0.673729 -1.063679 2 6 0 -0.845910 -0.672064 -1.064832 3 6 0 -2.416723 -0.000718 0.459142 4 8 0 -1.793659 1.166659 -0.149820 5 1 0 -0.355599 1.451978 -1.607049 6 1 0 -0.354828 -1.449227 -1.609260 7 1 0 -2.183320 -0.001663 1.531505 8 8 0 -1.793398 -1.166848 -0.151951 9 1 0 -3.482141 -0.000608 0.195886 10 6 0 2.102390 -0.728498 -0.717579 11 6 0 1.366128 -1.407642 0.180664 12 6 0 0.819939 -0.772628 1.425352 13 6 0 0.819584 0.770100 1.426691 14 6 0 1.364630 1.407598 0.182767 15 6 0 2.101589 0.730614 -0.716539 16 1 0 2.626017 -1.223335 -1.531344 17 1 0 1.195244 -2.480014 0.099160 18 1 0 -0.200891 -1.156114 1.629786 19 1 0 -0.201258 1.152739 1.632590 20 1 0 1.192476 2.479891 0.102891 21 1 0 2.624568 1.227206 -1.529646 22 1 0 1.449496 -1.131741 2.269969 23 1 0 1.449651 1.128034 2.271442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345793 0.000000 3 C 2.289235 2.289248 0.000000 4 O 1.405671 2.261941 1.456645 0.000000 5 H 1.068435 2.246321 3.260016 2.067109 0.000000 6 H 2.246327 1.068432 3.260043 3.323110 2.901206 7 H 2.996529 2.996509 1.097470 2.084146 3.912053 8 O 2.261917 1.405666 1.456650 2.333508 3.323075 9 H 2.998288 2.998328 1.097460 2.081585 3.890481 10 C 3.283268 2.969216 4.726174 4.369573 3.404019 11 C 3.282471 2.643000 4.045608 4.089070 3.786514 12 C 3.326115 2.997696 3.464880 3.615646 3.940332 13 C 2.997643 3.325867 3.464679 3.077610 3.324092 14 C 2.641911 3.281461 4.044548 3.184879 2.482861 15 C 2.968644 3.282768 4.725698 3.960336 2.711300 16 H 3.984148 3.546239 5.557523 5.210971 4.006628 17 H 3.932625 2.964772 4.395771 4.721627 4.558161 18 H 3.319552 2.812707 2.759576 3.331544 4.159710 19 H 2.813394 3.319875 2.759661 2.390171 3.257088 20 H 2.962948 3.931083 4.393935 3.271918 2.525279 21 H 3.545317 3.983402 5.556770 4.629073 2.989633 22 H 4.432028 4.074444 4.416555 4.653609 4.996523 23 H 4.074319 4.431780 4.416714 4.047599 4.290286 6 7 8 9 10 6 H 0.000000 7 H 3.911934 0.000000 8 O 2.067117 2.084159 0.000000 9 H 3.890647 1.863012 2.081576 0.000000 10 C 2.711543 4.894280 3.960965 5.705368 0.000000 11 C 2.483394 4.049707 3.186097 5.048334 1.345421 12 C 3.323663 3.102454 3.077795 4.540429 2.497755 13 C 3.939753 3.102264 3.615460 4.540232 2.913636 14 C 3.785412 4.048835 4.088147 5.047217 2.432657 15 C 3.403328 4.893912 4.369215 5.704843 1.459112 16 H 2.990407 5.831231 4.630026 6.464362 1.086859 17 H 2.526647 4.428152 3.274056 5.294784 2.134897 18 H 3.255923 2.296179 2.389724 3.762693 3.316336 19 H 4.159736 2.295960 3.331663 3.762781 3.790665 20 H 4.556707 4.426630 4.720074 5.292785 3.434367 21 H 4.005799 5.830656 5.210370 6.463503 2.181032 22 H 4.290082 3.875533 4.047628 5.468302 3.084529 23 H 4.995825 3.875848 4.653674 5.468485 3.578690 11 12 13 14 15 11 C 0.000000 12 C 1.500271 0.000000 13 C 2.567849 1.542728 0.000000 14 C 2.815241 2.567896 1.500275 0.000000 15 C 2.432696 2.913770 2.497704 1.345425 0.000000 16 H 2.133603 3.493867 3.998369 3.383945 2.181020 17 H 1.088957 2.194267 3.530821 3.892199 3.434379 18 H 2.149132 1.109482 2.189274 3.334268 3.790303 19 H 3.334717 2.189253 1.109471 2.149173 3.316579 20 H 3.892187 3.530803 2.194284 1.088958 2.134929 21 H 3.383970 3.998504 3.493829 2.133622 1.086855 22 H 2.109092 1.112961 2.173685 3.288139 3.579500 23 H 3.287549 2.173688 1.112971 2.109016 3.083990 16 17 18 19 20 16 H 0.000000 17 H 2.506971 0.000000 18 H 4.241306 2.458601 0.000000 19 H 4.863095 4.183124 2.308855 0.000000 20 H 4.294141 4.959908 4.182514 2.458416 0.000000 21 H 2.450541 4.294119 4.862658 4.241530 2.507047 22 H 3.980274 2.568053 1.770369 2.889653 4.219737 23 H 4.623197 4.219187 2.890215 1.770379 2.568321 21 22 23 21 H 0.000000 22 H 4.624122 0.000000 23 H 3.979765 2.259775 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): 1.8439392 0.9795454 0.9192900 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 376.0588051151 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000064 0.000000 0.000054 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.436597056600E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.40D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.68D-07 Max=6.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.11D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.90D-08 Max=1.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.27D-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 -0.008457788 -0.000077729 -0.006770099 2 6 -0.008447194 0.000085307 -0.006758625 3 6 -0.002048736 -0.000001491 0.000046876 4 8 -0.001700853 0.000026037 0.000975857 5 1 -0.000505807 0.000000716 -0.000359032 6 1 -0.000506153 -0.000000250 -0.000359351 7 1 -0.000279430 0.000000327 0.000020956 8 8 -0.001692815 -0.000032728 0.000987623 9 1 -0.000153220 -0.000000407 -0.000093874 10 6 -0.000383164 -0.000241891 -0.000917652 11 6 0.010295249 -0.001976152 0.005752472 12 6 0.001373285 -0.000084683 0.000836940 13 6 0.001374545 0.000086241 0.000846723 14 6 0.010315640 0.001979269 0.005769943 15 6 -0.000383338 0.000237960 -0.000914651 16 1 -0.000264352 0.000041682 -0.000260076 17 1 0.001648821 -0.000266986 0.000970594 18 1 -0.000060450 0.000091145 -0.000831267 19 1 -0.000061197 -0.000089742 -0.000832031 20 1 0.001651086 0.000267492 0.000972060 21 1 -0.000265392 -0.000042119 -0.000260582 22 1 -0.000723761 -0.000000510 0.000587284 23 1 -0.000724977 -0.000001487 0.000589911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010315640 RMS 0.002828409 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 = 0.000000183 at pt 70 Maximum DWI gradient std dev = 0.004120980 at pt 72 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 2.83366 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859545 0.673580 -1.074286 2 6 0 -0.859302 -0.671903 -1.075424 3 6 0 -2.420085 -0.000720 0.459190 4 8 0 -1.795882 1.166674 -0.148781 5 1 0 -0.365643 1.451972 -1.614250 6 1 0 -0.364880 -1.449211 -1.616470 7 1 0 -2.188540 -0.001657 1.531851 8 8 0 -1.795610 -1.166870 -0.150898 9 1 0 -3.485194 -0.000616 0.194233 10 6 0 2.101933 -0.728790 -0.719087 11 6 0 1.382436 -1.410503 0.189793 12 6 0 0.822294 -0.772681 1.426708 13 6 0 0.821941 0.770155 1.428061 14 6 0 1.380969 1.410464 0.191922 15 6 0 2.101133 0.730899 -0.718042 16 1 0 2.621401 -1.222712 -1.536197 17 1 0 1.226461 -2.485866 0.117519 18 1 0 -0.202763 -1.154716 1.614395 19 1 0 -0.203146 1.151369 1.617187 20 1 0 1.223735 2.485752 0.121278 21 1 0 2.619937 1.226577 -1.534506 22 1 0 1.436734 -1.132189 2.281862 23 1 0 1.436872 1.128445 2.283385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345483 0.000000 3 C 2.289436 2.289448 0.000000 4 O 1.405855 2.261905 1.456732 0.000000 5 H 1.068361 2.246080 3.260400 2.067506 0.000000 6 H 2.246084 1.068359 3.260423 3.323361 2.901183 7 H 3.002353 3.002330 1.097368 2.084155 3.915858 8 O 2.261884 1.405851 1.456736 2.333545 3.323333 9 H 2.992944 2.992987 1.097570 2.081826 3.887445 10 C 3.295931 2.983139 4.729384 4.371612 3.412619 11 C 3.311763 2.678001 4.064385 4.105871 3.808426 12 C 3.342936 3.016386 3.470596 3.619131 3.950658 13 C 3.016366 3.342685 3.470403 3.081665 3.336298 14 C 2.676973 3.310775 4.063359 3.204355 2.512893 15 C 2.982584 3.295413 4.728906 3.962409 2.721785 16 H 3.990774 3.554011 5.558005 5.210229 4.010294 17 H 3.969121 3.010645 4.426058 4.748318 4.586980 18 H 3.317082 2.810565 2.753674 3.321998 4.152770 19 H 2.811258 3.317381 2.753740 2.378169 3.249455 20 H 3.008887 3.967609 4.424269 3.306205 2.570386 21 H 3.553083 3.989997 5.557239 4.628529 2.995137 22 H 4.449430 4.093289 4.413322 4.652161 5.010603 23 H 4.093213 4.449187 4.413482 4.045688 4.306425 6 7 8 9 10 6 H 0.000000 7 H 3.915746 0.000000 8 O 2.067512 2.084169 0.000000 9 H 3.887600 1.862938 2.081816 0.000000 10 C 2.722034 4.899347 3.963029 5.707923 0.000000 11 C 2.513403 4.066674 3.205527 5.067704 1.344794 12 C 3.335866 3.109768 3.081825 4.546376 2.498767 13 C 3.950101 3.109576 3.618944 4.546189 2.914697 14 C 3.807363 4.065819 4.104977 5.066626 2.434366 15 C 3.411931 4.898974 4.371246 5.707400 1.459690 16 H 2.995934 5.834332 4.629489 6.463623 1.086957 17 H 2.571719 4.453522 3.308280 5.327481 2.133934 18 H 3.248306 2.297753 2.377723 3.758080 3.307291 19 H 4.152795 2.297507 3.322092 3.758152 3.782402 20 H 4.585564 4.452027 4.746807 5.325539 3.436673 21 H 4.009450 5.833742 5.209608 6.462752 2.180985 22 H 4.306194 3.870818 4.045686 5.464799 3.100148 23 H 5.009939 3.871116 4.652219 5.464986 3.592557 11 12 13 14 15 11 C 0.000000 12 C 1.500178 0.000000 13 C 2.569578 1.542837 0.000000 14 C 2.820969 2.569618 1.500182 0.000000 15 C 2.434398 2.914813 2.498725 1.344797 0.000000 16 H 2.132918 3.495442 3.999550 3.385068 2.180976 17 H 1.089016 2.193702 3.533104 3.900102 3.436683 18 H 2.146572 1.109919 2.188577 3.333435 3.782029 19 H 3.333873 2.188556 1.109909 2.146609 3.307536 20 H 3.900088 3.533085 2.193717 1.089016 2.133962 21 H 3.385086 3.999667 3.495413 2.132935 1.086953 22 H 2.111199 1.112686 2.173904 3.291815 3.593320 23 H 3.291254 2.173909 1.112695 2.111132 3.099653 16 17 18 19 20 16 H 0.000000 17 H 2.505233 0.000000 18 H 4.231637 2.460747 0.000000 19 H 4.853675 4.185959 2.306086 0.000000 20 H 4.295742 4.971620 4.185368 2.460552 0.000000 21 H 2.449290 4.295718 4.853222 4.231858 2.505299 22 H 3.998650 2.561452 1.770302 2.888881 4.219359 23 H 4.638993 4.218825 2.889424 1.770312 2.561722 21 22 23 21 H 0.000000 22 H 4.639872 0.000000 23 H 3.998195 2.260634 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): 1.8369802 0.9737578 0.9150711 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 375.6194782957 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000045 0.000000 0.000043 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455787421495E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.08D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.26D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.56D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.32D-07 Max=6.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.08D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.22D-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 -0.007561668 -0.000052406 -0.005859931 2 6 -0.007555061 0.000058926 -0.005852759 3 6 -0.001953798 -0.000001257 0.000007893 4 8 -0.001798620 -0.000024143 0.000653196 5 1 -0.000510064 -0.000001194 -0.000368399 6 1 -0.000510511 0.000001671 -0.000368845 7 1 -0.000244125 0.000000304 0.000012647 8 8 -0.001789953 0.000018676 0.000664801 9 1 -0.000150847 -0.000000391 -0.000071528 10 6 -0.000238618 -0.000185558 -0.000788080 11 6 0.009193366 -0.001466507 0.005087999 12 6 0.001425662 -0.000064019 0.000842142 13 6 0.001426857 0.000065256 0.000850102 14 6 0.009210085 0.001468573 0.005101846 15 6 -0.000237845 0.000182372 -0.000784626 16 1 -0.000210344 0.000027417 -0.000209020 17 1 0.001503431 -0.000190544 0.000877928 18 1 -0.000014226 0.000080861 -0.000734886 19 1 -0.000014771 -0.000079524 -0.000735453 20 1 0.001505535 0.000190924 0.000879159 21 1 -0.000210937 -0.000027715 -0.000209176 22 1 -0.000631318 -0.000006088 0.000501449 23 1 -0.000632230 0.000004366 0.000503540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009210085 RMS 0.002513951 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 = 0.000000229 at pt 69 Maximum DWI gradient std dev = 0.004697869 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.10375 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873003 0.673463 -1.084597 2 6 0 -0.872750 -0.671775 -1.085724 3 6 0 -2.423681 -0.000723 0.459179 4 8 0 -1.798514 1.166635 -0.148043 5 1 0 -0.376824 1.451906 -1.622296 6 1 0 -0.376074 -1.449134 -1.624527 7 1 0 -2.193626 -0.001650 1.532060 8 8 0 -1.798230 -1.166838 -0.150144 9 1 0 -3.488562 -0.000624 0.192869 10 6 0 2.101688 -0.729020 -0.720536 11 6 0 1.398773 -1.412865 0.198861 12 6 0 0.825038 -0.772707 1.428225 13 6 0 0.824688 0.770183 1.429591 14 6 0 1.397335 1.412829 0.201014 15 6 0 2.100891 0.731124 -0.719484 16 1 0 2.617287 -1.222269 -1.540602 17 1 0 1.258209 -2.491003 0.136053 18 1 0 -0.203907 -1.153373 1.599210 19 1 0 -0.204304 1.150054 1.601995 20 1 0 1.255525 2.490899 0.139839 21 1 0 2.615814 1.226129 -1.538912 22 1 0 1.424425 -1.132764 2.293401 23 1 0 1.424549 1.128984 2.294970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345238 0.000000 3 C 2.289623 2.289634 0.000000 4 O 1.406030 2.261865 1.456804 0.000000 5 H 1.068310 2.245856 3.260719 2.067849 0.000000 6 H 2.245859 1.068308 3.260740 3.323490 2.901041 7 H 3.007776 3.007753 1.097269 2.084167 3.919637 8 O 2.261848 1.406027 1.456808 2.333474 3.323469 9 H 2.987886 2.987928 1.097675 2.082061 3.884273 10 C 3.308820 2.997319 4.732982 4.374109 3.422373 11 C 3.340808 2.712783 4.083267 4.122718 3.830962 12 C 3.359915 3.035229 3.476951 3.623354 3.962203 13 C 3.035235 3.359665 3.476765 3.086631 3.349984 14 C 2.711806 3.339843 4.082272 3.224267 2.544333 15 C 2.996778 3.308292 4.732505 3.965044 2.733801 16 H 3.997983 3.562347 5.559016 5.210122 4.015294 17 H 4.005733 3.056684 4.456706 4.775205 4.616455 18 H 3.314792 2.808587 2.748758 3.313322 4.146743 19 H 2.809283 3.315074 2.748809 2.367364 3.242981 20 H 3.054988 4.004256 4.454966 3.341213 2.617096 21 H 3.561416 3.997186 5.558241 4.628644 3.002301 22 H 4.466710 4.111935 4.410647 4.651367 5.025704 23 H 4.111900 4.466476 4.410810 4.044485 4.323679 6 7 8 9 10 6 H 0.000000 7 H 3.919534 0.000000 8 O 2.067855 2.084181 0.000000 9 H 3.884416 1.862872 2.082051 0.000000 10 C 2.734057 4.904384 3.965652 5.711022 0.000000 11 C 2.544827 4.083415 3.225393 5.087288 1.344256 12 C 3.349555 3.117314 3.086765 4.552951 2.499783 13 C 3.961670 3.117121 3.623163 4.552774 2.915713 14 C 3.829936 4.082577 4.121848 5.086246 2.435752 15 C 3.421693 4.904007 4.373734 5.710501 1.460144 16 H 3.003118 5.837469 4.629604 6.463647 1.087035 17 H 2.618399 4.478937 3.343223 5.360695 2.133023 18 H 3.241851 2.299990 2.366915 3.754408 3.298040 19 H 4.146773 2.299721 3.313393 3.754470 3.773946 20 H 4.615080 4.477469 4.773735 5.358812 3.438621 21 H 4.014443 5.836868 5.209487 6.462770 2.180980 22 H 4.323430 3.866439 4.044450 5.461814 3.115366 23 H 5.025076 3.866724 4.651417 5.462005 3.606102 11 12 13 14 15 11 C 0.000000 12 C 1.500103 0.000000 13 C 2.570985 1.542890 0.000000 14 C 2.825695 2.571019 1.500107 0.000000 15 C 2.435778 2.915812 2.499749 1.344259 0.000000 16 H 2.132331 3.496883 4.000665 3.386038 2.180973 17 H 1.089075 2.193145 3.535041 3.906851 3.438627 18 H 2.144038 1.110347 2.187886 3.332315 3.773562 19 H 3.332746 2.187865 1.110338 2.144072 3.298286 20 H 3.906837 3.535022 2.193159 1.089076 2.133046 21 H 3.386050 4.000766 3.496861 2.132345 1.087032 22 H 2.113341 1.112400 2.174180 3.295278 3.606821 23 H 3.294743 2.174187 1.112408 2.113281 3.114910 16 17 18 19 20 16 H 0.000000 17 H 2.503588 0.000000 18 H 4.221647 2.463304 0.000000 19 H 4.844090 4.188702 2.303429 0.000000 20 H 4.297195 4.981904 4.188129 2.463101 0.000000 21 H 2.448399 4.297170 4.843622 4.221866 2.503644 22 H 4.016280 2.554719 1.770252 2.888263 4.218683 23 H 4.654313 4.218163 2.888789 1.770260 2.554989 21 22 23 21 H 0.000000 22 H 4.655148 0.000000 23 H 4.015869 2.261749 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): 1.8303841 0.9677580 0.9107148 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 375.1748260855 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000023 0.000000 0.000037 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.472841216100E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.14D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.41D-06 Max=3.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.99D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.16D-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 -0.006732965 -0.000034758 -0.005042875 2 6 -0.006729115 0.000040262 -0.005038735 3 6 -0.001850275 -0.000001088 -0.000023542 4 8 -0.001883163 -0.000052562 0.000366883 5 1 -0.000495542 -0.000001771 -0.000357485 6 1 -0.000496069 0.000002227 -0.000358019 7 1 -0.000209427 0.000000275 0.000005331 8 8 -0.001874321 0.000048258 0.000377896 9 1 -0.000147526 -0.000000371 -0.000049953 10 6 -0.000101717 -0.000146196 -0.000644600 11 6 0.008163313 -0.001066292 0.004469133 12 6 0.001469622 -0.000049536 0.000827386 13 6 0.001470757 0.000050471 0.000833782 14 6 0.008177034 0.001067603 0.004480027 15 6 -0.000100173 0.000143649 -0.000640959 16 1 -0.000166568 0.000017700 -0.000167213 17 1 0.001348955 -0.000125241 0.000781131 18 1 0.000026162 0.000070996 -0.000639810 19 1 0.000025773 -0.000069755 -0.000640221 20 1 0.001350857 0.000125495 0.000782143 21 1 -0.000166799 -0.000017897 -0.000167129 22 1 -0.000539076 -0.000007958 0.000422589 23 1 -0.000539736 0.000006488 0.000424239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008177034 RMS 0.002227038 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= -0.0000036486 Current lowest Hessian eigenvalue = 0.0000049158 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000250 at pt 69 Maximum DWI gradient std dev = 0.005294304 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.37385 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886534 0.673371 -1.094616 2 6 0 -0.886274 -0.671672 -1.095737 3 6 0 -2.427525 -0.000725 0.459109 4 8 0 -1.801617 1.166558 -0.147639 5 1 0 -0.388962 1.451808 -1.630965 6 1 0 -0.388225 -1.449026 -1.633211 7 1 0 -2.198516 -0.001644 1.532118 8 8 0 -1.801319 -1.166767 -0.149722 9 1 0 -3.492274 -0.000634 0.191865 10 6 0 2.101703 -0.729201 -0.721869 11 6 0 1.415132 -1.414783 0.207855 12 6 0 0.828233 -0.772711 1.429901 13 6 0 0.827884 0.770188 1.431279 14 6 0 1.413720 1.414750 0.210029 15 6 0 2.100910 0.731301 -0.720811 16 1 0 2.613639 -1.221961 -1.544602 17 1 0 1.290195 -2.495412 0.154577 18 1 0 -0.204244 -1.152087 1.584382 19 1 0 -0.204653 1.148798 1.587159 20 1 0 1.287554 2.495316 0.158389 21 1 0 2.612164 1.225818 -1.542909 22 1 0 1.412768 -1.133420 2.304539 23 1 0 1.412881 1.129605 2.306150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345044 0.000000 3 C 2.289786 2.289797 0.000000 4 O 1.406192 2.261820 1.456864 0.000000 5 H 1.068275 2.245653 3.260982 2.068144 0.000000 6 H 2.245655 1.068274 3.261000 3.323534 2.900835 7 H 3.012752 3.012729 1.097175 2.084180 3.923277 8 O 2.261806 1.406190 1.456868 2.333326 3.323518 9 H 2.983153 2.983194 1.097775 2.082287 3.881088 10 C 3.322004 3.011826 4.737013 4.377162 3.433172 11 C 3.369642 2.747369 4.102281 4.139707 3.854006 12 C 3.377094 3.054273 3.484015 3.628430 3.974789 13 C 3.054300 3.376849 3.483836 3.092631 3.364916 14 C 2.746436 3.368702 4.101314 3.244676 2.576877 15 C 3.011296 3.321471 4.736538 3.968336 2.747175 16 H 4.005744 3.571231 5.560541 5.210663 4.021457 17 H 4.042254 3.102633 4.487499 4.802152 4.646319 18 H 3.312831 2.806955 2.744969 3.305693 4.141599 19 H 2.807652 3.313103 2.745007 2.357993 3.237609 20 H 3.100993 4.040813 4.485807 3.376718 2.664845 21 H 3.570301 4.004935 5.559762 4.629444 3.010910 22 H 4.483920 4.130458 4.408681 4.651381 5.041610 23 H 4.130456 4.483698 4.408847 4.044186 4.341812 6 7 8 9 10 6 H 0.000000 7 H 3.923184 0.000000 8 O 2.068150 2.084193 0.000000 9 H 3.881219 1.862817 2.082278 0.000000 10 C 2.747441 4.909346 3.968929 5.714744 0.000000 11 C 2.577362 4.099889 3.245756 5.107124 1.343796 12 C 3.364495 3.125092 3.092738 4.560221 2.500747 13 C 3.974284 3.124899 3.628232 4.560053 2.916647 14 C 3.853018 4.099066 4.138856 5.106116 2.436859 15 C 3.432505 4.908967 4.376779 5.714229 1.460503 16 H 3.011743 5.840566 4.630398 6.464452 1.087097 17 H 2.666122 4.504176 3.378661 5.394193 2.132183 18 H 3.236499 2.302906 2.357537 3.751812 3.288619 19 H 4.141639 2.302615 3.305744 3.751865 3.765338 20 H 4.644986 4.502735 4.800721 5.392369 3.440233 21 H 4.020607 5.839957 5.210016 6.463574 2.181004 22 H 4.341551 3.862503 4.044115 5.459491 3.130044 23 H 5.041021 3.862777 4.651421 5.459688 3.619190 11 12 13 14 15 11 C 0.000000 12 C 1.500035 0.000000 13 C 2.572105 1.542900 0.000000 14 C 2.829534 2.572133 1.500038 0.000000 15 C 2.436880 2.916730 2.500719 1.343798 0.000000 16 H 2.131831 3.498166 4.001680 3.386854 2.180999 17 H 1.089132 2.192615 3.536643 3.912506 3.440238 18 H 2.141545 1.110765 2.187206 3.330962 3.764943 19 H 3.331386 2.187185 1.110755 2.141577 3.288867 20 H 3.912493 3.536625 2.192626 1.089132 2.132203 21 H 3.386862 4.001765 3.498148 2.131842 1.087094 22 H 2.115480 1.112109 2.174488 3.298507 3.619871 23 H 3.297993 2.174496 1.112116 2.115427 3.129620 16 17 18 19 20 16 H 0.000000 17 H 2.502077 0.000000 18 H 4.211399 2.466214 0.000000 19 H 4.834376 4.191316 2.300887 0.000000 20 H 4.298468 4.990731 4.190759 2.466004 0.000000 21 H 2.447781 4.298443 4.833894 4.211616 2.502125 22 H 4.033090 2.548016 1.770227 2.887768 4.217744 23 H 4.669044 4.217235 2.888280 1.770235 2.548284 21 22 23 21 H 0.000000 22 H 4.669840 0.000000 23 H 4.032715 2.263026 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): 1.8241409 0.9615330 0.9061906 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 374.7235617669 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000003 0.000000 0.000034 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.487909158869E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.34D-06 Max=3.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.67D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.10D-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 -0.005967736 -0.000022423 -0.004311376 2 6 -0.005965714 0.000026999 -0.004309223 3 6 -0.001741776 -0.000000960 -0.000046656 4 8 -0.001954335 -0.000065330 0.000116540 5 1 -0.000469907 -0.000001845 -0.000335361 6 1 -0.000470473 0.000002259 -0.000335930 7 1 -0.000175975 0.000000245 -0.000000912 8 8 -0.001945701 0.000062067 0.000126618 9 1 -0.000143496 -0.000000353 -0.000029237 10 6 0.000030480 -0.000118363 -0.000494695 11 6 0.007200280 -0.000757869 0.003891870 12 6 0.001505422 -0.000040347 0.000800518 13 6 0.001506507 0.000041015 0.000805597 14 6 0.007211559 0.000758641 0.003900408 15 6 0.000032609 0.000116351 -0.000491100 16 1 -0.000129936 0.000011359 -0.000132251 17 1 0.001192611 -0.000071710 0.000683993 18 1 0.000060150 0.000062040 -0.000547803 19 1 0.000059881 -0.000060912 -0.000548097 20 1 0.001194296 0.000071863 0.000684809 21 1 -0.000129895 -0.000011488 -0.000132011 22 1 -0.000449195 -0.000007906 0.000351504 23 1 -0.000449659 0.000006668 0.000352793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211559 RMS 0.001965639 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 = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.005894460 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.64394 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900154 0.673299 -1.104342 2 6 0 -0.899891 -0.671589 -1.105459 3 6 0 -2.431635 -0.000727 0.458984 4 8 0 -1.805266 1.166456 -0.147602 5 1 0 -0.401931 1.451694 -1.640101 6 1 0 -0.401211 -1.448900 -1.642364 7 1 0 -2.203141 -0.001637 1.532013 8 8 0 -1.804953 -1.166671 -0.149668 9 1 0 -3.496371 -0.000644 0.191310 10 6 0 2.102039 -0.729345 -0.723030 11 6 0 1.431491 -1.416314 0.216744 12 6 0 0.831947 -0.772700 1.431739 13 6 0 0.831601 0.770179 1.433128 14 6 0 1.430104 1.416282 0.218937 15 6 0 2.101251 0.731440 -0.721963 16 1 0 2.610466 -1.221752 -1.548209 17 1 0 1.322145 -2.499105 0.172909 18 1 0 -0.203696 -1.150853 1.570070 19 1 0 -0.204115 1.147594 1.572843 20 1 0 1.319546 2.499015 0.176745 21 1 0 2.608995 1.225606 -1.546508 22 1 0 1.401979 -1.134126 2.315238 23 1 0 1.402084 1.130277 2.316886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344889 0.000000 3 C 2.289920 2.289930 0.000000 4 O 1.406337 2.261771 1.456915 0.000000 5 H 1.068252 2.245471 3.261194 2.068396 0.000000 6 H 2.245472 1.068251 3.261210 3.323518 2.900595 7 H 3.017231 3.017210 1.097088 2.084191 3.926683 8 O 2.261759 1.406335 1.456919 2.333128 3.323506 9 H 2.978801 2.978840 1.097867 2.082503 3.878003 10 C 3.335561 3.026742 4.741544 4.380892 3.444969 11 C 3.398282 2.781758 4.121445 4.156927 3.877470 12 C 3.394524 3.073574 3.491871 3.634493 3.988306 13 C 3.073616 3.394287 3.491699 3.099808 3.380946 14 C 2.780861 3.397367 4.120505 3.265636 2.610292 15 C 3.026223 3.335029 4.741072 3.972406 2.761822 16 H 4.014061 3.580686 5.562600 5.211903 4.028684 17 H 4.078496 3.148250 4.518252 4.829054 4.676350 18 H 3.311354 2.805858 2.742447 3.299295 4.137360 19 H 2.806554 3.311622 2.742475 2.350313 3.233360 20 H 3.146663 4.077092 4.516606 3.412531 2.713170 21 H 3.579760 4.013248 5.561821 4.630998 3.020853 22 H 4.501125 4.148941 4.407592 4.652384 5.058187 23 H 4.148967 4.500917 4.407763 4.045010 4.360679 6 7 8 9 10 6 H 0.000000 7 H 3.926600 0.000000 8 O 2.068402 2.084204 0.000000 9 H 3.878121 1.862775 2.082494 0.000000 10 C 2.762099 4.914199 3.972981 5.719197 0.000000 11 C 2.610774 4.116040 3.266672 5.127240 1.343405 12 C 3.380537 3.133106 3.099887 4.568268 2.501608 13 C 3.987830 3.132912 3.634287 4.568109 2.917464 14 C 3.876522 4.115231 4.156092 5.126265 2.437727 15 C 3.444320 4.913818 4.380500 5.718688 1.460785 16 H 3.021698 5.843566 4.631941 6.466103 1.087145 17 H 2.714424 4.529034 3.414407 5.427775 2.131429 18 H 3.232271 2.306496 2.349845 3.750423 3.279084 19 H 4.137413 2.306188 3.299326 3.750471 3.756631 20 H 4.675061 4.527619 4.827659 5.426008 3.441540 21 H 4.027843 5.842951 5.211247 6.465230 2.181045 22 H 4.360411 3.859126 4.044902 5.457992 3.144043 23 H 5.057636 3.859391 4.652412 5.458197 3.631697 11 12 13 14 15 11 C 0.000000 12 C 1.499968 0.000000 13 C 2.572976 1.542880 0.000000 14 C 2.832596 2.572999 1.499971 0.000000 15 C 2.437744 2.917534 2.501585 1.343406 0.000000 16 H 2.131407 3.499267 4.002564 3.387518 2.181041 17 H 1.089181 2.192127 3.537937 3.917145 3.441543 18 H 2.139111 1.111167 2.186540 3.329421 3.756225 19 H 3.329840 2.186519 1.111157 2.139141 3.279335 20 H 3.917133 3.537921 2.192137 1.089181 2.131446 21 H 3.387524 4.002635 3.499253 2.131417 1.087143 22 H 2.117588 1.111816 2.174816 3.301492 3.632342 23 H 3.300998 2.174825 1.111823 2.117540 3.143646 16 17 18 19 20 16 H 0.000000 17 H 2.500729 0.000000 18 H 4.200976 2.469420 0.000000 19 H 4.824587 4.193769 2.298449 0.000000 20 H 4.299540 4.998122 4.193228 2.469205 0.000000 21 H 2.447360 4.299518 4.824091 4.201194 2.500770 22 H 4.048993 2.541479 1.770239 2.887375 4.216594 23 H 4.683075 4.216093 2.887874 1.770247 2.541744 21 22 23 21 H 0.000000 22 H 4.683835 0.000000 23 H 4.048646 2.264403 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): 1.8182391 0.9550646 0.9014645 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 374.2638339286 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000032 0.000000 0.000033 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.501143741433E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.28D-06 Max=2.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.77D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005263668 -0.000013845 -0.003659801 2 6 -0.005262762 0.000017607 -0.003658854 3 6 -0.001630661 -0.000000865 -0.000061134 4 8 -0.002010180 -0.000067290 -0.000097714 5 1 -0.000437470 -0.000001723 -0.000306860 6 1 -0.000438035 0.000002090 -0.000307412 7 1 -0.000144325 0.000000215 -0.000006064 8 8 -0.002002078 0.000064907 -0.000088770 9 1 -0.000138832 -0.000000332 -0.000009602 10 6 0.000159412 -0.000098257 -0.000345836 11 6 0.006301746 -0.000524840 0.003354726 12 6 0.001530921 -0.000034827 0.000766246 13 6 0.001531958 0.000035281 0.000770236 14 6 0.006311037 0.000525245 0.003361395 15 6 0.000161914 0.000096677 -0.000342437 16 1 -0.000098139 0.000007390 -0.000102461 17 1 0.001038975 -0.000029796 0.000589144 18 1 0.000087423 0.000054100 -0.000460164 19 1 0.000087246 -0.000053098 -0.000460374 20 1 0.001040448 0.000029863 0.000589797 21 1 -0.000097907 -0.000007476 -0.000102137 22 1 -0.000363353 -0.000006972 0.000288536 23 1 -0.000363667 0.000005943 0.000289538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311037 RMS 0.001728436 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 = 0.000000253 at pt 69 Maximum DWI gradient std dev = 0.006475061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.91402 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913877 0.673243 -1.113770 2 6 0 -0.913613 -0.671523 -1.114886 3 6 0 -2.436032 -0.000729 0.458814 4 8 0 -1.809543 1.166342 -0.147971 5 1 0 -0.415629 1.451572 -1.649568 6 1 0 -0.414927 -1.448768 -1.651850 7 1 0 -2.207425 -0.001631 1.531738 8 8 0 -1.809214 -1.166561 -0.150019 9 1 0 -3.500895 -0.000654 0.191305 10 6 0 2.102778 -0.729459 -0.723959 11 6 0 1.447809 -1.417509 0.225488 12 6 0 0.836256 -0.772681 1.433750 13 6 0 0.835913 0.770160 1.435148 14 6 0 1.446445 1.417477 0.227697 15 6 0 2.101998 0.731549 -0.722883 16 1 0 2.607824 -1.221610 -1.551412 17 1 0 1.353777 -2.502109 0.190858 18 1 0 -0.202191 -1.149661 1.556459 19 1 0 -0.202618 1.146433 1.559229 20 1 0 1.351219 2.502025 0.194716 21 1 0 2.606363 1.225463 -1.549699 22 1 0 1.392289 -1.134858 2.325459 23 1 0 1.392389 1.130977 2.327139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344766 0.000000 3 C 2.290025 2.290034 0.000000 4 O 1.406461 2.261717 1.456959 0.000000 5 H 1.068236 2.245308 3.261363 2.068610 0.000000 6 H 2.245309 1.068236 3.261378 3.323463 2.900342 7 H 3.021164 3.021145 1.097008 2.084200 3.929763 8 O 2.261707 1.406460 1.456963 2.332903 3.323454 9 H 2.974898 2.974933 1.097950 2.082704 3.875132 10 C 3.349587 3.042169 4.746661 4.385439 3.457748 11 C 3.426721 2.815921 4.140764 4.174458 3.901264 12 C 3.412260 3.093189 3.500610 3.641689 4.002670 13 C 3.093241 3.412032 3.500446 3.108322 3.397963 14 C 2.815057 3.425832 4.139850 3.287196 2.644354 15 C 3.041660 3.349058 4.746194 3.977402 2.777701 16 H 4.022981 3.590776 5.565253 5.213933 4.036930 17 H 4.114264 3.193284 4.548774 4.855813 4.706332 18 H 3.310529 2.805498 2.741334 3.294318 4.134076 19 H 2.806194 3.310795 2.741356 2.344597 3.230304 20 H 3.191746 4.112898 4.547174 3.448464 2.761628 21 H 3.589857 4.022170 5.564479 4.633419 3.032084 22 H 4.518399 4.167473 4.407567 4.654579 5.075335 23 H 4.167523 4.518206 4.407744 4.047196 4.380173 6 7 8 9 10 6 H 0.000000 7 H 3.929693 0.000000 8 O 2.068616 2.084212 0.000000 9 H 3.875236 1.862747 2.082696 0.000000 10 C 2.777990 4.918917 3.977957 5.724509 0.000000 11 C 2.644837 4.131795 3.288188 5.147651 1.343073 12 C 3.397570 3.141355 3.108372 4.577179 2.502329 13 C 4.002224 3.141161 3.641475 4.577030 2.918140 14 C 3.900355 4.130999 4.173636 5.146707 2.438392 15 C 3.457120 4.918536 4.385040 5.724008 1.461009 16 H 3.032938 5.846433 4.634345 6.468712 1.087182 17 H 2.762863 4.553296 3.450274 5.461237 2.130770 18 H 3.229237 2.310746 2.344116 3.750375 3.269519 19 H 4.134147 2.310424 3.294331 3.750421 3.747901 20 H 4.705087 4.551908 4.854451 5.459526 3.442570 21 H 4.036105 5.845816 5.213272 6.467848 2.181092 22 H 4.379903 3.856441 4.047051 5.457497 3.157228 23 H 5.074824 3.856699 4.654595 5.457711 3.643497 11 12 13 14 15 11 C 0.000000 12 C 1.499899 0.000000 13 C 2.573633 1.542841 0.000000 14 C 2.834987 2.573652 1.499902 0.000000 15 C 2.438406 2.918198 2.502311 1.343075 0.000000 16 H 2.131052 3.500169 4.003293 3.388039 2.181090 17 H 1.089219 2.191695 3.538952 3.920854 3.442572 18 H 2.136756 1.111550 2.185884 3.327734 3.747485 19 H 3.328148 2.185864 1.111541 2.136785 3.269773 20 H 3.920844 3.538939 2.191704 1.089219 2.130784 21 H 3.388043 4.003352 3.500159 2.131060 1.087180 22 H 2.119634 1.111526 2.175155 3.304232 3.644112 23 H 3.303754 2.175165 1.111532 2.119590 3.156854 16 17 18 19 20 16 H 0.000000 17 H 2.499563 0.000000 18 H 4.190492 2.472856 0.000000 19 H 4.814800 4.196029 2.296096 0.000000 20 H 4.300404 5.004135 4.195502 2.472637 0.000000 21 H 2.447074 4.300384 4.814293 4.190710 2.499597 22 H 4.063887 2.535227 1.770295 2.887061 4.215289 23 H 4.696287 4.214796 2.887550 1.770303 2.535487 21 22 23 21 H 0.000000 22 H 4.697014 0.000000 23 H 4.063563 2.265836 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): 1.8126689 0.9483320 0.8965005 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 373.7934987019 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000065 0.000000 0.000036 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512699088576E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.22D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.35D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.77D-08 Max=9.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=3.00D-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 -0.004618949 -0.000007960 -0.003083004 2 6 -0.004618663 0.000011018 -0.003082713 3 6 -0.001518598 -0.000000786 -0.000067326 4 8 -0.002047968 -0.000062279 -0.000275516 5 1 -0.000400869 -0.000001524 -0.000274812 6 1 -0.000401394 0.000001844 -0.000275305 7 1 -0.000114998 0.000000185 -0.000010183 8 8 -0.002040627 0.000060613 -0.000267805 9 1 -0.000133501 -0.000000309 0.000008612 10 6 0.000285409 -0.000083053 -0.000204815 11 6 0.005466965 -0.000352517 0.002857688 12 6 0.001542725 -0.000031385 0.000727176 13 6 0.001543714 0.000031683 0.000730288 14 6 0.005474638 0.000352686 0.002862898 15 6 0.000288073 0.000081811 -0.000201719 16 1 -0.000069696 0.000005002 -0.000076817 17 1 0.000891216 0.000001077 0.000498522 18 1 0.000107828 0.000047051 -0.000377961 19 1 0.000107721 -0.000046178 -0.000378113 20 1 0.000892491 -0.000001076 0.000499041 21 1 -0.000069347 -0.000005060 -0.000076464 22 1 -0.000282983 -0.000005745 0.000233778 23 1 -0.000283188 0.000004904 0.000234552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474638 RMS 0.001514448 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 = 0.000000242 at pt 69 Maximum DWI gradient std dev = 0.006996100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 4.18408 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927713 0.673199 -1.122889 2 6 0 -0.927448 -0.671470 -1.124004 3 6 0 -2.440737 -0.000732 0.458612 4 8 0 -1.814534 1.166225 -0.148782 5 1 0 -0.429955 1.451450 -1.659236 6 1 0 -0.429272 -1.448636 -1.661536 7 1 0 -2.211291 -0.001624 1.531284 8 8 0 -1.814188 -1.166447 -0.150813 9 1 0 -3.505892 -0.000666 0.191963 10 6 0 2.104023 -0.729549 -0.724595 11 6 0 1.464028 -1.418418 0.234031 12 6 0 0.841231 -0.772657 1.435945 13 6 0 0.840891 0.770137 1.437351 14 6 0 1.462687 1.418386 0.236255 15 6 0 2.103252 0.731636 -0.723511 16 1 0 2.605813 -1.221512 -1.554175 17 1 0 1.384777 -2.504468 0.208215 18 1 0 -0.199665 -1.148502 1.543753 19 1 0 -0.200098 1.145303 1.546520 20 1 0 1.382261 2.504389 0.212095 21 1 0 2.604367 1.225363 -1.552449 22 1 0 1.383950 -1.135599 2.335161 23 1 0 1.384046 1.131688 2.336871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344670 0.000000 3 C 2.290103 2.290111 0.000000 4 O 1.406560 2.261660 1.456999 0.000000 5 H 1.068226 2.245165 3.261497 2.068789 0.000000 6 H 2.245165 1.068226 3.261510 3.323383 2.900087 7 H 3.024499 3.024484 1.096938 2.084205 3.932430 8 O 2.261652 1.406560 1.457002 2.332673 3.323377 9 H 2.971521 2.971552 1.098024 2.082890 3.872592 10 C 3.364188 3.058221 4.752473 4.390969 3.471506 11 C 3.454926 2.849798 4.160224 4.192361 3.925274 12 C 3.430349 3.113166 3.510322 3.650166 4.017799 13 C 3.113228 3.430131 3.510164 3.118330 3.415858 14 C 2.848963 3.454063 4.159334 3.309383 2.678819 15 C 3.057722 3.363665 4.752012 3.983495 2.794790 16 H 4.032585 3.601600 5.568598 5.216885 4.046190 17 H 4.149339 3.237449 4.578859 4.882318 4.736024 18 H 3.310533 2.806093 2.741772 3.290963 4.131819 19 H 2.806787 3.310801 2.741789 2.341130 3.228534 20 H 3.235957 4.148011 4.577304 3.484310 2.809748 21 H 3.600693 4.031781 5.567832 4.636860 3.044606 22 H 4.535817 4.186143 4.408808 4.658182 5.092964 23 H 4.186213 4.535641 4.408991 4.050997 4.400196 6 7 8 9 10 6 H 0.000000 7 H 3.932370 0.000000 8 O 2.068794 2.084216 0.000000 9 H 3.872682 1.862733 2.082883 0.000000 10 C 2.795090 4.923494 3.984029 5.730837 0.000000 11 C 2.679305 4.147064 3.310332 5.168355 1.342795 12 C 3.415481 3.149836 3.118352 4.587040 2.502885 13 C 4.017384 3.149643 3.649941 4.586900 2.918660 14 C 3.924402 4.146281 4.191551 5.167441 2.438887 15 C 3.470901 4.923114 4.390563 5.730345 1.461185 16 H 3.045464 5.849160 4.637766 6.472434 1.087209 17 H 2.810965 4.576728 3.486055 5.494355 2.130209 18 H 3.227488 2.315626 2.340633 3.751800 3.260047 19 H 4.131909 2.315291 3.290960 3.751845 3.739252 20 H 4.734823 4.575366 4.880986 5.492699 3.443353 21 H 4.045384 5.848544 5.216222 6.471583 2.181139 22 H 4.399926 3.854591 4.050815 5.458197 3.169462 23 H 5.092490 3.854843 4.658187 5.458420 3.654469 11 12 13 14 15 11 C 0.000000 12 C 1.499826 0.000000 13 C 2.574112 1.542796 0.000000 14 C 2.836805 2.574128 1.499830 0.000000 15 C 2.438898 2.918706 2.502871 1.342796 0.000000 16 H 2.130757 3.500863 4.003854 3.388427 2.181136 17 H 1.089244 2.191331 3.539722 3.923728 3.443355 18 H 2.134503 1.111911 2.185235 3.325940 3.738828 19 H 3.326351 2.185215 1.111902 2.134531 3.260304 20 H 3.923720 3.539711 2.191338 1.089245 2.130221 21 H 3.388430 4.003902 3.500855 2.130764 1.087208 22 H 2.121590 1.111242 2.175501 3.306727 3.655056 23 H 3.306263 2.175511 1.111248 2.121549 3.169107 16 17 18 19 20 16 H 0.000000 17 H 2.498585 0.000000 18 H 4.180096 2.476442 0.000000 19 H 4.805129 4.198062 2.293807 0.000000 20 H 4.301061 5.008859 4.197548 2.476219 0.000000 21 H 2.446875 4.301044 4.804612 4.180316 2.498614 22 H 4.077655 2.529368 1.770403 2.886811 4.213896 23 H 4.708557 4.213408 2.887290 1.770410 2.529621 21 22 23 21 H 0.000000 22 H 4.709254 0.000000 23 H 4.077349 2.267287 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): 1.8074242 0.9413146 0.8912626 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 373.3103783145 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000104 0.000000 0.000044 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522730678321E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.19D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.16D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.56D-08 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.74D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.95D-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 -0.004031741 -0.000004019 -0.002575746 2 6 -0.004031740 0.000006475 -0.002575754 3 6 -0.001406997 -0.000000713 -0.000066246 4 8 -0.002064795 -0.000053245 -0.000416532 5 1 -0.000361950 -0.000001304 -0.000241151 6 1 -0.000362403 0.000001576 -0.000241559 7 1 -0.000088510 0.000000157 -0.000013408 8 8 -0.002058354 0.000052140 -0.000410072 9 1 -0.000127409 -0.000000284 0.000024970 10 6 0.000407575 -0.000070625 -0.000077452 11 6 0.004696600 -0.000228176 0.002401712 12 6 0.001537155 -0.000028722 0.000684399 13 6 0.001538093 0.000028919 0.000686813 14 6 0.004702957 0.000228196 0.002405799 15 6 0.000410220 0.000069643 -0.000074721 16 1 -0.000043780 0.000003597 -0.000054751 17 1 0.000751801 0.000021730 0.000413682 18 1 0.000121378 0.000040663 -0.000302196 19 1 0.000121323 -0.000039918 -0.000302310 20 1 0.000752895 -0.000021776 0.000414095 21 1 -0.000043376 -0.000003639 -0.000054406 22 1 -0.000209408 -0.000004555 0.000187120 23 1 -0.000209537 0.000003881 0.000187715 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702957 RMS 0.001322794 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 = 0.000000225 at pt 69 Maximum DWI gradient std dev = 0.007396452 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 = 0.27005 NET REACTION COORDINATE UP TO THIS POINT = 4.45413 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941657 0.673165 -1.131678 2 6 0 -0.941392 -0.671428 -1.132793 3 6 0 -2.445773 -0.000734 0.458394 4 8 0 -1.820323 1.166115 -0.150065 5 1 0 -0.444794 1.451333 -1.668962 6 1 0 -0.444129 -1.448508 -1.671279 7 1 0 -2.214665 -0.001618 1.530649 8 8 0 -1.819961 -1.166340 -0.152080 9 1 0 -3.511405 -0.000678 0.193396 10 6 0 2.105898 -0.729620 -0.724883 11 6 0 1.480068 -1.419087 0.242302 12 6 0 0.846932 -0.772634 1.438333 13 6 0 0.846595 0.770115 1.439747 14 6 0 1.478748 1.419055 0.244540 15 6 0 2.105137 0.731704 -0.723790 16 1 0 2.604576 -1.221439 -1.556450 17 1 0 1.414797 -2.506243 0.224752 18 1 0 -0.196071 -1.147369 1.532174 19 1 0 -0.196509 1.144199 1.534939 20 1 0 1.412321 2.506167 0.228653 21 1 0 2.603148 1.225289 -1.554709 22 1 0 1.377215 -1.136331 2.344301 23 1 0 1.377309 1.132392 2.346039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344594 0.000000 3 C 2.290160 2.290168 0.000000 4 O 1.406633 2.261601 1.457033 0.000000 5 H 1.068219 2.245039 3.261604 2.068931 0.000000 6 H 2.245040 1.068219 3.261616 3.323290 2.899842 7 H 3.027188 3.027176 1.096879 2.084204 3.934592 8 O 2.261595 1.406634 1.457037 2.332456 3.323286 9 H 2.968752 2.968779 1.098087 2.083057 3.870506 10 C 3.379479 3.075021 4.759110 4.397663 3.486240 11 C 3.482828 2.883288 4.179790 4.210677 3.949346 12 C 3.448818 3.133534 3.521082 3.660056 4.033592 13 C 3.133604 3.448610 3.520931 3.129980 3.434503 14 C 2.882480 3.481989 4.178923 3.332201 2.713400 15 C 3.074533 3.378965 4.758656 3.990878 2.813070 16 H 4.042985 3.613293 5.572768 5.220926 4.056479 17 H 4.183469 3.280412 4.608271 4.908432 4.765148 18 H 3.311548 2.807859 2.743890 3.289427 4.130664 19 H 2.808552 3.311820 2.743905 2.340191 3.228151 20 H 3.278965 4.182178 4.606759 3.519823 2.857007 21 H 3.612400 4.042191 5.572012 4.641511 3.058447 22 H 4.553447 4.205028 4.411515 4.663408 5.110969 23 H 4.205117 4.553287 4.411705 4.056664 4.420635 6 7 8 9 10 6 H 0.000000 7 H 3.934544 0.000000 8 O 2.068937 2.084213 0.000000 9 H 3.870583 1.862735 2.083052 0.000000 10 C 2.813379 4.927948 3.991390 5.738352 0.000000 11 C 2.713889 4.161743 3.333108 5.189323 1.342562 12 C 3.434142 3.158538 3.129973 4.597921 2.503267 13 C 4.033205 3.158346 3.659822 4.597791 2.919018 14 C 3.948511 4.160972 4.209876 5.188437 2.439242 15 C 3.485659 4.927570 4.397251 5.737870 1.461325 16 H 3.059305 5.851771 4.642394 6.477456 1.087231 17 H 2.858206 4.599076 3.521505 5.526871 2.129746 18 H 3.227124 2.321091 2.339677 3.754818 3.250828 19 H 4.130773 2.320748 3.289411 3.754866 3.730827 20 H 4.763991 4.597739 4.907129 5.525269 3.443922 21 H 4.055696 5.851158 5.220263 6.476621 2.181178 22 H 4.420366 3.853726 4.056446 5.460284 3.180611 23 H 5.110531 3.853974 4.663401 5.460517 3.664490 11 12 13 14 15 11 C 0.000000 12 C 1.499751 0.000000 13 C 2.574445 1.542750 0.000000 14 C 2.838143 2.574459 1.499754 0.000000 15 C 2.439251 2.919056 2.503257 1.342563 0.000000 16 H 2.130515 3.501352 4.004245 3.388696 2.181176 17 H 1.089255 2.191038 3.540280 3.925869 3.443923 18 H 2.132380 1.112244 2.184591 3.324087 3.730395 19 H 3.324494 2.184572 1.112235 2.132408 3.251090 20 H 3.925862 3.540273 2.191044 1.089256 2.129756 21 H 3.388699 4.004284 3.501346 2.130520 1.087229 22 H 2.123424 1.110970 2.175848 3.308974 3.665053 23 H 3.308521 2.175858 1.110976 2.123385 3.180272 16 17 18 19 20 16 H 0.000000 17 H 2.497795 0.000000 18 H 4.169978 2.480078 0.000000 19 H 4.795728 4.199836 2.291570 0.000000 20 H 4.301524 5.012412 4.199335 2.479854 0.000000 21 H 2.446729 4.301510 4.795204 4.170201 2.497818 22 H 4.090174 2.523997 1.770565 2.886606 4.212481 23 H 4.719759 4.211998 2.887077 1.770572 2.524244 21 22 23 21 H 0.000000 22 H 4.720428 0.000000 23 H 4.089883 2.268724 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): 1.8025053 0.9339965 0.8857186 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 372.8125700668 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000147 0.000000 0.000055 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531394795929E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.21D-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=4.09D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.11D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.43D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.90D-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 -0.003500031 -0.000001488 -0.002132649 2 6 -0.003500104 0.000003433 -0.002132736 3 6 -0.001297314 -0.000000643 -0.000059492 4 8 -0.002058069 -0.000042400 -0.000520731 5 1 -0.000322187 -0.000001086 -0.000207388 6 1 -0.000322551 0.000001314 -0.000207700 7 1 -0.000065379 0.000000131 -0.000015942 8 8 -0.002052584 0.000041716 -0.000515461 9 1 -0.000120445 -0.000000257 0.000038971 10 6 0.000523609 -0.000059461 0.000031635 11 6 0.003992501 -0.000141131 0.001988426 12 6 0.001511044 -0.000025937 0.000637910 13 6 0.001511937 0.000026082 0.000639780 14 6 0.003997780 0.000141066 0.001991655 15 6 0.000526090 0.000058681 0.000033975 16 1 -0.000020045 0.000002753 -0.000035965 17 1 0.000622848 0.000033226 0.000335962 18 1 0.000128308 0.000034715 -0.000233873 19 1 0.000128294 -0.000034091 -0.000233959 20 1 0.000623779 -0.000033304 0.000336292 21 1 -0.000019636 -0.000002786 -0.000035653 22 1 -0.000143885 -0.000003577 0.000148243 23 1 -0.000143961 0.000003046 0.000148699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997780 RMS 0.001152542 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 = 0.000000205 at pt 69 Maximum DWI gradient std dev = 0.007594798 at pt 71 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 = 0.27003 NET REACTION COORDINATE UP TO THIS POINT = 4.72416 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955693 0.673140 -1.140102 2 6 0 -0.955428 -0.671395 -1.141218 3 6 0 -2.451160 -0.000737 0.458178 4 8 0 -1.826985 1.166019 -0.151840 5 1 0 -0.460011 1.451223 -1.678589 6 1 0 -0.459362 -1.448389 -1.680922 7 1 0 -2.217489 -0.001612 1.529831 8 8 0 -1.826606 -1.166247 -0.153840 9 1 0 -3.517469 -0.000691 0.195705 10 6 0 2.108540 -0.729676 -0.724771 11 6 0 1.495826 -1.419560 0.250215 12 6 0 0.853396 -0.772614 1.440914 13 6 0 0.853063 0.770095 1.442335 14 6 0 1.494527 1.419527 0.252465 15 6 0 2.107790 0.731758 -0.723669 16 1 0 2.604290 -1.221380 -1.558176 17 1 0 1.443456 -2.507506 0.240225 18 1 0 -0.191392 -1.146261 1.521944 19 1 0 -0.191833 1.143120 1.524707 20 1 0 1.441021 2.507433 0.244145 21 1 0 2.602882 1.225229 -1.556419 22 1 0 1.372322 -1.137039 2.352833 23 1 0 1.372416 1.133074 2.354594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344536 0.000000 3 C 2.290203 2.290210 0.000000 4 O 1.406677 2.261542 1.457064 0.000000 5 H 1.068214 2.244931 3.261692 2.069038 0.000000 6 H 2.244931 1.068214 3.261703 3.323194 2.899614 7 H 3.029185 3.029176 1.096834 2.084197 3.936168 8 O 2.261536 1.406678 1.457068 2.332267 3.323190 9 H 2.966669 2.966691 1.098138 2.083203 3.868989 10 C 3.395573 3.092689 4.766717 4.405709 3.501935 11 C 3.510316 2.916245 4.199405 4.229414 3.973283 12 C 3.467658 3.154282 3.532939 3.671459 4.049913 13 C 3.154359 3.467460 3.532795 3.143375 3.453733 14 C 2.915461 3.509500 4.198561 3.355618 2.747762 15 C 3.092213 3.395069 4.766271 3.999753 2.832509 16 H 4.054315 3.626008 5.577924 5.226247 4.067832 17 H 4.216365 3.321797 4.636748 4.933994 4.793389 18 H 3.313738 2.810992 2.747794 3.289887 4.130677 19 H 2.811685 3.314016 2.747809 2.342020 3.229235 20 H 3.320392 4.215109 4.635277 3.554723 2.902828 21 H 3.625131 4.053535 5.577179 4.647587 3.073648 22 H 4.571324 4.224173 4.415871 4.670442 5.129222 23 H 4.224279 4.571178 4.416068 4.064415 4.441349 6 7 8 9 10 6 H 0.000000 7 H 3.936129 0.000000 8 O 2.069044 2.084205 0.000000 9 H 3.869053 1.862751 2.083199 0.000000 10 C 2.832825 4.932325 4.000242 5.747232 0.000000 11 C 2.748251 4.175727 3.356484 5.210498 1.342369 12 C 3.453385 3.167441 3.143342 4.609867 2.503482 13 C 4.049552 3.167251 3.671215 4.609745 2.919226 14 C 3.972482 4.174969 4.228621 5.209639 2.439483 15 C 3.501378 4.931950 4.405292 5.746761 1.461435 16 H 3.074503 5.854330 4.648445 6.483989 1.087247 17 H 2.904007 4.620077 3.556343 5.558497 2.129374 18 H 3.228225 2.327090 2.341490 3.759524 3.242061 19 H 4.130806 2.326740 3.289860 3.759575 3.722799 20 H 4.792272 4.618765 4.932717 5.556946 3.444308 21 H 4.067072 5.853721 5.225586 6.483171 2.181208 22 H 4.441080 3.853994 4.064161 5.463931 3.190550 23 H 5.128817 3.854240 4.670424 5.464175 3.673446 11 12 13 14 15 11 C 0.000000 12 C 1.499673 0.000000 13 C 2.574661 1.542710 0.000000 14 C 2.839088 2.574674 1.499676 0.000000 15 C 2.439491 2.919256 2.503474 1.342370 0.000000 16 H 2.130316 3.501651 4.004477 3.388862 2.181206 17 H 1.089252 2.190816 3.540664 3.927385 3.444309 18 H 2.130421 1.112547 2.183952 3.322224 3.722361 19 H 3.322627 2.183933 1.112538 2.130448 3.242326 20 H 3.927380 3.540659 2.190821 1.089252 2.129382 21 H 3.388865 4.004508 3.501648 2.130320 1.087245 22 H 2.125106 1.110714 2.176189 3.310968 3.673987 23 H 3.310526 2.176199 1.110720 2.125068 3.190225 16 17 18 19 20 16 H 0.000000 17 H 2.497179 0.000000 18 H 4.160363 2.483651 0.000000 19 H 4.786787 4.201326 2.289383 0.000000 20 H 4.301814 5.014941 4.200836 2.483425 0.000000 21 H 2.446610 4.301803 4.786256 4.160590 2.497198 22 H 4.101323 2.519197 1.770781 2.886433 4.211112 23 H 4.729772 4.210633 2.886897 1.770788 2.519438 21 22 23 21 H 0.000000 22 H 4.730417 0.000000 23 H 4.101044 2.270114 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): 1.7979210 0.9263717 0.8798445 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 372.2988316518 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000195 0.000000 0.000072 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538847330025E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.21D-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=4.09D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.95D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.29D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003021693 0.000000025 -0.001748337 2 6 -0.003021727 0.000001490 -0.001748392 3 6 -0.001191218 -0.000000573 -0.000049123 4 8 -0.002025965 -0.000031387 -0.000588710 5 1 -0.000282847 -0.000000878 -0.000174764 6 1 -0.000283117 0.000001064 -0.000174984 7 1 -0.000046101 0.000000112 -0.000018016 8 8 -0.002021416 0.000031000 -0.000584516 9 1 -0.000112538 -0.000000233 0.000050097 10 6 0.000629813 -0.000048653 0.000119280 11 6 0.003357429 -0.000082616 0.001619795 12 6 0.001462400 -0.000022565 0.000587070 13 6 0.001463260 0.000022692 0.000588530 14 6 0.003361824 0.000082509 0.001622368 15 6 0.000632036 0.000048033 0.000121231 16 1 0.000001510 0.000002191 -0.000020306 17 1 0.000506258 0.000036953 0.000266518 18 1 0.000129152 0.000029059 -0.000173972 19 1 0.000129170 -0.000028545 -0.000174038 20 1 0.000507042 -0.000037048 0.000266785 21 1 0.000001888 -0.000002218 -0.000020041 22 1 -0.000087560 -0.000002871 0.000116589 23 1 -0.000087601 0.000002459 0.000116937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361824 RMS 0.001002596 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 = 0.000000183 at pt 34 Maximum DWI gradient std dev = 0.007501978 at pt 47 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 = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 4.99416 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969780 0.673122 -1.148111 2 6 0 -0.969515 -0.671370 -1.149227 3 6 0 -2.456915 -0.000739 0.457982 4 8 0 -1.834569 1.165944 -0.154107 5 1 0 -0.475448 1.451124 -1.687949 6 1 0 -0.474812 -1.448281 -1.690295 7 1 0 -2.219740 -0.001606 1.528834 8 8 0 -1.834175 -1.166172 -0.156092 9 1 0 -3.524104 -0.000704 0.198951 10 6 0 2.112093 -0.729721 -0.724220 11 6 0 1.511186 -1.419878 0.257675 12 6 0 0.860622 -0.772598 1.443671 13 6 0 0.860294 0.770080 1.445098 14 6 0 1.509907 1.419845 0.259937 15 6 0 2.111353 0.731799 -0.723110 16 1 0 2.605156 -1.221329 -1.559290 17 1 0 1.470373 -2.508345 0.254395 18 1 0 -0.185652 -1.145186 1.513254 19 1 0 -0.186093 1.142072 1.516017 20 1 0 1.467977 2.508274 0.258333 21 1 0 2.603768 1.225177 -1.557518 22 1 0 1.369458 -1.137704 2.360706 23 1 0 1.369553 1.133715 2.362489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344493 0.000000 3 C 2.290240 2.290246 0.000000 4 O 1.406691 2.261483 1.457092 0.000000 5 H 1.068211 2.244839 3.261770 2.069109 0.000000 6 H 2.244840 1.068211 3.261779 3.323099 2.899405 7 H 3.030461 3.030455 1.096803 2.084183 3.937090 8 O 2.261479 1.406693 1.457095 2.332117 3.323096 9 H 2.965332 2.965351 1.098176 2.083326 3.868139 10 C 3.412563 3.111324 4.775442 4.415282 3.518554 11 C 3.537241 2.948476 4.218993 4.248543 3.996851 12 C 3.486805 3.175337 3.545900 3.684413 4.066579 13 C 3.175422 3.486617 3.545763 3.158552 3.473329 14 C 2.947718 3.536446 4.218170 3.379559 2.781524 15 C 3.110860 3.412068 4.775005 4.010306 2.853048 16 H 4.066716 3.639901 5.584245 5.233047 4.080279 17 H 4.247717 3.361203 4.664025 4.958823 4.820406 18 H 3.317222 2.815625 2.753542 3.292467 4.131889 19 H 2.816320 3.317506 2.753559 2.346776 3.231817 20 H 3.359840 4.246495 4.662594 3.588700 2.946605 21 H 3.639042 4.065949 5.583514 4.655310 3.090249 22 H 4.589436 4.243570 4.422010 4.679409 5.147554 23 H 4.243693 4.589305 4.422216 4.074394 4.462155 6 7 8 9 10 6 H 0.000000 7 H 3.937059 0.000000 8 O 2.069114 2.084190 0.000000 9 H 3.868192 1.862782 2.083322 0.000000 10 C 2.853368 4.936717 4.010772 5.757641 0.000000 11 C 2.782011 4.188931 3.380386 5.231792 1.342209 12 C 3.472992 3.176525 3.158493 4.622876 2.503551 13 C 4.066242 3.176337 3.684162 4.622763 2.919305 14 C 3.996081 4.188184 4.247758 5.230960 2.439636 15 C 3.518018 4.936345 4.414862 5.757182 1.461521 16 H 3.091096 5.856949 4.656144 6.492239 1.087259 17 H 2.947762 4.639490 3.590260 5.588931 2.129083 18 H 3.230822 2.333565 2.346228 3.765965 3.233966 19 H 4.132036 2.333213 3.292433 3.766022 3.715364 20 H 4.819326 4.638202 4.957571 5.587429 3.444547 21 H 4.079542 5.856347 5.232389 6.491440 2.181228 22 H 4.461883 3.855524 4.074107 5.469269 3.199176 23 H 5.147178 3.855769 4.679381 5.469523 3.681240 11 12 13 14 15 11 C 0.000000 12 C 1.499596 0.000000 13 C 2.574790 1.542679 0.000000 14 C 2.839724 2.574801 1.499599 0.000000 15 C 2.439643 2.919328 2.503546 1.342210 0.000000 16 H 2.130154 3.501790 4.004572 3.388946 2.181226 17 H 1.089237 2.190660 3.540910 3.928393 3.444548 18 H 2.128660 1.112814 2.183321 3.320407 3.714920 19 H 3.320808 2.183302 1.112805 2.128687 3.234235 20 H 3.928389 3.540907 2.190663 1.089237 2.129090 21 H 3.388949 4.004597 3.501788 2.130158 1.087258 22 H 2.126605 1.110482 2.176516 3.312704 3.681762 23 H 3.312271 2.176527 1.110487 2.126568 3.198863 16 17 18 19 20 16 H 0.000000 17 H 2.496717 0.000000 18 H 4.151498 2.487037 0.000000 19 H 4.778520 4.202513 2.287260 0.000000 20 H 4.301961 5.016621 4.202033 2.486810 0.000000 21 H 2.446507 4.301953 4.777984 4.151729 2.496733 22 H 4.110999 2.515033 1.771044 2.886281 4.209849 23 H 4.738491 4.209374 2.886738 1.771050 2.515267 21 22 23 21 H 0.000000 22 H 4.739115 0.000000 23 H 4.110730 2.271420 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): 1.7936902 0.9184505 0.8736297 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 371.7690052634 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000246 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.545241425347E-01 A.U. after 10 cycles NFock= 9 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=1.21D-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=4.08D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.68D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.02D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=5.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.15D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.68D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-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 -0.002594600 0.000000805 -0.001417623 2 6 -0.002594531 0.000000347 -0.001417589 3 6 -0.001090599 -0.000000503 -0.000037463 4 8 -0.001967871 -0.000021394 -0.000622091 5 1 -0.000245036 -0.000000677 -0.000144278 6 1 -0.000245221 0.000000825 -0.000144420 7 1 -0.000031091 0.000000090 -0.000019825 8 8 -0.001964180 0.000021207 -0.000618822 9 1 -0.000103724 -0.000000203 0.000057880 10 6 0.000721527 -0.000037910 0.000184075 11 6 0.002794481 -0.000045447 0.001297558 12 6 0.001390962 -0.000018581 0.000531198 13 6 0.001391797 0.000018708 0.000532345 14 6 0.002798141 0.000045327 0.001299616 15 6 0.000723441 0.000037427 0.000185660 16 1 0.000020633 0.000001757 -0.000007676 17 1 0.000403665 0.000034702 0.000206254 18 1 0.000124812 0.000023658 -0.000123352 19 1 0.000124853 -0.000023240 -0.000123392 20 1 0.000404317 -0.000034801 0.000206473 21 1 0.000020965 -0.000001781 -0.000007459 22 1 -0.000041368 -0.000002417 0.000091333 23 1 -0.000041373 0.000002101 0.000091599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798141 RMS 0.000871604 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 = 0.000000162 at pt 34 Maximum DWI gradient std dev = 0.007049584 at pt 47 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 = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 5.26415 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983853 0.673109 -1.155641 2 6 0 -0.983588 -0.671351 -1.156756 3 6 0 -2.463054 -0.000742 0.457818 4 8 0 -1.843091 1.165892 -0.156835 5 1 0 -0.490924 1.451035 -1.696866 6 1 0 -0.490299 -1.448184 -1.699222 7 1 0 -2.221454 -0.001601 1.527665 8 8 0 -1.842682 -1.166121 -0.158808 9 1 0 -3.531314 -0.000718 0.203132 10 6 0 2.116682 -0.729755 -0.723211 11 6 0 1.526030 -1.420081 0.264589 12 6 0 0.868561 -0.772587 1.446560 13 6 0 0.868238 0.770069 1.447993 14 6 0 1.524770 1.420046 0.266862 15 6 0 2.115954 0.731831 -0.722094 16 1 0 2.607373 -1.221283 -1.559739 17 1 0 1.495211 -2.508856 0.267056 18 1 0 -0.178930 -1.144157 1.506225 19 1 0 -0.179369 1.141068 1.508988 20 1 0 1.492853 2.508785 0.271012 21 1 0 2.606006 1.225129 -1.557953 22 1 0 1.368709 -1.138309 2.367872 23 1 0 1.368807 1.134300 2.369673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344461 0.000000 3 C 2.290275 2.290281 0.000000 4 O 1.406676 2.261427 1.457117 0.000000 5 H 1.068210 2.244763 3.261842 2.069144 0.000000 6 H 2.244763 1.068210 3.261851 3.323010 2.899220 7 H 3.031010 3.031006 1.096788 2.084164 3.937320 8 O 2.261423 1.406678 1.457119 2.332015 3.323008 9 H 2.964770 2.964785 1.098200 2.083423 3.868016 10 C 3.430502 3.130982 4.785423 4.426518 3.536023 11 C 3.563427 2.979765 4.238473 4.268001 4.019790 12 C 3.506127 3.196554 3.559918 3.698869 4.083359 13 C 3.196647 3.505948 3.559790 3.175445 3.493018 14 C 2.979030 3.562652 4.237670 3.403910 2.814287 15 C 3.130530 3.430016 4.784994 4.022681 2.874586 16 H 4.080309 3.655109 5.591913 5.241505 4.093841 17 H 4.277234 3.398251 4.689871 4.982742 4.845870 18 H 3.322031 2.821789 2.761119 3.297200 4.134266 19 H 2.822487 3.322322 2.761143 2.354475 3.235838 20 H 3.396928 4.276044 4.688478 3.621454 2.987767 21 H 3.654267 4.079556 5.591195 4.664879 3.108264 22 H 4.607704 4.263139 4.429986 4.690325 5.165756 23 H 4.263279 4.607585 4.430200 4.086628 4.482819 6 7 8 9 10 6 H 0.000000 7 H 3.937296 0.000000 8 O 2.069149 2.084170 0.000000 9 H 3.868059 1.862826 2.083421 0.000000 10 C 2.874906 4.941263 4.023125 5.769702 0.000000 11 C 2.814768 4.201319 3.404700 5.253103 1.342076 12 C 3.492688 3.185779 3.175361 4.636895 2.503507 13 C 4.083041 3.185595 3.698612 4.636792 2.919283 14 C 4.019046 4.200584 4.267224 5.252296 2.439723 15 C 3.535505 4.940895 4.426095 5.769255 1.461587 16 H 3.109101 5.859800 4.665688 6.502382 1.087270 17 H 2.988900 4.657152 3.622959 5.617900 2.128863 18 H 3.234853 2.340470 2.353910 3.774120 3.226755 19 H 4.134430 2.340118 3.297162 3.774185 3.708712 20 H 4.844824 4.655887 4.981514 5.616445 3.444675 21 H 4.093124 5.859204 5.240851 6.501601 2.181239 22 H 4.482542 3.858410 4.086309 5.476353 3.206427 23 H 5.165404 3.858656 4.690290 5.476619 3.687811 11 12 13 14 15 11 C 0.000000 12 C 1.499523 0.000000 13 C 2.574858 1.542657 0.000000 14 C 2.840128 2.574867 1.499526 0.000000 15 C 2.439729 2.919302 2.503504 1.342077 0.000000 16 H 2.130023 3.501804 4.004563 3.388970 2.181237 17 H 1.089214 2.190560 3.541054 3.929014 3.444676 18 H 2.127130 1.113041 2.182707 3.318697 3.708264 19 H 3.319096 2.182689 1.113032 2.127157 3.227028 20 H 3.929012 3.541053 2.190562 1.089215 2.128868 21 H 3.388973 4.004582 3.501804 2.130026 1.087269 22 H 2.127897 1.110278 2.176823 3.314179 3.688317 23 H 3.313753 2.176833 1.110283 2.127861 3.206124 16 17 18 19 20 16 H 0.000000 17 H 2.496383 0.000000 18 H 4.143618 2.490119 0.000000 19 H 4.771134 4.203399 2.285226 0.000000 20 H 4.302001 5.017644 4.202927 2.489891 0.000000 21 H 2.446412 4.301995 4.770594 4.143852 2.496397 22 H 4.119138 2.511539 1.771343 2.886137 4.208745 23 H 4.745850 4.208273 2.886589 1.771348 2.511767 21 22 23 21 H 0.000000 22 H 4.746455 0.000000 23 H 4.118878 2.272610 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): 1.7898426 0.9102633 0.8670814 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 371.2243538049 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000298 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.550723730979E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=4.07D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.98D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.71D-07 Max=4.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.00D-08 Max=8.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.78D-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 -0.002216535 0.000001094 -0.001135473 2 6 -0.002216389 -0.000000243 -0.001135374 3 6 -0.000997448 -0.000000439 -0.000026818 4 8 -0.001884783 -0.000013214 -0.000623937 5 1 -0.000209679 -0.000000482 -0.000116662 6 1 -0.000209790 0.000000596 -0.000116741 7 1 -0.000020571 0.000000077 -0.000021464 8 8 -0.001881842 0.000013147 -0.000621423 9 1 -0.000094228 -0.000000179 0.000061998 10 6 0.000793909 -0.000027523 0.000226480 11 6 0.002306136 -0.000023656 0.001022566 12 6 0.001298528 -0.000014311 0.000470100 13 6 0.001299357 0.000014448 0.000471021 14 6 0.002309178 0.000023547 0.001024220 15 6 0.000795507 0.000027154 0.000227730 16 1 0.000036965 0.000001369 0.000002082 17 1 0.000316200 0.000028635 0.000155681 18 1 0.000116539 0.000018608 -0.000082570 19 1 0.000116598 -0.000018271 -0.000082585 20 1 0.000316734 -0.000028728 0.000155864 21 1 0.000037241 -0.000001389 0.000002254 22 1 -0.000005827 -0.000002116 0.000071423 23 1 -0.000005802 0.000001876 0.000071626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309178 RMS 0.000757902 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 = 0.000000142 at pt 34 Maximum DWI gradient std dev = 0.006235543 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.53412 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997832 0.673101 -1.162619 2 6 0 -0.997565 -0.671338 -1.163733 3 6 0 -2.469595 -0.000745 0.457685 4 8 0 -1.852518 1.165865 -0.159964 5 1 0 -0.506252 1.450957 -1.705169 6 1 0 -0.505633 -1.448099 -1.707531 7 1 0 -2.222750 -0.001596 1.526335 8 8 0 -1.852097 -1.166094 -0.161925 9 1 0 -3.539080 -0.000732 0.208154 10 6 0 2.122402 -0.729781 -0.721749 11 6 0 1.540265 -1.420204 0.270877 12 6 0 0.877107 -0.772581 1.449510 13 6 0 0.876789 0.770063 1.450949 14 6 0 1.539024 1.420169 0.273160 15 6 0 2.121684 0.731855 -0.720625 16 1 0 2.611111 -1.221240 -1.559490 17 1 0 1.517746 -2.509136 0.278074 18 1 0 -0.171361 -1.143190 1.500859 19 1 0 -0.171797 1.140125 1.503623 20 1 0 1.515424 2.509065 0.282047 21 1 0 2.609764 1.225085 -1.557690 22 1 0 1.370026 -1.138840 2.374292 23 1 0 1.370129 1.134812 2.376110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344439 0.000000 3 C 2.290314 2.290319 0.000000 4 O 1.406635 2.261374 1.457139 0.000000 5 H 1.068209 2.244699 3.261915 2.069147 0.000000 6 H 2.244700 1.068209 3.261922 3.322931 2.899057 7 H 3.030860 3.030858 1.096789 2.084140 3.936863 8 O 2.261370 1.406637 1.457141 2.331960 3.322929 9 H 2.964964 2.964976 1.098210 2.083495 3.868624 10 C 3.449392 3.151661 4.796769 4.439490 3.554230 11 C 3.588701 3.009898 4.257785 4.287698 4.041850 12 C 3.525423 3.217714 3.574893 3.714678 4.099975 13 C 3.217816 3.525252 3.574773 3.193872 3.512477 14 C 3.009188 3.587945 4.257002 3.428531 2.845678 15 C 3.151221 3.448914 4.796348 4.036953 2.896978 16 H 4.095181 3.671725 5.601087 5.251755 4.108505 17 H 4.304690 3.432652 4.714146 5.005616 4.869512 18 H 3.328075 2.829365 2.770427 3.303991 4.137676 19 H 2.830070 3.328375 2.770460 2.364954 3.241114 20 H 3.431367 4.303529 4.712788 3.652751 3.025854 21 H 3.670901 4.094441 5.600382 4.676441 3.127670 22 H 4.625973 4.282718 4.439744 4.703075 5.183577 23 H 4.282876 4.625867 4.439968 4.100986 4.503065 6 7 8 9 10 6 H 0.000000 7 H 3.936845 0.000000 8 O 2.069151 2.084145 0.000000 9 H 3.868659 1.862881 2.083493 0.000000 10 C 2.897295 4.946159 4.037377 5.783478 0.000000 11 C 2.846151 4.212945 3.429286 5.274332 1.341967 12 C 3.512150 3.195221 3.193764 4.651819 2.503389 13 C 4.099674 3.195041 3.714416 4.651727 2.919195 14 C 4.041128 4.212221 4.286928 5.273550 2.439766 15 C 3.553727 4.945795 4.439064 5.783041 1.461637 16 H 3.128495 5.863111 4.677227 6.514527 1.087280 17 H 3.026960 4.673032 3.654203 5.645217 2.128699 18 H 3.240134 2.347783 2.364370 3.783891 3.220597 19 H 4.137857 2.347436 3.303953 3.783965 3.702996 20 H 4.868495 4.671789 5.004408 5.643806 3.444729 21 H 4.107805 5.862520 5.251104 6.513763 2.181243 22 H 4.502779 3.862693 4.100636 5.485141 3.212300 23 H 5.183246 3.862942 4.703034 5.485419 3.693150 11 12 13 14 15 11 C 0.000000 12 C 1.499456 0.000000 13 C 2.574886 1.542645 0.000000 14 C 2.840374 2.574895 1.499459 0.000000 15 C 2.439771 2.919209 2.503388 1.341967 0.000000 16 H 2.129916 3.501735 4.004485 3.388955 2.181242 17 H 1.089188 2.190503 3.541131 3.929365 3.444729 18 H 2.125854 1.113227 2.182120 3.317148 3.702545 19 H 3.317545 2.182102 1.113217 2.125881 3.220872 20 H 3.929363 3.541132 2.190505 1.089189 2.128703 21 H 3.388958 4.004500 3.501735 2.129918 1.087279 22 H 2.128968 1.110107 2.177099 3.315395 3.693643 23 H 3.314975 2.177109 1.110113 2.128933 3.212005 16 17 18 19 20 16 H 0.000000 17 H 2.496149 0.000000 18 H 4.136904 2.492808 0.000000 19 H 4.764797 4.204002 2.283317 0.000000 20 H 4.301973 5.018203 4.203536 2.492580 0.000000 21 H 2.446326 4.301969 4.764253 4.137141 2.496161 22 H 4.125739 2.508718 1.771660 2.885995 4.207831 23 H 4.751838 4.207363 2.886442 1.771665 2.508941 21 22 23 21 H 0.000000 22 H 4.752429 0.000000 23 H 4.125485 2.273653 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): 1.7864162 0.9018604 0.8602260 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 370.6676265161 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000347 0.000000 0.000136 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555429649370E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.94D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.84D-08 Max=8.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.64D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001885068 0.000001103 -0.000896997 2 6 -0.001884852 -0.000000499 -0.000896838 3 6 -0.000913469 -0.000000374 -0.000019127 4 8 -0.001779527 -0.000007230 -0.000598890 5 1 -0.000177468 -0.000000296 -0.000092348 6 1 -0.000177527 0.000000380 -0.000092387 7 1 -0.000014484 0.000000064 -0.000022847 8 8 -0.001777199 0.000007219 -0.000596963 9 1 -0.000084495 -0.000000154 0.000062356 10 6 0.000843153 -0.000018145 0.000248853 11 6 0.001892946 -0.000012212 0.000793914 12 6 0.001188941 -0.000010262 0.000404527 13 6 0.001189781 0.000010414 0.000405294 14 6 0.001895454 0.000012122 0.000795236 15 6 0.000844455 0.000017877 0.000249819 16 1 0.000050121 0.000001018 0.000009201 17 1 0.000244241 0.000021018 0.000114768 18 1 0.000105784 0.000014084 -0.000051696 19 1 0.000105856 -0.000013810 -0.000051681 20 1 0.000244673 -0.000021097 0.000114921 21 1 0.000050339 -0.000001034 0.000009331 22 1 0.000019143 -0.000001867 0.000055699 23 1 0.000019203 0.000001681 0.000055855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895454 RMS 0.000659538 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 = 0.000000126 at pt 45 Maximum DWI gradient std dev = 0.005176214 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.80408 # 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 -1.011628 0.673096 -1.168973 2 6 0 -1.011359 -0.671328 -1.170085 3 6 0 -2.476563 -0.000748 0.457570 4 8 0 -1.862775 1.165860 -0.163398 5 1 0 -0.521256 1.450889 -1.712706 6 1 0 -0.520641 -1.448026 -1.715071 7 1 0 -2.223845 -0.001591 1.524859 8 8 0 -1.862342 -1.166089 -0.165349 9 1 0 -3.547377 -0.000746 0.213822 10 6 0 2.129296 -0.729800 -0.719866 11 6 0 1.553845 -1.420277 0.276492 12 6 0 0.886108 -0.772578 1.452421 13 6 0 0.885797 0.770061 1.453865 14 6 0 1.552622 1.420241 0.278785 15 6 0 2.128587 0.731872 -0.718735 16 1 0 2.616483 -1.221202 -1.558539 17 1 0 1.537922 -2.509269 0.287415 18 1 0 -0.163134 -1.142303 1.497007 19 1 0 -0.163563 1.139261 1.499775 20 1 0 1.535634 2.509199 0.291405 21 1 0 2.615153 1.225046 -1.556728 22 1 0 1.373195 -1.139287 2.379950 23 1 0 1.373306 1.135241 2.381782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344425 0.000000 3 C 2.290358 2.290363 0.000000 4 O 1.406573 2.261325 1.457158 0.000000 5 H 1.068210 2.244648 3.261989 2.069123 0.000000 6 H 2.244649 1.068210 3.261995 3.322862 2.898916 7 H 3.030083 3.030082 1.096801 2.084112 3.935776 8 O 2.261322 1.406576 1.457160 2.331950 3.322860 9 H 2.965840 2.965850 1.098206 2.083542 3.869904 10 C 3.469181 3.173300 4.809553 4.454191 3.573033 11 C 3.612926 3.038714 4.276919 4.307540 4.062825 12 C 3.544443 3.238545 3.590683 3.731591 4.116127 13 C 3.238658 3.544280 3.590573 3.213541 3.531359 14 C 3.038027 3.612186 4.276156 3.453285 2.875403 15 C 3.172872 3.468710 4.809140 4.053112 2.920039 16 H 4.111364 3.689783 5.611891 5.263862 4.124227 17 H 4.329979 3.464270 4.736847 5.027380 4.891171 18 H 3.335125 2.838078 2.781282 3.312603 4.141878 19 H 2.838792 3.335438 2.781327 2.377851 3.247320 20 H 3.463022 4.328843 4.735522 3.682471 3.060601 21 H 3.688976 4.110635 5.611197 4.690065 3.148396 22 H 4.644025 4.302073 4.451118 4.717396 5.200749 23 H 4.302250 4.643930 4.451354 4.117172 4.522591 6 7 8 9 10 6 H 0.000000 7 H 3.935762 0.000000 8 O 2.069127 2.084117 0.000000 9 H 3.869933 1.862943 2.083540 0.000000 10 C 2.920351 4.951658 4.053518 5.798958 0.000000 11 C 2.875863 4.223983 3.454007 5.295419 1.341876 12 C 3.531031 3.204915 3.213410 4.667509 2.503233 13 C 4.115840 3.204741 3.731327 4.667428 2.919072 14 C 4.062123 4.223271 4.306778 5.294660 2.439781 15 C 3.572541 4.951297 4.453763 5.798531 1.461673 16 H 3.149207 5.867161 4.690830 6.528702 1.087290 17 H 3.061678 4.687282 3.683873 5.670836 2.128579 18 H 3.246340 2.355531 2.377246 3.795104 3.215574 19 H 4.142077 2.355193 3.312571 3.795193 3.698297 20 H 4.890178 4.686060 5.026192 5.669466 3.444737 21 H 4.123541 5.866577 5.263214 6.527954 2.181242 22 H 4.522293 3.868363 4.116790 5.495491 3.216866 23 H 5.200434 3.868618 4.717352 5.495784 3.697313 11 12 13 14 15 11 C 0.000000 12 C 1.499399 0.000000 13 C 2.574894 1.542640 0.000000 14 C 2.840520 2.574901 1.499401 0.000000 15 C 2.439785 2.919082 2.503233 1.341876 0.000000 16 H 2.129829 3.501620 4.004371 3.388920 2.181241 17 H 1.089163 2.190479 3.541169 3.929547 3.444738 18 H 2.124840 1.113371 2.181572 3.315798 3.697841 19 H 3.316195 2.181554 1.113361 2.124868 3.215852 20 H 3.929547 3.541172 2.190480 1.089163 2.128583 21 H 3.388924 4.004382 3.501622 2.129831 1.087290 22 H 2.129818 1.109973 2.177338 3.316365 3.697797 23 H 3.315949 2.177349 1.109978 2.129784 3.216576 16 17 18 19 20 16 H 0.000000 17 H 2.495988 0.000000 18 H 4.131448 2.495056 0.000000 19 H 4.759594 4.204360 2.281565 0.000000 20 H 4.301909 5.018470 4.203897 2.494827 0.000000 21 H 2.446249 4.301906 4.759046 4.131687 2.495998 22 H 4.130880 2.506529 1.771978 2.885847 4.207120 23 H 4.756516 4.206653 2.886292 1.771982 2.506749 21 22 23 21 H 0.000000 22 H 4.757096 0.000000 23 H 4.130631 2.274529 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): 1.7834548 0.8933059 0.8531053 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 370.1027315521 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000391 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559478876332E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=4.05D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.55D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.91D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 -0.001597203 0.000000976 -0.000697277 2 6 -0.001596967 -0.000000572 -0.000697099 3 6 -0.000839708 -0.000000319 -0.000015678 4 8 -0.001656573 -0.000003395 -0.000552914 5 1 -0.000148828 -0.000000124 -0.000071473 6 1 -0.000148846 0.000000182 -0.000071481 7 1 -0.000012426 0.000000055 -0.000023719 8 8 -0.001654731 0.000003404 -0.000551431 9 1 -0.000075145 -0.000000132 0.000059175 10 6 0.000867578 -0.000010481 0.000254894 11 6 0.001552316 -0.000007019 0.000608600 12 6 0.001067596 -0.000006893 0.000336174 13 6 0.001068461 0.000007057 0.000336844 14 6 0.001554364 0.000006958 0.000609647 15 6 0.000868611 0.000010296 0.000255615 16 1 0.000059876 0.000000712 0.000014034 17 1 0.000187233 0.000013773 0.000082894 18 1 0.000093921 0.000010260 -0.000030158 19 1 0.000094000 -0.000010032 -0.000030112 20 1 0.000187575 -0.000013834 0.000083019 21 1 0.000060042 -0.000000726 0.000014128 22 1 0.000034379 -0.000001587 0.000043098 23 1 0.000034472 0.000001439 0.000043221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656573 RMS 0.000574415 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 = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.004111957 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 6.07406 # 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 -1.025160 0.673093 -1.174639 2 6 0 -1.024889 -0.671322 -1.175750 3 6 0 -2.484001 -0.000751 0.457439 4 8 0 -1.873753 1.165872 -0.167020 5 1 0 -0.535791 1.450832 -1.719357 6 1 0 -0.535178 -1.447964 -1.721724 7 1 0 -2.225047 -0.001586 1.523256 8 8 0 -1.873308 -1.166101 -0.168961 9 1 0 -3.556180 -0.000759 0.219841 10 6 0 2.137354 -0.729814 -0.717616 11 6 0 1.566789 -1.420323 0.281425 12 6 0 0.895383 -0.772577 1.455175 13 6 0 0.895080 0.770063 1.456625 14 6 0 1.565583 1.420286 0.283726 15 6 0 2.136654 0.731884 -0.716480 16 1 0 2.623533 -1.221169 -1.556916 17 1 0 1.555875 -2.509323 0.295156 18 1 0 -0.154467 -1.141505 1.494374 19 1 0 -0.154886 1.138486 1.497150 20 1 0 1.553618 2.509253 0.299160 21 1 0 2.622218 1.225011 -1.555096 22 1 0 1.377858 -1.139648 2.384850 23 1 0 1.377982 1.135586 2.386695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290406 2.290410 0.000000 4 O 1.406498 2.261280 1.457175 0.000000 5 H 1.068212 2.244608 3.262063 2.069080 0.000000 6 H 2.244609 1.068212 3.262068 3.322804 2.898796 7 H 3.028788 3.028788 1.096824 2.084082 3.934163 8 O 2.261277 1.406500 1.457177 2.331973 3.322802 9 H 2.967274 2.967282 1.098190 2.083567 3.871738 10 C 3.489773 3.195793 4.823817 4.470544 3.592271 11 C 3.636030 3.066130 4.295936 4.327451 4.082585 12 C 3.562916 3.258752 3.607136 3.749295 4.131520 13 C 3.258876 3.562761 3.607037 3.234088 3.549324 14 C 3.065465 3.635305 4.295190 3.478064 2.903282 15 C 3.195377 3.489308 4.823411 4.071071 2.943571 16 H 4.128841 3.709259 5.624407 5.277817 4.140930 17 H 4.353138 3.493158 4.758137 5.048070 4.910820 18 H 3.342829 2.847502 2.793436 3.322674 4.146527 19 H 2.848231 3.343158 2.793499 2.392637 3.254007 20 H 3.491943 4.352025 4.756842 3.710643 3.091973 21 H 3.708467 4.128120 5.623723 4.705742 3.170331 22 H 4.661597 4.320925 4.463850 4.732910 5.217006 23 H 4.321121 4.661514 4.464101 4.134750 4.541097 6 7 8 9 10 6 H 0.000000 7 H 3.934153 0.000000 8 O 2.069085 2.084086 0.000000 9 H 3.871761 1.863010 2.083566 0.000000 10 C 2.943876 4.958061 4.071459 5.816071 0.000000 11 C 2.903728 4.234735 3.478756 5.316368 1.341801 12 C 3.548991 3.214988 3.233934 4.683820 2.503066 13 C 4.131245 3.214821 3.749031 4.683750 2.918938 14 C 4.081897 4.234033 4.326696 5.315629 2.439782 15 C 3.591788 4.957704 4.470114 5.815653 1.461699 16 H 3.171128 5.872271 4.706488 6.544854 1.087302 17 H 3.093023 4.700249 3.712000 5.694881 2.128492 18 H 3.253021 2.363801 2.392009 3.807544 3.211671 19 H 4.146745 2.363475 3.322653 3.807650 3.694604 20 H 4.909848 4.699047 5.046899 5.693549 3.444725 21 H 4.140255 5.871692 5.277172 6.544121 2.181240 22 H 4.540784 3.875365 4.134336 5.507183 3.220263 23 H 5.216705 3.875630 4.732866 5.507494 3.700419 11 12 13 14 15 11 C 0.000000 12 C 1.499350 0.000000 13 C 2.574894 1.542640 0.000000 14 C 2.840611 2.574900 1.499353 0.000000 15 C 2.439786 2.918945 2.503068 1.341801 0.000000 16 H 2.129758 3.501490 4.004246 3.388880 2.181239 17 H 1.089141 2.190475 3.541191 3.929638 3.444726 18 H 2.124078 1.113476 2.181070 3.314667 3.694143 19 H 3.315066 2.181053 1.113466 2.124105 3.211952 20 H 3.929638 3.541194 2.190475 1.089142 2.128496 21 H 3.388884 4.004254 3.501492 2.129759 1.087301 22 H 2.130463 1.109874 2.177538 3.317111 3.700898 23 H 3.316697 2.177548 1.109879 2.130429 3.219976 16 17 18 19 20 16 H 0.000000 17 H 2.495878 0.000000 18 H 4.127226 2.496861 0.000000 19 H 4.755513 4.204522 2.279994 0.000000 20 H 4.301835 5.018578 4.204061 2.496632 0.000000 21 H 2.446182 4.301834 4.754960 4.127469 2.495886 22 H 4.134715 2.504900 1.772278 2.885691 4.206599 23 H 4.760016 4.206131 2.886136 1.772282 2.505117 21 22 23 21 H 0.000000 22 H 4.760590 0.000000 23 H 4.134469 2.275234 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): 1.7810031 0.8846670 0.8457681 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 369.5341140924 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000426 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562972902528E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.03D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.51D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.88D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.52D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.66D-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 -0.001349292 0.000000835 -0.000531394 2 6 -0.001349033 -0.000000589 -0.000531201 3 6 -0.000776287 -0.000000269 -0.000016823 4 8 -0.001521520 -0.000001321 -0.000492674 5 1 -0.000123880 0.000000019 -0.000053908 6 1 -0.000123877 0.000000018 -0.000053901 7 1 -0.000013657 0.000000049 -0.000023751 8 8 -0.001520058 0.000001322 -0.000491516 9 1 -0.000066823 -0.000000111 0.000052976 10 6 0.000868216 -0.000004934 0.000248843 11 6 0.001278106 -0.000005022 0.000461722 12 6 0.000940592 -0.000004430 0.000267387 13 6 0.000941488 0.000004604 0.000267997 14 6 0.001279753 0.000004995 0.000462538 15 6 0.000869008 0.000004812 0.000249354 16 1 0.000066271 0.000000477 0.000017022 17 1 0.000143679 0.000008065 0.000058925 18 1 0.000081990 0.000007240 -0.000016770 19 1 0.000082075 -0.000007043 -0.000016688 20 1 0.000143944 -0.000008107 0.000059026 21 1 0.000066391 -0.000000488 0.000017087 22 1 0.000041392 -0.000001247 0.000032826 23 1 0.000041521 0.000001124 0.000032924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521520 RMS 0.000500522 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003332972 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 6.34406 # 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 -1.038366 0.673092 -1.179566 2 6 0 -1.038092 -0.671319 -1.180675 3 6 0 -2.491971 -0.000753 0.457246 4 8 0 -1.885326 1.165895 -0.170701 5 1 0 -0.549750 1.450783 -1.725034 6 1 0 -0.549136 -1.447912 -1.727401 7 1 0 -2.226736 -0.001582 1.521546 8 8 0 -1.884870 -1.166124 -0.172634 9 1 0 -3.565478 -0.000773 0.225851 10 6 0 2.146530 -0.729823 -0.715067 11 6 0 1.579174 -1.420355 0.285700 12 6 0 0.904741 -0.772578 1.457646 13 6 0 0.904448 0.770066 1.459102 14 6 0 1.577983 1.420319 0.288009 15 6 0 2.145837 0.731893 -0.713927 16 1 0 2.632245 -1.221141 -1.554674 17 1 0 1.571900 -2.509341 0.301458 18 1 0 -0.145583 -1.140802 1.492550 19 1 0 -0.145991 1.137806 1.495339 20 1 0 1.569672 2.509271 0.305475 21 1 0 2.630942 1.224982 -1.552847 22 1 0 1.383557 -1.139928 2.389019 23 1 0 1.383700 1.135849 2.390874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344412 0.000000 3 C 2.290456 2.290460 0.000000 4 O 1.406415 2.261240 1.457190 0.000000 5 H 1.068216 2.244576 3.262135 2.069027 0.000000 6 H 2.244577 1.068216 3.262140 3.322755 2.898696 7 H 3.027113 3.027114 1.096852 2.084049 3.932166 8 O 2.261238 1.406418 1.457192 2.332019 3.322754 9 H 2.969106 2.969112 1.098163 2.083574 3.873962 10 C 3.511053 3.219011 4.839582 4.488423 3.611786 11 C 3.658010 3.092149 4.314964 4.347384 4.101073 12 C 3.580574 3.278046 3.624109 3.767448 4.145881 13 C 3.278185 3.580429 3.624022 3.255115 3.566061 14 C 3.091505 3.657298 4.314234 3.502807 2.929252 15 C 3.218606 3.510592 4.839181 4.090687 2.967377 16 H 4.147554 3.730087 5.638683 5.293558 4.158520 17 H 4.374335 3.519532 4.778319 5.067811 4.928555 18 H 3.350742 2.857117 2.806617 3.333760 4.151206 19 H 2.857867 3.351093 2.806702 2.408685 3.260640 20 H 3.518347 4.373240 4.777050 3.737435 3.120146 21 H 3.729308 4.146840 5.638008 4.723398 3.193342 22 H 4.678413 4.338974 4.477631 4.749166 5.232102 23 H 4.339192 4.678343 4.477902 4.153203 4.558301 6 7 8 9 10 6 H 0.000000 7 H 3.932158 0.000000 8 O 2.069031 2.084053 0.000000 9 H 3.873981 1.863077 2.083573 0.000000 10 C 2.967673 4.965705 4.091061 5.834713 0.000000 11 C 2.929682 4.245607 3.503470 5.337250 1.341739 12 C 3.565719 3.225626 3.254938 4.700624 2.502908 13 C 4.145616 3.225469 3.767186 4.700568 2.918809 14 C 4.100397 4.244915 4.346635 5.336531 2.439778 15 C 3.611309 4.965351 4.487991 5.834304 1.461716 16 H 3.194126 5.878788 4.724128 6.562876 1.087314 17 H 3.121169 4.712442 3.738751 5.717630 2.128429 18 H 3.259640 2.372732 2.408028 3.820978 3.208779 19 H 4.151447 2.372423 3.333756 3.821107 3.691826 20 H 4.927599 4.711256 5.066654 5.716331 3.444707 21 H 4.157851 5.878212 5.292913 6.562154 2.181237 22 H 4.557968 3.883627 4.152755 5.519957 3.222680 23 H 5.231813 3.883906 4.749127 5.520290 3.702636 11 12 13 14 15 11 C 0.000000 12 C 1.499310 0.000000 13 C 2.574893 1.542644 0.000000 14 C 2.840675 2.574898 1.499313 0.000000 15 C 2.439781 2.918815 2.502910 1.341739 0.000000 16 H 2.129700 3.501364 4.004127 3.388843 2.181236 17 H 1.089124 2.190483 3.541206 3.929688 3.444707 18 H 2.123540 1.113548 2.180619 3.313750 3.691359 19 H 3.314152 2.180602 1.113538 2.123569 3.209064 20 H 3.929688 3.541210 2.190483 1.089125 2.128431 21 H 3.388847 4.004133 3.501366 2.129701 1.087314 22 H 2.130929 1.109805 2.177697 3.317666 3.703114 23 H 3.317250 2.177708 1.109810 2.130895 3.222394 16 17 18 19 20 16 H 0.000000 17 H 2.495800 0.000000 18 H 4.124119 2.498270 0.000000 19 H 4.752452 4.204543 2.278609 0.000000 20 H 4.301766 5.018615 4.204079 2.498038 0.000000 21 H 2.446124 4.301766 4.751891 4.124365 2.495806 22 H 4.137455 2.503733 1.772549 2.885524 4.206239 23 H 4.762522 4.205769 2.885971 1.772552 2.503950 21 22 23 21 H 0.000000 22 H 4.763095 0.000000 23 H 4.137208 2.275777 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): 1.7791053 0.8760055 0.8382631 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 368.9661348512 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000451 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565995420307E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.48D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.56D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137051 0.000000740 -0.000394483 2 6 -0.001136804 -0.000000620 -0.000394295 3 6 -0.000722318 -0.000000221 -0.000022011 4 8 -0.001380404 -0.000000431 -0.000424722 5 1 -0.000102493 0.000000125 -0.000039347 6 1 -0.000102475 -0.000000103 -0.000039331 7 1 -0.000017223 0.000000042 -0.000022689 8 8 -0.001379227 0.000000411 -0.000423797 9 1 -0.000060008 -0.000000091 0.000044550 10 6 0.000848575 -0.000001480 0.000234723 11 6 0.001061168 -0.000004262 0.000347225 12 6 0.000813771 -0.000002839 0.000200626 13 6 0.000814700 0.000003022 0.000201212 14 6 0.001062463 0.000004269 0.000347841 15 6 0.000849153 0.000001406 0.000235066 16 1 0.000069637 0.000000316 0.000018627 17 1 0.000111434 0.000004228 0.000041454 18 1 0.000070616 0.000005008 -0.000009891 19 1 0.000070705 -0.000004830 -0.000009776 20 1 0.000111632 -0.000004254 0.000041531 21 1 0.000069714 -0.000000326 0.000018666 22 1 0.000042136 -0.000000894 0.000024370 23 1 0.000042300 0.000000785 0.000024452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380404 RMS 0.000436143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 45 Maximum DWI gradient std dev = 0.002973381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.61407 # 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 -1.051195 0.673092 -1.183711 2 6 0 -1.050918 -0.671318 -1.184817 3 6 0 -2.500549 -0.000756 0.456934 4 8 0 -1.897366 1.165923 -0.174315 5 1 0 -0.563054 1.450743 -1.729671 6 1 0 -0.562438 -1.447870 -1.732036 7 1 0 -2.229323 -0.001578 1.519754 8 8 0 -1.896901 -1.166152 -0.176240 9 1 0 -3.575280 -0.000785 0.231458 10 6 0 2.156752 -0.729830 -0.712292 11 6 0 1.591116 -1.420382 0.289365 12 6 0 0.914001 -0.772580 1.459708 13 6 0 0.913719 0.770070 1.461172 14 6 0 1.589939 1.420345 0.291680 15 6 0 2.156065 0.731898 -0.711149 16 1 0 2.642563 -1.221118 -1.551878 17 1 0 1.586389 -2.509347 0.306533 18 1 0 -0.136699 -1.140186 1.491069 19 1 0 -0.137090 1.137215 1.493877 20 1 0 1.584185 2.509278 0.310559 21 1 0 2.641269 1.224958 -1.550047 22 1 0 1.389795 -1.140137 2.392495 23 1 0 1.389963 1.136042 2.394360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344410 0.000000 3 C 2.290505 2.290509 0.000000 4 O 1.406331 2.261204 1.457204 0.000000 5 H 1.068221 2.244553 3.262204 2.068971 0.000000 6 H 2.244554 1.068221 3.262209 3.322716 2.898614 7 H 3.025208 3.025210 1.096882 2.084016 3.929943 8 O 2.261202 1.406334 1.457206 2.332076 3.322715 9 H 2.971164 2.971170 1.098129 2.083568 3.876398 10 C 3.532895 3.242815 4.856860 4.507679 3.631433 11 C 3.678911 3.116833 4.334182 4.367319 4.118290 12 C 3.597169 3.296160 3.641486 3.785711 4.158966 13 C 3.296315 3.597034 3.641413 3.276235 3.581292 14 C 3.116209 3.678209 4.333466 3.527489 2.953331 15 C 3.242420 3.532438 4.856465 4.111797 2.991276 16 H 4.167424 3.752175 5.654751 5.310989 4.176893 17 H 4.393813 3.543708 4.797782 5.086784 4.944547 18 H 3.358382 2.866357 2.820554 3.345384 4.155462 19 H 2.867137 3.358760 2.820667 2.425337 3.266651 20 H 3.542549 4.392734 4.796535 3.763098 3.145421 21 H 3.751406 4.166713 5.654081 4.742924 3.217286 22 H 4.694196 4.355920 4.492144 4.765696 5.245811 23 H 4.356163 4.694140 4.492439 4.171991 4.573941 6 7 8 9 10 6 H 0.000000 7 H 3.929937 0.000000 8 O 2.068975 2.084019 0.000000 9 H 3.876414 1.863145 2.083568 0.000000 10 C 2.991564 4.974941 4.112157 5.854773 0.000000 11 C 2.953746 4.257066 3.528127 5.358195 1.341687 12 C 3.580939 3.237056 3.276033 4.717829 2.502767 13 C 4.158711 3.236910 3.785454 4.717789 2.918694 14 C 4.117623 4.256383 4.366574 5.357493 2.439772 15 C 3.630959 4.974590 4.507245 5.854370 1.461728 16 H 3.218059 5.887060 4.743642 6.582634 1.087327 17 H 3.146419 4.724454 3.764379 5.739455 2.128380 18 H 3.265629 2.382505 2.424646 3.835192 3.206729 19 H 4.155731 2.382217 3.345404 3.835348 3.689817 20 H 4.943603 4.723282 5.085639 5.738184 3.444688 21 H 4.176226 5.886487 5.310342 6.581921 2.181234 22 H 4.573585 3.893072 4.171505 5.533550 3.224327 23 H 5.245533 3.893371 4.765664 5.533910 3.704150 11 12 13 14 15 11 C 0.000000 12 C 1.499278 0.000000 13 C 2.574893 1.542651 0.000000 14 C 2.840728 2.574898 1.499280 0.000000 15 C 2.439775 2.918698 2.502770 1.341687 0.000000 16 H 2.129653 3.501252 4.004023 3.388813 2.181233 17 H 1.089111 2.190498 3.541222 3.929722 3.444689 18 H 2.123193 1.113592 2.180218 3.313025 3.689340 19 H 3.313434 2.180201 1.113582 2.123222 3.207021 20 H 3.929723 3.541226 2.190497 1.089112 2.128383 21 H 3.388816 4.004027 3.501255 2.129654 1.087327 22 H 2.131250 1.109762 2.177821 3.318065 3.704632 23 H 3.317645 2.177832 1.109767 2.131215 3.224039 16 17 18 19 20 16 H 0.000000 17 H 2.495743 0.000000 18 H 4.121938 2.499352 0.000000 19 H 4.750245 4.204472 2.277403 0.000000 20 H 4.301708 5.018627 4.204002 2.499117 0.000000 21 H 2.446077 4.301708 4.749673 4.122190 2.495748 22 H 4.139332 2.502923 1.772781 2.885347 4.206005 23 H 4.764242 4.205528 2.885800 1.772783 2.503143 21 22 23 21 H 0.000000 22 H 4.764819 0.000000 23 H 4.139084 2.276180 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): 1.7778043 0.8673734 0.8306336 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 368.4027385620 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000464 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568615148198E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.44D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.83D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.19D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.60D-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 -0.000955982 0.000000715 -0.000281991 2 6 -0.000955751 -0.000000691 -0.000281814 3 6 -0.000676147 -0.000000179 -0.000030016 4 8 -0.001238974 -0.000000156 -0.000354793 5 1 -0.000084344 0.000000186 -0.000027384 6 1 -0.000084319 -0.000000177 -0.000027363 7 1 -0.000022094 0.000000036 -0.000020492 8 8 -0.001238014 0.000000113 -0.000354037 9 1 -0.000054863 -0.000000074 0.000034844 10 6 0.000813690 0.000000254 0.000215956 11 6 0.000890825 -0.000003699 0.000258774 12 6 0.000692015 -0.000001938 0.000138057 13 6 0.000692980 0.000002122 0.000138641 14 6 0.000891807 0.000003732 0.000259220 15 6 0.000814076 -0.000000296 0.000216152 16 1 0.000070518 0.000000232 0.000019283 17 1 0.000088060 0.000001996 0.000029008 18 1 0.000060103 0.000003456 -0.000007723 19 1 0.000060194 -0.000003287 -0.000007576 20 1 0.000088202 -0.000002007 0.000029062 21 1 0.000070560 -0.000000240 0.000019302 22 1 0.000038632 -0.000000558 0.000017411 23 1 0.000038826 0.000000457 0.000017480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238974 RMS 0.000379964 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002849378 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 6.88409 # 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 -1.063606 0.673092 -1.187033 2 6 0 -1.063326 -0.671318 -1.188137 3 6 0 -2.509816 -0.000758 0.456447 4 8 0 -1.909755 1.165951 -0.177744 5 1 0 -0.575644 1.450710 -1.733213 6 1 0 -0.575024 -1.447837 -1.735576 7 1 0 -2.233211 -0.001574 1.517909 8 8 0 -1.909281 -1.166181 -0.179662 9 1 0 -3.585608 -0.000797 0.236279 10 6 0 2.167944 -0.729834 -0.709359 11 6 0 1.602740 -1.420405 0.292470 12 6 0 0.922995 -0.772582 1.461243 13 6 0 0.922728 0.770075 1.462716 14 6 0 1.601575 1.420369 0.294791 15 6 0 2.167261 0.731902 -0.708214 16 1 0 2.654418 -1.221099 -1.548594 17 1 0 1.599743 -2.509352 0.310593 18 1 0 -0.128008 -1.139648 1.489465 19 1 0 -0.128380 1.136704 1.492299 20 1 0 1.597559 2.509283 0.314627 21 1 0 2.653128 1.224938 -1.546761 22 1 0 1.396086 -1.140291 2.395316 23 1 0 1.396288 1.136177 2.397188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344410 0.000000 3 C 2.290551 2.290554 0.000000 4 O 1.406251 2.261171 1.457218 0.000000 5 H 1.068228 2.244537 3.262268 2.068919 0.000000 6 H 2.244538 1.068228 3.262273 3.322685 2.898548 7 H 3.023220 3.023222 1.096911 2.083982 3.927653 8 O 2.261169 1.406254 1.457219 2.332133 3.322684 9 H 2.973288 2.973293 1.098091 2.083555 3.878874 10 C 3.555178 3.267072 4.875664 4.528162 3.651072 11 C 3.698791 3.140260 4.353780 4.387249 4.134253 12 C 3.612468 3.312845 3.659170 3.803770 4.170552 13 C 3.313018 3.612345 3.659114 3.297087 3.594766 14 C 3.139652 3.698097 4.353076 3.552106 2.975568 15 C 3.266684 3.554721 4.875272 4.134230 3.015102 16 H 4.188363 3.775421 5.672630 5.330001 4.195944 17 H 4.411831 3.566019 4.816927 5.105184 4.958986 18 H 3.365265 2.874665 2.834996 3.357082 4.158845 19 H 2.875483 3.365680 2.835145 2.441965 3.271479 20 H 3.564881 4.410763 4.815698 3.787904 3.168128 21 H 3.774659 4.187651 5.671963 4.764198 3.242022 22 H 4.708680 4.371473 4.507086 4.782047 5.257924 23 H 4.371746 4.708640 4.507410 4.190594 4.587773 6 7 8 9 10 6 H 0.000000 7 H 3.927649 0.000000 8 O 2.068922 2.083984 0.000000 9 H 3.878886 1.863211 2.083555 0.000000 10 C 3.015382 4.986106 4.134579 5.876146 0.000000 11 C 2.975967 4.269578 3.552721 5.379349 1.341643 12 C 3.594397 3.249508 3.296859 4.735367 2.502647 13 C 4.170307 3.249375 3.803520 4.735344 2.918596 14 C 4.133592 4.268902 4.386508 5.378662 2.439767 15 C 3.650598 4.985756 4.527723 5.875749 1.461736 16 H 3.242787 5.897423 4.764906 6.604001 1.087342 17 H 3.169106 4.736887 3.789156 5.760750 2.128342 18 H 3.270427 2.393304 2.441233 3.849994 3.205335 19 H 4.159149 2.393041 3.357132 3.850184 3.688410 20 H 4.958049 4.735725 5.104045 5.759502 3.444672 21 H 4.195276 5.896850 5.329351 6.603294 2.181232 22 H 4.587388 3.903629 4.190064 5.547717 3.225407 23 H 5.257655 3.903956 4.782028 5.548110 3.705143 11 12 13 14 15 11 C 0.000000 12 C 1.499252 0.000000 13 C 2.574896 1.542658 0.000000 14 C 2.840775 2.574901 1.499254 0.000000 15 C 2.439770 2.918598 2.502650 1.341643 0.000000 16 H 2.129616 3.501158 4.003936 3.388790 2.181232 17 H 1.089102 2.190514 3.541239 3.929753 3.444673 18 H 2.122995 1.113617 2.179863 3.312460 3.687920 19 H 3.312879 2.179846 1.113607 2.123025 3.205635 20 H 3.929753 3.541243 2.190514 1.089102 2.128344 21 H 3.388793 4.003939 3.501161 2.129617 1.087341 22 H 2.131462 1.109737 2.177914 3.318344 3.705633 23 H 3.317916 2.177925 1.109743 2.131427 3.225114 16 17 18 19 20 16 H 0.000000 17 H 2.495698 0.000000 18 H 4.120477 2.500190 0.000000 19 H 4.748708 4.204350 2.276354 0.000000 20 H 4.301661 5.018637 4.203870 2.499950 0.000000 21 H 2.446038 4.301662 4.748121 4.120735 2.495703 22 H 4.140574 2.502373 1.772972 2.885159 4.205859 23 H 4.765378 4.205371 2.885623 1.772974 2.502597 21 22 23 21 H 0.000000 22 H 4.765965 0.000000 23 H 4.140320 2.276468 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): 1.7771424 0.8588152 0.8229182 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 367.8474794644 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000466 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.570889594050E-01 A.U. after 9 cycles NFock= 8 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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.51D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 -0.000801700 0.000000748 -0.000189830 2 6 -0.000801518 -0.000000795 -0.000189689 3 6 -0.000635680 -0.000000143 -0.000039259 4 8 -0.001102221 -0.000000089 -0.000287433 5 1 -0.000069032 0.000000201 -0.000017592 6 1 -0.000069003 -0.000000201 -0.000017568 7 1 -0.000027321 0.000000032 -0.000017378 8 8 -0.001101426 0.000000029 -0.000286799 9 1 -0.000051208 -0.000000060 0.000024820 10 6 0.000768951 0.000000757 0.000195228 11 6 0.000756515 -0.000002902 0.000190516 12 6 0.000578901 -0.000001511 0.000081290 13 6 0.000579904 0.000001693 0.000081888 14 6 0.000757209 0.000002959 0.000190808 15 6 0.000769169 -0.000000777 0.000195311 16 1 0.000069542 0.000000220 0.000019375 17 1 0.000071213 0.000000871 0.000020241 18 1 0.000050602 0.000002441 -0.000008584 19 1 0.000050693 -0.000002272 -0.000008408 20 1 0.000071303 -0.000000874 0.000020270 21 1 0.000069551 -0.000000227 0.000019370 22 1 0.000032666 -0.000000271 0.000011679 23 1 0.000032888 0.000000172 0.000011744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102221 RMS 0.000331040 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 = 0.000000068 at pt 45 Maximum DWI gradient std dev = 0.002693628 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 7.15411 # 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 -1.075551 0.673092 -1.189490 2 6 0 -1.075268 -0.671319 -1.190591 3 6 0 -2.519840 -0.000760 0.455736 4 8 0 -1.922383 1.165977 -0.180888 5 1 0 -0.587455 1.450683 -1.735607 6 1 0 -0.586831 -1.447811 -1.737966 7 1 0 -2.238746 -0.001570 1.516045 8 8 0 -1.921899 -1.166207 -0.182799 9 1 0 -3.596487 -0.000807 0.239982 10 6 0 2.180032 -0.729837 -0.706326 11 6 0 1.614150 -1.420425 0.295060 12 6 0 0.931574 -0.772584 1.462145 13 6 0 0.931323 0.770080 1.463627 14 6 0 1.612994 1.420391 0.297385 15 6 0 2.179350 0.731905 -0.705180 16 1 0 2.667739 -1.221083 -1.544873 17 1 0 1.612313 -2.509357 0.313823 18 1 0 -0.119686 -1.139175 1.487315 19 1 0 -0.120035 1.136261 1.490185 20 1 0 1.610142 2.509289 0.317861 21 1 0 2.666448 1.224921 -1.543043 22 1 0 1.401999 -1.140403 2.397506 23 1 0 1.402245 1.136267 2.399385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344411 0.000000 3 C 2.290593 2.290596 0.000000 4 O 1.406178 2.261141 1.457231 0.000000 5 H 1.068237 2.244526 3.262328 2.068874 0.000000 6 H 2.244527 1.068237 3.262332 3.322661 2.898495 7 H 3.021276 3.021279 1.096937 2.083947 3.925435 8 O 2.261139 1.406181 1.457232 2.332185 3.322660 9 H 2.975340 2.975344 1.098052 2.083541 3.881243 10 C 3.577775 3.291643 4.895992 4.549725 3.670568 11 C 3.717687 3.162481 4.373916 4.407160 4.148968 12 C 3.626251 3.327864 3.677069 3.821341 4.180429 13 C 3.328059 3.626143 3.677033 3.317348 3.606245 14 C 3.161886 3.716998 4.373221 3.576641 2.995989 15 C 3.291261 3.577318 4.895602 4.157826 3.038690 16 H 4.210275 3.799718 5.692329 5.350488 4.215567 17 H 4.428605 3.586744 4.836102 5.123171 4.972027 18 H 3.370946 2.881529 2.849717 3.368434 4.160938 19 H 2.882394 3.371407 2.849907 2.458013 3.274611 20 H 3.585620 4.427541 4.834885 3.812082 3.188543 21 H 3.798957 4.209559 5.691660 4.787098 3.267405 22 H 4.721605 4.385354 4.522176 4.797814 5.268233 23 H 4.385662 4.721585 4.522539 4.208544 4.599557 6 7 8 9 10 6 H 0.000000 7 H 3.925434 0.000000 8 O 2.068877 2.083949 0.000000 9 H 3.881253 1.863277 2.083541 0.000000 10 C 3.038964 4.999491 4.158165 5.898742 0.000000 11 C 2.996375 4.283546 3.577236 5.400841 1.341607 12 C 3.605856 3.263173 3.317091 4.753174 2.502546 13 C 4.180195 3.263055 3.821100 4.753171 2.918513 14 C 4.148309 4.282874 4.406420 5.400166 2.439763 15 C 3.670091 4.999141 4.549281 5.898347 1.461742 16 H 3.268167 5.910164 4.787801 6.626863 1.087356 17 H 3.189507 4.750262 3.813311 5.781857 2.128309 18 H 3.273518 2.405284 2.457231 3.865213 3.204422 19 H 4.161285 2.405050 3.368524 3.865444 3.687450 20 H 4.971092 4.749105 5.122036 5.780626 3.444658 21 H 4.214892 5.909588 5.349831 6.626156 2.181232 22 H 4.599139 3.915219 4.207962 5.562234 3.226092 23 H 5.267975 3.915582 4.797812 5.562669 3.705770 11 12 13 14 15 11 C 0.000000 12 C 1.499231 0.000000 13 C 2.574901 1.542665 0.000000 14 C 2.840817 2.574905 1.499233 0.000000 15 C 2.439766 2.918515 2.502549 1.341607 0.000000 16 H 2.129588 3.501082 4.003866 3.388774 2.181231 17 H 1.089095 2.190531 3.541257 3.929782 3.444659 18 H 2.122913 1.113630 2.179550 3.312022 3.686942 19 H 3.312456 2.179532 1.113619 2.122944 3.204732 20 H 3.929783 3.541261 2.190531 1.089095 2.128311 21 H 3.388777 4.003869 3.501086 2.129588 1.087356 22 H 2.131596 1.109726 2.177983 3.318538 3.706275 23 H 3.318096 2.177995 1.109731 2.131560 3.225791 16 17 18 19 20 16 H 0.000000 17 H 2.495661 0.000000 18 H 4.119540 2.500860 0.000000 19 H 4.747667 4.204211 2.275439 0.000000 20 H 4.301624 5.018648 4.203715 2.500612 0.000000 21 H 2.446005 4.301625 4.747058 4.119808 2.495666 22 H 4.141372 2.502000 1.773125 2.884964 4.205770 23 H 4.766104 4.205267 2.885443 1.773127 2.502230 21 22 23 21 H 0.000000 22 H 4.766709 0.000000 23 H 4.141111 2.276670 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): 1.7771616 0.8503720 0.8151541 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 367.3037553039 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000458 0.000000 0.000128 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.572868329984E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670405 0.000000812 -0.000114590 2 6 -0.000670185 -0.000000908 -0.000114413 3 6 -0.000598828 -0.000000104 -0.000048221 4 8 -0.000974003 -0.000000047 -0.000225817 5 1 -0.000056153 0.000000167 -0.000009585 6 1 -0.000056127 -0.000000174 -0.000009564 7 1 -0.000032146 0.000000024 -0.000013785 8 8 -0.000973339 -0.000000031 -0.000225287 9 1 -0.000048578 -0.000000045 0.000015324 10 6 0.000719208 0.000000477 0.000174621 11 6 0.000649002 -0.000001762 0.000137495 12 6 0.000476677 -0.000001423 0.000031279 13 6 0.000477693 0.000001595 0.000031895 14 6 0.000649465 0.000001836 0.000137651 15 6 0.000719250 -0.000000491 0.000174583 16 1 0.000067302 0.000000278 0.000019208 17 1 0.000058898 0.000000405 0.000014043 18 1 0.000042224 0.000001813 -0.000011080 19 1 0.000042306 -0.000001645 -0.000010873 20 1 0.000058952 -0.000000399 0.000014054 21 1 0.000067284 -0.000000283 0.000019185 22 1 0.000025621 -0.000000022 0.000006906 23 1 0.000025877 -0.000000074 0.000006970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974003 RMS 0.000288677 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 = 0.000000057 at pt 45 Maximum DWI gradient std dev = 0.002419622 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 7.42413 # 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 -1.086975 0.673092 -1.191039 2 6 0 -1.086688 -0.671321 -1.192138 3 6 0 -2.530660 -0.000762 0.454769 4 8 0 -1.935149 1.165997 -0.183668 5 1 0 -0.598416 1.450660 -1.736796 6 1 0 -0.597786 -1.447791 -1.739151 7 1 0 -2.246178 -0.001566 1.514198 8 8 0 -1.934657 -1.166229 -0.185571 9 1 0 -3.607925 -0.000816 0.242313 10 6 0 2.192944 -0.729839 -0.703236 11 6 0 1.625411 -1.420444 0.297163 12 6 0 0.939603 -0.772586 1.462319 13 6 0 0.939370 0.770085 1.463813 14 6 0 1.624262 1.420411 0.299490 15 6 0 2.192262 0.731906 -0.702092 16 1 0 2.682461 -1.221070 -1.540757 17 1 0 1.624352 -2.509363 0.316359 18 1 0 -0.111883 -1.138755 1.484275 19 1 0 -0.112205 1.135875 1.487192 20 1 0 1.622188 2.509297 0.320397 21 1 0 2.681163 1.224907 -1.538933 22 1 0 1.407171 -1.140484 2.399077 23 1 0 1.407474 1.136323 2.400961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344413 0.000000 3 C 2.290631 2.290635 0.000000 4 O 1.406113 2.261114 1.457245 0.000000 5 H 1.068248 2.244519 3.262384 2.068839 0.000000 6 H 2.244521 1.068248 3.262388 3.322643 2.898452 7 H 3.019474 3.019477 1.096960 2.083912 3.923397 8 O 2.261113 1.406116 1.457246 2.332226 3.322642 9 H 2.977221 2.977224 1.098015 2.083529 3.883401 10 C 3.600560 3.316389 4.917821 4.572231 3.689785 11 C 3.735596 3.183502 4.394686 4.427015 4.162408 12 C 3.638312 3.340996 3.695077 3.838173 4.188396 13 C 3.341216 3.638220 3.695063 3.336735 3.615504 14 C 3.182918 3.734909 4.393998 3.601051 3.014577 15 C 3.316010 3.600098 4.917431 4.182430 3.061879 16 H 4.233060 3.824950 5.713835 5.372346 4.235650 17 H 4.444273 3.606064 4.855550 5.140851 4.983766 18 H 3.375040 2.886507 2.864505 3.379084 4.161380 19 H 2.887433 3.375557 2.864746 2.473015 3.275606 20 H 3.604948 4.443208 4.854338 3.835776 3.206842 21 H 3.824185 4.232333 5.713161 4.811501 3.293289 22 H 4.732733 4.397303 4.537160 4.812643 5.276538 23 H 4.397650 4.732735 4.537569 4.225437 4.609061 6 7 8 9 10 6 H 0.000000 7 H 3.923397 0.000000 8 O 2.068843 2.083914 0.000000 9 H 3.883410 1.863343 2.083530 0.000000 10 C 3.062148 5.015297 4.182763 5.922468 0.000000 11 C 3.014951 4.299255 3.601631 5.422745 1.341577 12 C 3.615091 3.278165 3.336445 4.771169 2.502463 13 C 4.188175 3.278064 3.837944 4.771190 2.918445 14 C 4.161746 4.298586 4.426273 5.422079 2.439760 15 C 3.689301 5.014945 4.571780 5.922074 1.461746 16 H 3.294053 5.925489 4.812205 6.651114 1.087371 17 H 3.207796 4.764963 3.836990 5.803018 2.128280 18 H 3.274459 2.418534 2.472174 3.880680 3.203848 19 H 4.161780 2.418335 3.379223 3.880960 3.686811 20 H 4.982827 4.763806 5.139712 5.801797 3.444646 21 H 4.234962 5.924907 5.371676 6.650403 2.181233 22 H 4.608603 3.927736 4.224794 5.576887 3.226517 23 H 5.276291 3.928144 4.812664 5.577372 3.706152 11 12 13 14 15 11 C 0.000000 12 C 1.499214 0.000000 13 C 2.574906 1.542672 0.000000 14 C 2.840856 2.574910 1.499216 0.000000 15 C 2.439763 2.918446 2.502466 1.341576 0.000000 16 H 2.129567 3.501023 4.003812 3.388763 2.181232 17 H 1.089089 2.190548 3.541276 3.929810 3.444647 18 H 2.122917 1.113636 2.179271 3.311683 3.686280 19 H 3.312137 2.179253 1.113625 2.122950 3.204173 20 H 3.929811 3.541280 2.190548 1.089089 2.128282 21 H 3.388767 4.003813 3.501026 2.129567 1.087371 22 H 2.131677 1.109723 2.178034 3.318671 3.706678 23 H 3.318210 2.178046 1.109729 2.131639 3.226202 16 17 18 19 20 16 H 0.000000 17 H 2.495631 0.000000 18 H 4.118975 2.501421 0.000000 19 H 4.746981 4.204075 2.274632 0.000000 20 H 4.301594 5.018662 4.203558 2.501163 0.000000 21 H 2.445978 4.301596 4.746344 4.119255 2.495635 22 H 4.141877 2.501741 1.773244 2.884762 4.205716 23 H 4.766554 4.205191 2.885263 1.773246 2.501981 21 22 23 21 H 0.000000 22 H 4.767184 0.000000 23 H 4.141605 2.276808 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): 1.7779012 0.8420863 0.8073810 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 366.7750250703 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000442 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.574595088875E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558811 0.000000885 -0.000053412 2 6 -0.000558628 -0.000001008 -0.000053276 3 6 -0.000563814 -0.000000078 -0.000055717 4 8 -0.000856945 -0.000000015 -0.000171878 5 1 -0.000045366 0.000000081 -0.000003036 6 1 -0.000045341 -0.000000089 -0.000003016 7 1 -0.000036073 0.000000016 -0.000010264 8 8 -0.000856360 -0.000000068 -0.000171394 9 1 -0.000046378 -0.000000031 0.000006998 10 6 0.000667995 -0.000000316 0.000155485 11 6 0.000561281 -0.000000268 0.000095940 12 6 0.000386442 -0.000001593 -0.000011568 13 6 0.000387484 0.000001741 -0.000010929 14 6 0.000561523 0.000000349 0.000095970 15 6 0.000667892 0.000000305 0.000155354 16 1 0.000064250 0.000000402 0.000019015 17 1 0.000049645 0.000000286 0.000009604 18 1 0.000035054 0.000001470 -0.000014202 19 1 0.000035124 -0.000001295 -0.000013970 20 1 0.000049655 -0.000000276 0.000009590 21 1 0.000064211 -0.000000406 0.000018973 22 1 0.000018439 0.000000203 0.000002830 23 1 0.000018722 -0.000000295 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856945 RMS 0.000252298 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 = 0.000000049 at pt 35 Maximum DWI gradient std dev = 0.002190914 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 7.69413 # 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 -1.097811 0.673091 -1.191645 2 6 0 -1.097520 -0.671323 -1.192741 3 6 0 -2.542269 -0.000764 0.453535 4 8 0 -1.947961 1.166012 -0.186026 5 1 0 -0.608447 1.450641 -1.736733 6 1 0 -0.607811 -1.447774 -1.739084 7 1 0 -2.255629 -0.001562 1.512402 8 8 0 -1.947461 -1.166245 -0.187922 9 1 0 -3.619904 -0.000824 0.243130 10 6 0 2.206607 -0.729840 -0.700123 11 6 0 1.636549 -1.420460 0.298796 12 6 0 0.946964 -0.772587 1.461694 13 6 0 0.946754 0.770090 1.463202 14 6 0 1.635402 1.420428 0.301122 15 6 0 2.205921 0.731908 -0.698982 16 1 0 2.698511 -1.221059 -1.536271 17 1 0 1.636019 -2.509370 0.318293 18 1 0 -0.104728 -1.138376 1.480088 19 1 0 -0.105019 1.135536 1.483066 20 1 0 1.633853 2.509305 0.322326 21 1 0 2.697198 1.224894 -1.534458 22 1 0 1.411325 -1.140545 2.400026 23 1 0 1.411698 1.136354 2.401916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344415 0.000000 3 C 2.290667 2.290671 0.000000 4 O 1.406057 2.261090 1.457260 0.000000 5 H 1.068261 2.244516 3.262441 2.068818 0.000000 6 H 2.244518 1.068261 3.262445 3.322630 2.898416 7 H 3.017874 3.017878 1.096978 2.083878 3.921604 8 O 2.261088 1.406060 1.457261 2.332258 3.322629 9 H 2.978874 2.978877 1.097983 2.083524 3.885290 10 C 3.623394 3.341160 4.941083 4.595540 3.708583 11 C 3.752478 3.203283 4.416107 4.446752 4.174518 12 C 3.648465 3.352043 3.713064 3.854055 4.194280 13 C 3.352293 3.648392 3.713075 3.355009 3.622345 14 C 3.202704 3.751788 4.415422 3.625263 3.031274 15 C 3.340781 3.622924 4.940689 4.207886 3.084505 16 H 4.256599 3.850984 5.737092 5.395459 4.256070 17 H 4.458900 3.624069 4.875396 5.158264 4.994241 18 H 3.377245 2.889254 2.879163 3.388754 4.159890 19 H 2.890254 3.377831 2.879462 2.486611 3.274116 20 H 3.622951 4.457827 4.874183 3.859048 3.223104 21 H 3.850208 4.255855 5.736408 4.837277 3.319513 22 H 4.741849 4.407090 4.551795 4.826249 5.282660 23 H 4.407485 4.741880 4.552261 4.240947 4.616078 6 7 8 9 10 6 H 0.000000 7 H 3.921605 0.000000 8 O 2.068821 2.083880 0.000000 9 H 3.885298 1.863410 2.083525 0.000000 10 C 3.084772 5.033607 4.208215 5.947219 0.000000 11 C 3.031641 4.316845 3.625830 5.445067 1.341552 12 C 3.621903 3.294488 3.354683 4.789238 2.502395 13 C 4.194071 3.294408 3.853840 4.789285 2.918389 14 C 4.173851 4.316176 4.446004 5.444406 2.439759 15 C 3.708087 5.033251 4.595078 5.946823 1.461749 16 H 3.320286 5.943490 4.837986 6.676646 1.087387 17 H 3.224059 4.781204 3.860255 5.824360 2.128254 18 H 3.272902 2.433056 2.485699 3.896222 3.203512 19 H 4.160353 2.432895 3.388951 3.896559 3.686401 20 H 4.993290 4.780042 5.157115 5.823142 3.444635 21 H 4.255363 5.942898 5.394772 6.675926 2.181234 22 H 4.615574 3.941029 4.240234 5.591461 3.226774 23 H 5.282424 3.941494 4.826300 5.592007 3.706373 11 12 13 14 15 11 C 0.000000 12 C 1.499200 0.000000 13 C 2.574912 1.542678 0.000000 14 C 2.840890 2.574916 1.499202 0.000000 15 C 2.439761 2.918390 2.502399 1.341551 0.000000 16 H 2.129553 3.500977 4.003770 3.388757 2.181234 17 H 1.089084 2.190565 3.541294 3.929836 3.444636 18 H 2.122986 1.113641 2.179024 3.311419 3.685839 19 H 3.311898 2.179004 1.113630 2.123021 3.203855 20 H 3.929837 3.541298 2.190564 1.089084 2.128255 21 H 3.388761 4.003771 3.500981 2.129554 1.087387 22 H 2.131723 1.109725 2.178071 3.318764 3.706927 23 H 3.318278 2.178084 1.109732 2.131684 3.226442 16 17 18 19 20 16 H 0.000000 17 H 2.495604 0.000000 18 H 4.118666 2.501918 0.000000 19 H 4.746548 4.203956 2.273915 0.000000 20 H 4.301569 5.018677 4.203411 2.501646 0.000000 21 H 2.445955 4.301571 4.745875 4.118963 2.495608 22 H 4.142193 2.501555 1.773332 2.884556 4.205682 23 H 4.766823 4.205128 2.885084 1.773334 2.501808 21 22 23 21 H 0.000000 22 H 4.767487 0.000000 23 H 4.141906 2.276900 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): 1.7793923 0.8340028 0.7996431 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 366.2648240448 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000419 0.000000 0.000062 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.576108699408E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.58D-08 Max=6.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 -0.000464429 0.000000944 -0.000004191 2 6 -0.000464268 -0.000001077 -0.000004069 3 6 -0.000529417 -0.000000054 -0.000061078 4 8 -0.000752340 -0.000000100 -0.000126355 5 1 -0.000036405 -0.000000065 0.000002300 6 1 -0.000036379 0.000000053 0.000002322 7 1 -0.000038870 0.000000015 -0.000007318 8 8 -0.000751824 0.000000026 -0.000125930 9 1 -0.000044051 -0.000000024 0.000000206 10 6 0.000617771 -0.000001460 0.000138736 11 6 0.000488220 0.000001568 0.000063038 12 6 0.000308452 -0.000001982 -0.000047279 13 6 0.000309512 0.000002097 -0.000046611 14 6 0.000488254 -0.000001483 0.000062933 15 6 0.000617532 0.000001439 0.000138527 16 1 0.000060731 0.000000595 0.000018967 17 1 0.000042397 0.000000345 0.000006338 18 1 0.000029153 0.000001327 -0.000017273 19 1 0.000029200 -0.000001145 -0.000017016 20 1 0.000042374 -0.000000334 0.000006305 21 1 0.000060671 -0.000000596 0.000018900 22 1 0.000011703 0.000000430 -0.000000771 23 1 0.000012016 -0.000000520 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752340 RMS 0.000221338 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 = 0.000000041 at pt 39 Maximum DWI gradient std dev = 0.002473337 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 7.96412 # 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 -1.107996 0.673090 -1.191287 2 6 0 -1.107702 -0.671326 -1.192380 3 6 0 -2.554612 -0.000765 0.452046 4 8 0 -1.960734 1.166023 -0.187933 5 1 0 -0.617478 1.450622 -1.735393 6 1 0 -0.616835 -1.447760 -1.737738 7 1 0 -2.267081 -0.001559 1.510687 8 8 0 -1.960225 -1.166256 -0.189822 9 1 0 -3.632367 -0.000830 0.242398 10 6 0 2.220939 -0.729842 -0.697006 11 6 0 1.647548 -1.420474 0.299967 12 6 0 0.953564 -0.772588 1.460224 13 6 0 0.953380 0.770095 1.461748 14 6 0 1.646399 1.420444 0.302290 15 6 0 2.220246 0.731909 -0.695871 16 1 0 2.715806 -1.221050 -1.531431 17 1 0 1.647382 -2.509376 0.319681 18 1 0 -0.098318 -1.138033 1.474598 19 1 0 -0.098572 1.135238 1.477650 20 1 0 1.645204 2.509313 0.323703 21 1 0 2.714470 1.224884 -1.529634 22 1 0 1.414268 -1.140592 2.400345 23 1 0 1.414726 1.136365 2.402240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290703 2.290706 0.000000 4 O 1.406011 2.261068 1.457276 0.000000 5 H 1.068277 2.244515 3.262499 2.068809 0.000000 6 H 2.244516 1.068277 3.262503 3.322623 2.898384 7 H 3.016504 3.016508 1.096994 2.083843 3.920084 8 O 2.261067 1.406014 1.457278 2.332280 3.322622 9 H 2.980280 2.980283 1.097956 2.083527 3.886892 10 C 3.646141 3.365809 4.965658 4.619508 3.726833 11 C 3.768272 3.221759 4.438113 4.466286 4.185239 12 C 3.656573 3.360860 3.730875 3.868820 4.197952 13 C 3.361142 3.656522 3.730915 3.371983 3.626627 14 C 3.221181 3.767574 4.437426 3.649172 3.046014 15 C 3.365426 3.645659 4.965258 4.234035 3.106418 16 H 4.280763 3.877676 5.761995 5.419699 4.276706 17 H 4.472496 3.640775 4.895651 5.175396 5.003449 18 H 3.377360 2.889541 2.893505 3.397245 4.156285 19 H 2.890630 3.378028 2.893872 2.498552 3.269920 20 H 3.639646 4.471405 4.894427 3.881880 3.237349 21 H 3.876881 4.279994 5.761292 4.864274 3.345918 22 H 4.748798 4.414547 4.565861 4.838419 5.286465 23 H 4.414996 4.748861 4.566395 4.254833 4.620456 6 7 8 9 10 6 H 0.000000 7 H 3.920086 0.000000 8 O 2.068813 2.083845 0.000000 9 H 3.886898 1.863482 2.083528 0.000000 10 C 3.106686 5.054367 4.234363 5.972866 0.000000 11 C 3.046378 4.336298 3.649733 5.467742 1.341531 12 C 3.626151 3.312036 3.371616 4.807231 2.502340 13 C 4.197758 3.311980 3.868622 4.807308 2.918345 14 C 4.184560 4.335624 4.465527 5.467081 2.439758 15 C 3.726322 5.054005 4.619032 5.972464 1.461752 16 H 3.346709 5.964126 4.864996 6.703336 1.087403 17 H 3.238315 4.799027 3.883091 5.845898 2.128230 18 H 3.268623 2.448756 2.497556 3.911655 3.203348 19 H 4.156825 2.448638 3.397512 3.912058 3.686161 20 H 5.002478 4.797851 5.174228 5.844671 3.444625 21 H 4.275971 5.963519 5.418987 6.702597 2.181237 22 H 4.619899 3.954898 4.254037 5.605740 3.226921 23 H 5.286243 3.955431 4.838506 5.606360 3.706485 11 12 13 14 15 11 C 0.000000 12 C 1.499188 0.000000 13 C 2.574917 1.542684 0.000000 14 C 2.840919 2.574921 1.499190 0.000000 15 C 2.439760 2.918345 2.502344 1.341531 0.000000 16 H 2.129546 3.500945 4.003739 3.388755 2.181236 17 H 1.089080 2.190582 3.541311 3.929858 3.444626 18 H 2.123106 1.113648 2.178804 3.311215 3.685560 19 H 3.311727 2.178783 1.113636 2.123143 3.203714 20 H 3.929860 3.541316 2.190581 1.089080 2.128231 21 H 3.388758 4.003740 3.500948 2.129546 1.087402 22 H 2.131746 1.109732 2.178097 3.318829 3.707076 23 H 3.318310 2.178111 1.109738 2.131704 3.226567 16 17 18 19 20 16 H 0.000000 17 H 2.495582 0.000000 18 H 4.118543 2.502375 0.000000 19 H 4.746303 4.203862 2.273273 0.000000 20 H 4.301549 5.018691 4.203280 2.502086 0.000000 21 H 2.445935 4.301551 4.745584 4.118859 2.495585 22 H 4.142383 2.501414 1.773396 2.884346 4.205661 23 H 4.766968 4.205069 2.884911 1.773398 2.501684 21 22 23 21 H 0.000000 22 H 4.767676 0.000000 23 H 4.142077 2.276958 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): 1.7816520 0.8261659 0.7919870 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 365.7765366578 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000391 0.000000 0.000025 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577443271079E-01 A.U. after 10 cycles NFock= 9 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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-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=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.44D-08 Max=6.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 -0.000385276 0.000000986 0.000034691 2 6 -0.000385123 -0.000001114 0.000034799 3 6 -0.000495026 -0.000000032 -0.000064147 4 8 -0.000660327 -0.000000403 -0.000089163 5 1 -0.000029067 -0.000000269 0.000006603 6 1 -0.000029044 0.000000257 0.000006622 7 1 -0.000040520 0.000000011 -0.000005277 8 8 -0.000659863 0.000000347 -0.000088782 9 1 -0.000041228 -0.000000018 -0.000004950 10 6 0.000569783 -0.000002871 0.000124755 11 6 0.000426534 0.000003725 0.000036900 12 6 0.000242357 -0.000002561 -0.000076147 13 6 0.000243427 0.000002628 -0.000075450 14 6 0.000426383 -0.000003645 0.000036660 15 6 0.000569411 0.000002836 0.000124470 16 1 0.000056931 0.000000851 0.000019136 17 1 0.000036530 0.000000500 0.000003894 18 1 0.000024505 0.000001317 -0.000019914 19 1 0.000024518 -0.000001125 -0.000019636 20 1 0.000036476 -0.000000487 0.000003839 21 1 0.000056856 -0.000000849 0.000019043 22 1 0.000005710 0.000000678 -0.000004033 23 1 0.000006054 -0.000000761 -0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660327 RMS 0.000195185 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 = 0.000000034 at pt 45 Maximum DWI gradient std dev = 0.003601846 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.23411 # 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 -1.117486 0.673089 -1.189979 2 6 0 -1.117188 -0.671328 -1.191069 3 6 0 -2.567588 -0.000765 0.450329 4 8 0 -1.973391 1.166029 -0.189381 5 1 0 -0.625470 1.450605 -1.732790 6 1 0 -0.624820 -1.447747 -1.735130 7 1 0 -2.280394 -0.001555 1.509077 8 8 0 -1.972872 -1.166263 -0.191263 9 1 0 -3.645225 -0.000835 0.240189 10 6 0 2.235850 -0.729843 -0.693894 11 6 0 1.658375 -1.420486 0.300690 12 6 0 0.959343 -0.772589 1.457893 13 6 0 0.959188 0.770100 1.459437 14 6 0 1.657218 1.420457 0.303007 15 6 0 2.235144 0.731910 -0.692768 16 1 0 2.734237 -1.221043 -1.526248 17 1 0 1.658454 -2.509381 0.320563 18 1 0 -0.092712 -1.137721 1.467739 19 1 0 -0.092926 1.134975 1.470882 20 1 0 1.656252 2.509320 0.324566 21 1 0 2.732867 1.224874 -1.524474 22 1 0 1.415894 -1.140627 2.400035 23 1 0 1.416454 1.136360 2.401933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344417 0.000000 3 C 2.290739 2.290743 0.000000 4 O 1.405972 2.261049 1.457295 0.000000 5 H 1.068295 2.244515 3.262562 2.068813 0.000000 6 H 2.244516 1.068295 3.262566 3.322620 2.898353 7 H 3.015360 3.015366 1.097008 2.083809 3.918832 8 O 2.261047 1.405976 1.457296 2.332293 3.322619 9 H 2.981446 2.981448 1.097935 2.083538 3.888219 10 C 3.668676 3.390202 4.991374 4.643982 3.744438 11 C 3.782929 3.238878 4.460578 4.485526 4.194539 12 C 3.662571 3.367378 3.748351 3.882354 4.199367 13 C 3.367698 3.662544 3.748423 3.387532 3.628297 14 C 3.238294 3.782215 4.459883 3.672669 3.058765 15 C 3.389809 3.668175 4.990964 4.260707 3.127504 16 H 4.305413 3.904869 5.788375 5.444913 4.297440 17 H 4.485053 3.656181 4.916241 5.192203 5.011393 18 H 3.375301 2.887271 2.907370 3.404447 4.150500 19 H 2.888467 3.376066 2.907815 2.508702 3.262934 20 H 3.655026 4.483931 4.914994 3.904213 3.249592 21 H 3.904046 4.304610 5.787648 4.892321 3.372355 22 H 4.753502 4.419590 4.579167 4.849019 5.287901 23 H 4.420102 4.753603 4.579781 4.266947 4.622136 6 7 8 9 10 6 H 0.000000 7 H 3.918836 0.000000 8 O 2.068817 2.083811 0.000000 9 H 3.888223 1.863556 2.083539 0.000000 10 C 3.127778 5.077395 4.261038 5.999250 0.000000 11 C 3.059132 4.357460 3.673228 5.490650 1.341515 12 C 3.627783 3.330616 3.387119 4.824982 2.502296 13 C 4.199189 3.330586 3.882175 4.825093 2.918310 14 C 4.193840 4.356777 4.484750 5.489984 2.439758 15 C 3.743905 5.077024 4.643487 5.998839 1.461754 16 H 3.373173 5.987225 4.893063 6.731028 1.087418 17 H 3.250583 4.818327 3.905440 5.867561 2.128207 18 H 3.261538 2.465468 2.507609 3.926797 3.203314 19 H 4.151130 2.465396 3.404794 3.927277 3.686055 20 H 5.010391 4.817130 5.191005 5.866316 3.444615 21 H 4.296667 5.986597 5.444169 6.730265 2.181241 22 H 4.621518 3.969110 4.266054 5.619519 3.226991 23 H 5.287694 3.969726 4.849151 5.620226 3.706518 11 12 13 14 15 11 C 0.000000 12 C 1.499178 0.000000 13 C 2.574922 1.542690 0.000000 14 C 2.840945 2.574926 1.499180 0.000000 15 C 2.439760 2.918309 2.502301 1.341515 0.000000 16 H 2.129545 3.500923 4.003719 3.388756 2.181240 17 H 1.089076 2.190599 3.541328 3.929878 3.444616 18 H 2.123267 1.113659 2.178610 3.311062 3.685407 19 H 3.311613 2.178586 1.113646 2.123307 3.203709 20 H 3.929879 3.541333 2.190598 1.089077 2.128208 21 H 3.388760 4.003719 3.500926 2.129545 1.087418 22 H 2.131752 1.109740 2.178115 3.318873 3.707155 23 H 3.318314 2.178130 1.109747 2.131706 3.226609 16 17 18 19 20 16 H 0.000000 17 H 2.495563 0.000000 18 H 4.118560 2.502808 0.000000 19 H 4.746204 4.203796 2.272698 0.000000 20 H 4.301531 5.018703 4.203169 2.502496 0.000000 21 H 2.445918 4.301533 4.745429 4.118901 2.495566 22 H 4.142486 2.501305 1.773436 2.884134 4.205646 23 H 4.767023 4.205008 2.884743 1.773439 2.501595 21 22 23 21 H 0.000000 22 H 4.767787 0.000000 23 H 4.142156 2.276988 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): 1.7846759 0.8186142 0.7844585 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 365.3129514790 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000361 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578628044053E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.30D-08 Max=6.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 -0.000319684 0.000001009 0.000064444 2 6 -0.000319540 -0.000001113 0.000064535 3 6 -0.000460509 -0.000000014 -0.000065122 4 8 -0.000580192 -0.000000965 -0.000059639 5 1 -0.000023187 -0.000000522 0.000009983 6 1 -0.000023166 0.000000513 0.000010000 7 1 -0.000041130 0.000000009 -0.000004228 8 8 -0.000579769 0.000000931 -0.000059300 9 1 -0.000037791 -0.000000012 -0.000008565 10 6 0.000524518 -0.000004498 0.000113541 11 6 0.000374045 0.000006151 0.000016242 12 6 0.000187454 -0.000003288 -0.000098590 13 6 0.000188525 0.000003290 -0.000097868 14 6 0.000373724 -0.000006082 0.000015862 15 6 0.000524021 0.000004440 0.000113183 16 1 0.000052963 0.000001163 0.000019533 17 1 0.000031663 0.000000711 0.000002048 18 1 0.000021029 0.000001392 -0.000021934 19 1 0.000020997 -0.000001190 -0.000021637 20 1 0.000031580 -0.000000697 0.000001971 21 1 0.000052876 -0.000001155 0.000019411 22 1 0.000000599 0.000000950 -0.000007015 23 1 0.000000976 -0.000001023 -0.000006858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580192 RMS 0.000173171 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 = 0.000000027 at pt 16 Maximum DWI gradient std dev = 0.005230510 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.50411 # 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 -1.126268 0.673088 -1.187768 2 6 0 -1.125965 -0.671329 -1.188856 3 6 0 -2.581068 -0.000765 0.448427 4 8 0 -1.985865 1.166032 -0.190386 5 1 0 -0.632436 1.450587 -1.728993 6 1 0 -0.631779 -1.447732 -1.731328 7 1 0 -2.295334 -0.001552 1.507582 8 8 0 -1.985337 -1.166267 -0.192262 9 1 0 -3.658367 -0.000839 0.236649 10 6 0 2.251238 -0.729845 -0.690788 11 6 0 1.668989 -1.420496 0.300987 12 6 0 0.964279 -0.772590 1.454725 13 6 0 0.964156 0.770104 1.456291 14 6 0 1.667818 1.420468 0.303293 15 6 0 2.250515 0.731911 -0.689673 16 1 0 2.753670 -1.221037 -1.520732 17 1 0 1.669223 -2.509386 0.320975 18 1 0 -0.087925 -1.137437 1.459533 19 1 0 -0.088094 1.134747 1.462783 20 1 0 1.666983 2.509326 0.324951 21 1 0 2.752255 1.224866 -1.518989 22 1 0 1.416182 -1.140654 2.399107 23 1 0 1.416860 1.136341 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344417 0.000000 3 C 2.290777 2.290781 0.000000 4 O 1.405942 2.261031 1.457314 0.000000 5 H 1.068316 2.244515 3.262629 2.068828 0.000000 6 H 2.244517 1.068316 3.262633 3.322621 2.898321 7 H 3.014427 3.014433 1.097020 2.083775 3.917825 8 O 2.261030 1.405946 1.457316 2.332299 3.322620 9 H 2.982393 2.982395 1.097918 2.083557 3.889299 10 C 3.690902 3.414234 5.018022 4.668810 3.761347 11 C 3.796439 3.254636 4.483342 4.504390 4.202439 12 C 3.666489 3.371631 3.765346 3.894611 4.198580 13 C 3.371993 3.666489 3.765454 3.401607 3.627423 14 C 3.254037 3.795701 4.482633 3.695653 3.069570 15 C 3.413828 3.690377 5.017597 4.287734 3.147711 16 H 4.330414 3.932415 5.816019 5.470932 4.318178 17 H 4.496578 3.670303 4.937042 5.208632 5.018106 18 H 3.371107 2.882490 2.920636 3.410334 4.142591 19 H 2.883810 3.371984 2.921168 2.517038 3.253229 20 H 3.669106 4.495413 4.935761 3.925979 3.259899 21 H 3.931552 4.329565 5.815258 4.921222 3.398703 22 H 4.755984 4.422246 4.591569 4.858004 5.287020 23 H 4.422830 4.756129 4.592277 4.277236 4.621177 6 7 8 9 10 6 H 0.000000 7 H 3.917830 0.000000 8 O 2.068833 2.083777 0.000000 9 H 3.889303 1.863634 2.083559 0.000000 10 C 3.147994 5.102407 4.288072 6.026195 0.000000 11 C 3.069947 4.380083 3.696218 5.513646 1.341503 12 C 3.626865 3.349980 3.401144 4.842331 2.502262 13 C 4.198419 3.349979 3.894453 4.842479 2.918283 14 C 4.201714 4.379386 4.503589 5.512967 2.439759 15 C 3.760785 5.102023 4.668291 6.025768 1.461757 16 H 3.399559 6.012509 4.921993 6.759548 1.087434 17 H 3.260930 4.838902 3.927237 5.889239 2.128185 18 H 3.251715 2.482982 2.515836 3.941492 3.203388 19 H 4.143324 2.482959 3.410772 3.942057 3.686061 20 H 5.017061 4.837672 5.207392 5.887961 3.444606 21 H 4.317354 6.011854 5.470146 6.758749 2.181245 22 H 4.620491 3.983431 4.276234 5.632624 3.227001 23 H 5.286829 3.984143 4.858189 5.633433 3.706487 11 12 13 14 15 11 C 0.000000 12 C 1.499170 0.000000 13 C 2.574926 1.542695 0.000000 14 C 2.840966 2.574930 1.499172 0.000000 15 C 2.439762 2.918282 2.502267 1.341503 0.000000 16 H 2.129548 3.500910 4.003706 3.388759 2.181245 17 H 1.089073 2.190615 3.541344 3.929894 3.444607 18 H 2.123464 1.113674 2.178440 3.310952 3.685356 19 H 3.311552 2.178414 1.113659 2.123507 3.203816 20 H 3.929896 3.541349 2.190614 1.089074 2.128186 21 H 3.388763 4.003706 3.500914 2.129548 1.087434 22 H 2.131744 1.109750 2.178125 3.318902 3.707179 23 H 3.318294 2.178141 1.109758 2.131694 3.226586 16 17 18 19 20 16 H 0.000000 17 H 2.495547 0.000000 18 H 4.118692 2.503223 0.000000 19 H 4.746230 4.203759 2.272186 0.000000 20 H 4.301516 5.018714 4.203078 2.502884 0.000000 21 H 2.445903 4.301519 4.745386 4.119062 2.495550 22 H 4.142520 2.501217 1.773456 2.883921 4.205637 23 H 4.767005 4.204943 2.884583 1.773459 2.501533 21 22 23 21 H 0.000000 22 H 4.767836 0.000000 23 H 4.142161 2.276996 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): 1.7884349 0.8113739 0.7770958 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 364.8757674468 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000331 0.000000 -0.000049 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579687241176E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-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 -0.000266129 0.000001019 0.000086020 2 6 -0.000265995 -0.000001084 0.000086089 3 6 -0.000426014 -0.000000002 -0.000064364 4 8 -0.000510727 -0.000001733 -0.000036848 5 1 -0.000018604 -0.000000808 0.000012512 6 1 -0.000018584 0.000000802 0.000012526 7 1 -0.000040856 0.000000007 -0.000004046 8 8 -0.000510336 0.000001734 -0.000036556 9 1 -0.000033842 -0.000000008 -0.000010852 10 6 0.000481987 -0.000006267 0.000104821 11 6 0.000329222 0.000008756 0.000000179 12 6 0.000142839 -0.000004103 -0.000115067 13 6 0.000143894 0.000004028 -0.000114321 14 6 0.000328746 -0.000008703 -0.000000357 15 6 0.000481368 0.000006181 0.000104396 16 1 0.000048892 0.000001513 0.000020105 17 1 0.000027566 0.000000952 0.000000664 18 1 0.000018582 0.000001511 -0.000023255 19 1 0.000018493 -0.000001300 -0.000022944 20 1 0.000027458 -0.000000938 0.000000562 21 1 0.000048798 -0.000001497 0.000019949 22 1 -0.000003584 0.000001238 -0.000009709 23 1 -0.000003175 -0.000001297 -0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510727 RMS 0.000154595 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 = 0.000000024 at pt 16 Maximum DWI gradient std dev = 0.007383747 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 8.77411 # 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 -1.134372 0.673087 -1.184746 2 6 0 -1.134065 -0.671329 -1.185832 3 6 0 -2.594910 -0.000765 0.446385 4 8 0 -1.998111 1.166032 -0.190983 5 1 0 -0.638447 1.450569 -1.724121 6 1 0 -0.637781 -1.447716 -1.726453 7 1 0 -2.311611 -0.001549 1.506205 8 8 0 -1.997573 -1.166267 -0.192852 9 1 0 -3.671677 -0.000841 0.231978 10 6 0 2.267001 -0.729848 -0.687679 11 6 0 1.679361 -1.420505 0.300894 12 6 0 0.968398 -0.772591 1.450776 13 6 0 0.968310 0.770108 1.452366 14 6 0 1.678167 1.420477 0.303184 15 6 0 2.266256 0.731911 -0.686580 16 1 0 2.773952 -1.221032 -1.514895 17 1 0 1.679672 -2.509391 0.320962 18 1 0 -0.083925 -1.137182 1.450074 19 1 0 -0.084047 1.134550 1.453449 20 1 0 1.677377 2.509332 0.324899 21 1 0 2.772480 1.224858 -1.513192 22 1 0 1.415188 -1.140673 2.397594 23 1 0 1.416003 1.136307 2.399498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344417 0.000000 3 C 2.290816 2.290820 0.000000 4 O 1.405917 2.261016 1.457335 0.000000 5 H 1.068338 2.244515 3.262701 2.068854 0.000000 6 H 2.244517 1.068338 3.262705 3.322626 2.898287 7 H 3.013676 3.013683 1.097031 2.083741 3.917031 8 O 2.261015 1.405922 1.457337 2.332300 3.322625 9 H 2.983153 2.983155 1.097906 2.083582 3.890167 10 C 3.712767 3.437853 5.045379 4.693852 3.777574 11 C 3.808850 3.269095 4.506242 4.522821 4.209036 12 C 3.668460 3.373767 3.781756 3.905612 4.195755 13 C 3.374173 3.668489 3.781902 3.414236 3.624193 14 C 3.268471 3.808080 4.505511 3.718059 3.078567 15 C 3.437426 3.712212 5.044934 4.314962 3.167059 16 H 4.355650 3.960184 5.844686 5.497581 4.338859 17 H 4.507123 3.683206 4.957921 5.224644 5.023676 18 H 3.364935 2.875380 2.933237 3.414963 4.132731 19 H 2.876839 3.365939 2.933863 2.523646 3.241016 20 H 3.681950 4.505898 4.956590 3.947125 3.268411 21 H 3.959270 4.354742 5.843883 4.950780 3.424888 22 H 4.756379 4.422659 4.602987 4.865412 5.283985 23 H 4.423323 4.756573 4.603803 4.285749 4.617766 6 7 8 9 10 6 H 0.000000 7 H 3.917038 0.000000 8 O 2.068859 2.083743 0.000000 9 H 3.890170 1.863715 2.083584 0.000000 10 C 3.167357 5.129058 4.315311 6.053521 0.000000 11 C 3.078964 4.403870 3.718637 5.536587 1.341493 12 C 3.623588 3.369872 3.413719 4.859152 2.502236 13 C 4.195613 3.369902 3.905477 4.859341 2.918263 14 C 4.208275 4.403152 4.521986 5.535887 2.439761 15 C 3.776976 5.128658 4.693302 6.053075 1.461760 16 H 3.425794 6.039631 4.951590 6.788709 1.087450 17 H 3.269502 4.860495 3.948431 5.910809 2.128164 18 H 3.239369 2.501079 2.522320 3.955628 3.203555 19 H 4.133582 2.501109 3.415501 3.956286 3.686169 20 H 5.022572 4.859221 5.223346 5.909483 3.444598 21 H 4.337973 6.038941 5.496742 6.787865 2.181250 22 H 4.617004 3.997651 4.284624 5.644936 3.226960 23 H 5.283813 3.998474 4.865658 5.645860 3.706399 11 12 13 14 15 11 C 0.000000 12 C 1.499163 0.000000 13 C 2.574930 1.542699 0.000000 14 C 2.840983 2.574934 1.499165 0.000000 15 C 2.439763 2.918262 2.502241 1.341493 0.000000 16 H 2.129556 3.500904 4.003701 3.388765 2.181250 17 H 1.089071 2.190631 3.541359 3.929908 3.444598 18 H 2.123691 1.113692 2.178293 3.310883 3.685397 19 H 3.311540 2.178264 1.113677 2.123738 3.204023 20 H 3.929910 3.541365 2.190629 1.089071 2.128166 21 H 3.388769 4.003700 3.500908 2.129556 1.087449 22 H 2.131723 1.109762 2.178128 3.318916 3.707158 23 H 3.318250 2.178145 1.109770 2.131669 3.226506 16 17 18 19 20 16 H 0.000000 17 H 2.495533 0.000000 18 H 4.118924 2.503622 0.000000 19 H 4.746366 4.203753 2.271735 0.000000 20 H 4.301504 5.018724 4.203007 2.503251 0.000000 21 H 2.445891 4.301506 4.745442 4.119327 2.495536 22 H 4.142495 2.501148 1.773456 2.883706 4.205632 23 H 4.766922 4.204872 2.884431 1.773460 2.501494 21 22 23 21 H 0.000000 22 H 4.767832 0.000000 23 H 4.142102 2.276982 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): 1.7928746 0.8044535 0.7699247 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 364.4652144525 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000301 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.580640115235E-01 A.U. after 10 cycles NFock= 9 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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.13D-08 Max=6.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-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 -0.000223110 0.000001023 0.000100241 2 6 -0.000222982 -0.000001030 0.000100279 3 6 -0.000391804 0.000000009 -0.000062245 4 8 -0.000450543 -0.000002609 -0.000019789 5 1 -0.000015139 -0.000001094 0.000014236 6 1 -0.000015122 0.000001094 0.000014245 7 1 -0.000039840 0.000000006 -0.000004478 8 8 -0.000450178 0.000002646 -0.000019553 9 1 -0.000029611 -0.000000005 -0.000012053 10 6 0.000441942 -0.000008084 0.000098155 11 6 0.000290873 0.000011403 -0.000011943 12 6 0.000107498 -0.000004938 -0.000126035 13 6 0.000108521 0.000004775 -0.000125276 14 6 0.000290256 -0.000011374 -0.000012647 15 6 0.000441204 0.000007965 0.000097668 16 1 0.000044761 0.000001878 0.000020758 17 1 0.000024091 0.000001203 -0.000000351 18 1 0.000016978 0.000001638 -0.000023871 19 1 0.000016823 -0.000001420 -0.000023552 20 1 0.000023958 -0.000001191 -0.000000480 21 1 0.000044665 -0.000001851 0.000020566 22 1 -0.000006840 0.000001525 -0.000012067 23 1 -0.000006403 -0.000001568 -0.000011808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450543 RMS 0.000138766 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 = 0.000000017 at pt 77 Maximum DWI gradient std dev = 0.010016652 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27003 NET REACTION COORDINATE UP TO THIS POINT = 9.04414 # 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 -1.141872 0.673087 -1.181032 2 6 0 -1.141560 -0.671328 -1.182117 3 6 0 -2.608980 -0.000765 0.444248 4 8 0 -2.010103 1.166032 -0.191220 5 1 0 -0.643633 1.450551 -1.718344 6 1 0 -0.642958 -1.447697 -1.720674 7 1 0 -2.328917 -0.001546 1.504938 8 8 0 -2.009555 -1.166265 -0.193084 9 1 0 -3.685047 -0.000843 0.226402 10 6 0 2.283048 -0.729851 -0.684551 11 6 0 1.689479 -1.420513 0.300461 12 6 0 0.971767 -0.772592 1.446131 13 6 0 0.971718 0.770110 1.447748 14 6 0 1.688254 1.420484 0.302730 15 6 0 2.282274 0.731911 -0.683472 16 1 0 2.794929 -1.221030 -1.508749 17 1 0 1.689799 -2.509395 0.320574 18 1 0 -0.080636 -1.136955 1.439511 19 1 0 -0.080708 1.134385 1.443029 20 1 0 1.687432 2.509336 0.324462 21 1 0 2.793385 1.224850 -1.507095 22 1 0 1.413037 -1.140684 2.395546 23 1 0 1.414005 1.136260 2.397451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290856 2.290860 0.000000 4 O 1.405897 2.261003 1.457356 0.000000 5 H 1.068362 2.244514 3.262777 2.068888 0.000000 6 H 2.244517 1.068362 3.262782 3.322633 2.898250 7 H 3.013079 3.013086 1.097041 2.083706 3.916416 8 O 2.261002 1.405903 1.457358 2.332297 3.322632 9 H 2.983755 2.983756 1.097896 2.083612 3.890858 10 C 3.734275 3.461061 5.073234 4.718993 3.793198 11 C 3.820278 3.282392 4.529140 4.540800 4.214498 12 C 3.668711 3.374032 3.797531 3.915448 4.191156 13 C 3.374487 3.668771 3.797718 3.425526 3.618909 14 C 3.281732 3.819463 4.528377 3.739864 3.085991 15 C 3.460606 3.733680 5.072764 4.342265 3.185645 16 H 4.381036 3.988083 5.874136 5.524697 4.359471 17 H 4.516788 3.695019 4.978757 5.240226 5.028247 18 H 3.357041 2.866235 2.945166 3.418461 4.121190 19 H 2.867849 3.358184 2.945893 2.528702 3.226627 20 H 3.693681 4.515485 4.977360 3.967639 3.275354 21 H 3.987105 4.380057 5.873280 4.980811 3.450893 22 H 4.754917 4.421078 4.613416 4.871364 5.279061 23 H 4.421829 4.755165 4.614351 4.292624 4.612204 6 7 8 9 10 6 H 0.000000 7 H 3.916425 0.000000 8 O 2.068894 2.083708 0.000000 9 H 3.890860 1.863797 2.083614 0.000000 10 C 3.185964 5.156987 4.342630 6.081073 0.000000 11 C 3.086419 4.428514 3.740465 5.559359 1.341486 12 C 3.618253 3.390058 3.424950 4.875372 2.502217 13 C 4.191032 3.390121 3.915337 4.875604 2.918248 14 C 4.213689 4.427770 4.539922 5.558629 2.439763 15 C 3.792554 5.156567 4.718405 6.080601 1.461763 16 H 3.451863 6.068216 4.981670 6.818334 1.087465 17 H 3.276530 4.882838 3.969012 5.932172 2.128144 18 H 3.224831 2.519564 2.527242 3.969151 3.203807 19 H 4.122170 2.519646 3.419108 3.969909 3.686369 20 H 5.027068 4.881507 5.238855 5.930779 3.444590 21 H 4.358507 6.067485 5.523793 6.817434 2.181256 22 H 4.611360 4.011613 4.291363 5.656402 3.226871 23 H 5.278910 4.012561 4.871679 5.657454 3.706258 11 12 13 14 15 11 C 0.000000 12 C 1.499157 0.000000 13 C 2.574933 1.542703 0.000000 14 C 2.840998 2.574938 1.499159 0.000000 15 C 2.439766 2.918247 2.502222 1.341486 0.000000 16 H 2.129566 3.500904 4.003700 3.388772 2.181256 17 H 1.089068 2.190646 3.541372 3.929920 3.444590 18 H 2.123946 1.113713 2.178168 3.310852 3.685520 19 H 3.311574 2.178136 1.113696 2.123997 3.204321 20 H 3.929922 3.541379 2.190645 1.089069 2.128146 21 H 3.388777 4.003700 3.500908 2.129566 1.087465 22 H 2.131691 1.109775 2.178123 3.318917 3.707093 23 H 3.318184 2.178142 1.109783 2.131632 3.226372 16 17 18 19 20 16 H 0.000000 17 H 2.495520 0.000000 18 H 4.119245 2.504007 0.000000 19 H 4.746605 4.203776 2.271343 0.000000 20 H 4.301493 5.018733 4.202956 2.503597 0.000000 21 H 2.445881 4.301496 4.745589 4.119688 2.495523 22 H 4.142415 2.501095 1.773436 2.883488 4.205630 23 H 4.766777 4.204793 2.884287 1.773441 2.501476 21 22 23 21 H 0.000000 22 H 4.767779 0.000000 23 H 4.141983 2.276946 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): 1.7979194 0.7978416 0.7629552 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 364.0799115891 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000274 0.000000 -0.000110 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.581501281034E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.03D-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=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189116 0.000001027 0.000107884 2 6 -0.000188998 -0.000000960 0.000107886 3 6 -0.000358112 0.000000015 -0.000059066 4 8 -0.000398264 -0.000003459 -0.000007512 5 1 -0.000012608 -0.000001351 0.000015196 6 1 -0.000012593 0.000001357 0.000015199 7 1 -0.000038200 0.000000004 -0.000005229 8 8 -0.000397929 0.000003538 -0.000007351 9 1 -0.000025366 -0.000000003 -0.000012406 10 6 0.000404014 -0.000009860 0.000093036 11 6 0.000257982 0.000013952 -0.000020653 12 6 0.000080367 -0.000005730 -0.000131949 13 6 0.000081330 0.000005469 -0.000131194 14 6 0.000257233 -0.000013952 -0.000021537 15 6 0.000403170 0.000009702 0.000092494 16 1 0.000040606 0.000002235 0.000021384 17 1 0.000021126 0.000001447 -0.000001063 18 1 0.000016020 0.000001751 -0.000023814 19 1 0.000015792 -0.000001528 -0.000023495 20 1 0.000020975 -0.000001437 -0.000001219 21 1 0.000040511 -0.000002196 0.000021152 22 1 -0.000009200 0.000001793 -0.000014030 23 1 -0.000008740 -0.000001816 -0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404014 RMS 0.000125044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.013032698 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27005 NET REACTION COORDINATE UP TO THIS POINT = 9.31420 # 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 -1.148878 0.673089 -1.176773 2 6 0 -1.148563 -0.671326 -1.177858 3 6 0 -2.623162 -0.000764 0.442059 4 8 0 -2.021843 1.166030 -0.191154 5 1 0 -0.648170 1.450534 -1.711860 6 1 0 -0.647486 -1.447675 -1.714191 7 1 0 -2.346952 -0.001545 1.503767 8 8 0 -2.021284 -1.166260 -0.193016 9 1 0 -3.698390 -0.000844 0.220153 10 6 0 2.299302 -0.729856 -0.681384 11 6 0 1.699355 -1.420520 0.299747 12 6 0 0.974493 -0.772594 1.440895 13 6 0 0.974483 0.770112 1.442542 14 6 0 1.698090 1.420488 0.301988 15 6 0 2.298491 0.731910 -0.680330 16 1 0 2.816452 -1.221030 -1.502308 17 1 0 1.699621 -2.509400 0.319874 18 1 0 -0.077945 -1.136758 1.428029 19 1 0 -0.077967 1.134249 1.431703 20 1 0 1.697163 2.509338 0.323698 21 1 0 2.814823 1.224842 -1.500715 22 1 0 1.409903 -1.140686 2.393029 23 1 0 1.411039 1.136200 2.394933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344415 0.000000 3 C 2.290896 2.290901 0.000000 4 O 1.405881 2.260991 1.457378 0.000000 5 H 1.068386 2.244513 3.262855 2.068929 0.000000 6 H 2.244516 1.068386 3.262861 3.322642 2.898210 7 H 3.012608 3.012617 1.097050 2.083671 3.915949 8 O 2.260990 1.405887 1.457380 2.332291 3.322641 9 H 2.984225 2.984226 1.097888 2.083646 3.891403 10 C 3.755478 3.483918 5.101407 4.744155 3.808356 11 C 3.830893 3.294730 4.551935 4.558349 4.219051 12 C 3.667546 3.372757 3.812678 3.924268 4.185117 13 C 3.373260 3.667637 3.812907 3.435648 3.611956 14 C 3.294020 3.830021 4.551131 3.761095 3.092155 15 C 3.483429 3.754835 5.100906 4.369558 3.203637 16 H 4.406530 4.016066 5.904152 5.552142 4.380042 17 H 4.525720 3.705924 4.999464 5.255400 5.032012 18 H 3.347751 2.855433 2.956476 3.421012 4.108301 19 H 2.857213 3.349043 2.957307 2.532455 3.210476 20 H 3.704480 4.524317 4.997982 3.987549 3.281028 21 H 4.015009 4.405464 5.903232 5.011161 3.476756 22 H 4.751908 4.417837 4.622913 4.876046 5.272590 23 H 4.418680 4.752215 4.623979 4.298071 4.604878 6 7 8 9 10 6 H 0.000000 7 H 3.915959 0.000000 8 O 2.068935 2.083673 0.000000 9 H 3.891404 1.863880 2.083648 0.000000 10 C 3.203985 5.185846 4.369945 6.108727 0.000000 11 C 3.092628 4.453735 3.761731 5.581888 1.341481 12 C 3.611249 3.410347 3.435014 4.890976 2.502202 13 C 4.185012 3.410444 3.924182 4.891252 2.918238 14 C 4.218183 4.452956 4.557416 5.581118 2.439766 15 C 3.807656 5.185401 4.743520 6.108223 1.461767 16 H 3.477805 6.097899 5.012079 6.848277 1.087480 17 H 3.282316 4.905680 3.989012 5.953262 2.128124 18 H 3.208519 2.538275 2.530854 3.982071 3.204137 19 H 4.109421 2.538408 3.421774 3.982933 3.686657 20 H 5.030738 4.904280 5.253938 5.951783 3.444582 21 H 4.378984 6.097118 5.551160 6.847308 2.181263 22 H 4.603949 4.025219 4.296665 5.667035 3.226736 23 H 5.272461 4.026306 4.876438 5.668228 3.706063 11 12 13 14 15 11 C 0.000000 12 C 1.499151 0.000000 13 C 2.574935 1.542707 0.000000 14 C 2.841010 2.574940 1.499153 0.000000 15 C 2.439769 2.918236 2.502208 1.341480 0.000000 16 H 2.129578 3.500908 4.003703 3.388781 2.181263 17 H 1.089066 2.190661 3.541385 3.929930 3.444582 18 H 2.124226 1.113735 2.178065 3.310857 3.685722 19 H 3.311653 2.178029 1.113716 2.124281 3.204702 20 H 3.929932 3.541393 2.190659 1.089067 2.128126 21 H 3.388786 4.003703 3.500913 2.129578 1.087479 22 H 2.131647 1.109789 2.178111 3.318904 3.706985 23 H 3.318095 2.178132 1.109798 2.131582 3.226185 16 17 18 19 20 16 H 0.000000 17 H 2.495507 0.000000 18 H 4.119649 2.504375 0.000000 19 H 4.746939 4.203828 2.271010 0.000000 20 H 4.301483 5.018741 4.202924 2.503923 0.000000 21 H 2.445873 4.301486 4.745819 4.120135 2.495511 22 H 4.142280 2.501057 1.773396 2.883268 4.205630 23 H 4.766573 4.204707 2.884149 1.773402 2.501478 21 22 23 21 H 0.000000 22 H 4.767679 0.000000 23 H 4.141804 2.276888 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): 1.8034783 0.7915080 0.7561814 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 363.7169861602 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000251 0.000000 -0.000134 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.582281316931E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-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=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.02D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162662 0.000001030 0.000109747 2 6 -0.000162555 -0.000000874 0.000109699 3 6 -0.000325122 0.000000017 -0.000055047 4 8 -0.000352623 -0.000004168 0.000000824 5 1 -0.000010824 -0.000001548 0.000015442 6 1 -0.000010811 0.000001563 0.000015435 7 1 -0.000036030 0.000000001 -0.000006026 8 8 -0.000352315 0.000004293 0.000000889 9 1 -0.000021344 -0.000000001 -0.000012107 10 6 0.000367831 -0.000011495 0.000088950 11 6 0.000229635 0.000016266 -0.000026401 12 6 0.000060349 -0.000006420 -0.000133289 13 6 0.000061226 0.000006062 -0.000132554 14 6 0.000228774 -0.000016305 -0.000027476 15 6 0.000366882 0.000011299 0.000088361 16 1 0.000036454 0.000002562 0.000021879 17 1 0.000018585 0.000001669 -0.000001520 18 1 0.000015518 0.000001832 -0.000023149 19 1 0.000015215 -0.000001609 -0.000022837 20 1 0.000018415 -0.000001665 -0.000001709 21 1 0.000036367 -0.000002508 0.000021607 22 1 -0.000010721 0.000002027 -0.000015546 23 1 -0.000010245 -0.000002028 -0.000015170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367831 RMS 0.000112876 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 = 0.000000017 at pt 18 Maximum DWI gradient std dev = 0.016304548 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 9.58427 # 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 -1.155531 0.673093 -1.172125 2 6 0 -1.155211 -0.671320 -1.173214 3 6 0 -2.637361 -0.000763 0.439855 4 8 0 -2.033353 1.166029 -0.190848 5 1 0 -0.652265 1.450519 -1.704887 6 1 0 -0.651573 -1.447648 -1.707224 7 1 0 -2.365436 -0.001545 1.502677 8 8 0 -2.032784 -1.166254 -0.192711 9 1 0 -3.711647 -0.000844 0.213462 10 6 0 2.315707 -0.729862 -0.678154 11 6 0 1.709024 -1.420528 0.298819 12 6 0 0.976706 -0.772597 1.435186 13 6 0 0.976735 0.770112 1.436862 14 6 0 1.707707 1.420491 0.301023 15 6 0 2.314852 0.731908 -0.677132 16 1 0 2.838391 -1.221033 -1.495587 17 1 0 1.709178 -2.509406 0.318927 18 1 0 -0.075714 -1.136589 1.415827 19 1 0 -0.075689 1.134141 1.419672 20 1 0 1.706605 2.509340 0.322671 21 1 0 2.836661 1.224834 -1.494065 22 1 0 1.405993 -1.140678 2.390119 23 1 0 1.407309 1.136128 2.392021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.290935 2.290941 0.000000 4 O 1.405867 2.260980 1.457401 0.000000 5 H 1.068411 2.244512 3.262935 2.068973 0.000000 6 H 2.244515 1.068411 3.262941 3.322652 2.898168 7 H 3.012237 3.012248 1.097057 2.083635 3.915598 8 O 2.260979 1.405874 1.457403 2.332284 3.322651 9 H 2.984589 2.984589 1.097881 2.083681 3.891828 10 C 3.776478 3.506533 5.129758 4.769297 3.823232 11 C 3.840912 3.306363 4.574570 4.575526 4.222965 12 C 3.665314 3.370323 3.827257 3.932266 4.178020 13 C 3.370873 3.665435 3.827527 3.444825 3.603773 14 C 3.305586 3.839967 4.573714 3.781828 3.097425 15 C 3.506000 3.775775 5.129218 4.396797 3.221252 16 H 4.432128 4.044127 5.934548 5.579812 4.400645 17 H 4.534104 3.716149 5.019992 5.270222 5.035201 18 H 3.337432 2.843399 2.967264 3.422836 4.094435 19 H 2.845354 3.338880 2.968201 2.535201 3.193024 20 H 3.714571 4.532577 5.018405 4.006928 3.285781 21 H 4.042976 4.430958 5.933553 5.041713 3.502568 22 H 4.747711 4.413321 4.631593 4.879692 5.264960 23 H 4.414260 4.748081 4.632800 4.302356 4.596231 6 7 8 9 10 6 H 0.000000 7 H 3.915610 0.000000 8 O 2.068980 2.083637 0.000000 9 H 3.891828 1.863963 2.083684 0.000000 10 C 3.221637 5.215321 4.397211 6.136402 0.000000 11 C 3.097961 4.479287 3.782511 5.604147 1.341476 12 C 3.603017 3.430596 3.444132 4.906003 2.502191 13 C 4.177933 3.430728 3.932204 4.906323 2.918230 14 C 4.222023 4.478466 4.574527 5.603325 2.439769 15 C 3.822464 5.214845 4.768608 6.135859 1.461771 16 H 3.503712 6.128340 5.042701 6.878423 1.087494 17 H 3.287213 4.928804 4.008505 5.974057 2.128104 18 H 3.190897 2.557087 2.533456 3.994447 3.204540 19 H 4.095700 2.557268 3.423715 3.995413 3.687026 20 H 5.033808 4.927319 5.268647 5.972470 3.444574 21 H 4.399474 6.127502 5.578738 6.877373 2.181271 22 H 4.595218 4.038422 4.300797 5.676909 3.226554 23 H 5.264855 4.039658 4.880169 5.678251 3.705818 11 12 13 14 15 11 C 0.000000 12 C 1.499145 0.000000 13 C 2.574936 1.542711 0.000000 14 C 2.841020 2.574942 1.499148 0.000000 15 C 2.439772 2.918229 2.502197 1.341476 0.000000 16 H 2.129592 3.500914 4.003709 3.388790 2.181270 17 H 1.089064 2.190675 3.541397 3.929938 3.444574 18 H 2.124528 1.113756 2.177981 3.310896 3.685995 19 H 3.311774 2.177941 1.113736 2.124588 3.205162 20 H 3.929941 3.541406 2.190672 1.089065 2.128106 21 H 3.388796 4.003708 3.500919 2.129592 1.087493 22 H 2.131591 1.109805 2.178091 3.318877 3.706836 23 H 3.317984 2.178115 1.109815 2.131519 3.225946 16 17 18 19 20 16 H 0.000000 17 H 2.495494 0.000000 18 H 4.120130 2.504727 0.000000 19 H 4.747362 4.203906 2.270734 0.000000 20 H 4.301474 5.018748 4.202909 2.504227 0.000000 21 H 2.445868 4.301478 4.746127 4.120664 2.495498 22 H 4.142093 2.501034 1.773335 2.883046 4.205632 23 H 4.766309 4.204612 2.884017 1.773344 2.501499 21 22 23 21 H 0.000000 22 H 4.767531 0.000000 23 H 4.141568 2.276808 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): 1.8094502 0.7854079 0.7495838 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 363.3723877802 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000232 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582987559420E-01 A.U. after 10 cycles NFock= 9 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.97D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142320 0.000001042 0.000106664 2 6 -0.000142219 -0.000000783 0.000106567 3 6 -0.000292944 0.000000011 -0.000050343 4 8 -0.000312485 -0.000004656 0.000005968 5 1 -0.000009610 -0.000001667 0.000015042 6 1 -0.000009600 0.000001690 0.000015024 7 1 -0.000033412 -0.000000002 -0.000006664 8 8 -0.000312205 0.000004828 0.000005905 9 1 -0.000017722 0.000000001 -0.000011323 10 6 0.000333050 -0.000012921 0.000085439 11 6 0.000205025 0.000018245 -0.000029608 12 6 0.000046331 -0.000006972 -0.000130581 13 6 0.000047100 0.000006519 -0.000129889 14 6 0.000204068 -0.000018331 -0.000030885 15 6 0.000332003 0.000012684 0.000084806 16 1 0.000032334 0.000002841 0.000022163 17 1 0.000016394 0.000001861 -0.000001769 18 1 0.000015309 0.000001875 -0.000021963 19 1 0.000014932 -0.000001657 -0.000021665 20 1 0.000016210 -0.000001860 -0.000001989 21 1 0.000032257 -0.000002772 0.000021851 22 1 -0.000011487 0.000002216 -0.000016589 23 1 -0.000011008 -0.000002193 -0.000016159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333050 RMS 0.000101824 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 = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.019895775 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 9.85437 # 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 -1.161985 0.673101 -1.167251 2 6 0 -1.161660 -0.671312 -1.168346 3 6 0 -2.651508 -0.000763 0.437674 4 8 0 -2.044676 1.166029 -0.190366 5 1 0 -0.656144 1.450508 -1.697647 6 1 0 -0.655444 -1.447615 -1.699998 7 1 0 -2.384118 -0.001549 1.501653 8 8 0 -2.044097 -1.166247 -0.192235 9 1 0 -3.724779 -0.000843 0.206549 10 6 0 2.332222 -0.729871 -0.674839 11 6 0 1.718537 -1.420536 0.297746 12 6 0 0.978551 -0.772601 1.429125 13 6 0 0.978618 0.770111 1.430830 14 6 0 1.717154 1.420491 0.299903 15 6 0 2.331315 0.731904 -0.673854 16 1 0 2.860635 -1.221039 -1.488599 17 1 0 1.718525 -2.509414 0.317805 18 1 0 -0.073795 -1.136449 1.403108 19 1 0 -0.073725 1.134059 1.407135 20 1 0 1.715812 2.509340 0.321448 21 1 0 2.858787 1.224825 -1.487163 22 1 0 1.401525 -1.140660 2.386900 23 1 0 1.403031 1.136045 2.388795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.290973 2.290979 0.000000 4 O 1.405854 2.260969 1.457423 0.000000 5 H 1.068436 2.244510 3.263014 2.069020 0.000000 6 H 2.244514 1.068436 3.263020 3.322663 2.898125 7 H 3.011944 3.011956 1.097063 2.083599 3.915339 8 O 2.260968 1.405861 1.457425 2.332276 3.322662 9 H 2.984869 2.984869 1.097875 2.083717 3.892159 10 C 3.797405 3.529049 5.158183 4.794412 3.838036 11 C 3.850577 3.317574 4.597024 4.592422 4.226535 12 C 3.662393 3.367138 3.841359 3.939663 4.170269 13 C 3.367732 3.662541 3.841669 3.453308 3.594824 14 C 3.316711 3.849541 4.596102 3.802168 3.102201 15 C 3.528462 3.796632 5.157599 4.423971 3.238743 16 H 4.457859 4.072299 5.965177 5.607636 4.421380 17 H 4.542150 3.725953 5.040326 5.284770 5.038063 18 H 3.326466 2.830579 2.977659 3.424170 4.079971 19 H 2.832712 3.328072 2.978697 2.537258 3.174748 20 H 3.724206 4.540471 5.038612 4.025880 3.289991 21 H 4.071038 4.456566 5.964095 5.072385 3.528453 22 H 4.742711 4.407945 4.639604 4.882562 5.256584 23 H 4.408979 4.743146 4.640958 4.305771 4.586731 6 7 8 9 10 6 H 0.000000 7 H 3.915353 0.000000 8 O 2.069027 2.083601 0.000000 9 H 3.892158 1.864046 2.083720 0.000000 10 C 3.239175 5.245134 4.424420 6.164056 0.000000 11 C 3.102821 4.504963 3.802914 5.626148 1.341472 12 C 3.594022 3.450699 3.452559 4.920531 2.502182 13 C 4.170198 3.450865 3.939623 4.920892 2.918224 14 C 4.225501 4.504091 4.591342 5.625260 2.439771 15 C 3.837187 5.244625 4.793658 6.163465 1.461775 16 H 3.529708 6.159237 5.073456 6.908697 1.087508 17 H 3.291606 4.952026 4.027600 5.994570 2.128083 18 H 3.172445 2.575908 2.535370 4.006375 3.205010 19 H 4.081386 2.576131 3.425165 4.007443 3.687469 20 H 5.036525 4.950441 5.283060 5.992850 3.444566 21 H 4.420074 6.158333 5.606455 6.907552 2.181279 22 H 4.585638 4.051213 4.304056 5.686133 3.226328 23 H 5.256505 4.052609 4.883130 5.687632 3.705522 11 12 13 14 15 11 C 0.000000 12 C 1.499139 0.000000 13 C 2.574936 1.542713 0.000000 14 C 2.841028 2.574943 1.499142 0.000000 15 C 2.439775 2.918223 2.502188 1.341472 0.000000 16 H 2.129605 3.500922 4.003716 3.388800 2.181279 17 H 1.089063 2.190688 3.541408 3.929945 3.444567 18 H 2.124849 1.113775 2.177915 3.310967 3.686335 19 H 3.311933 2.177871 1.113753 2.124913 3.205692 20 H 3.929948 3.541418 2.190685 1.089063 2.128085 21 H 3.388806 4.003716 3.500927 2.129605 1.087507 22 H 2.131523 1.109823 2.178065 3.318836 3.706645 23 H 3.317851 2.178091 1.109834 2.131445 3.225657 16 17 18 19 20 16 H 0.000000 17 H 2.495480 0.000000 18 H 4.120680 2.505060 0.000000 19 H 4.747866 4.204009 2.270511 0.000000 20 H 4.301467 5.018756 4.202911 2.504508 0.000000 21 H 2.445865 4.301470 4.746506 4.121266 2.495485 22 H 4.141854 2.501026 1.773255 2.882819 4.205635 23 H 4.765988 4.204510 2.883890 1.773266 2.501539 21 22 23 21 H 0.000000 22 H 4.767337 0.000000 23 H 4.141276 2.276706 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): 1.8157293 0.7794871 0.7431336 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 363.0413019836 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000218 0.000000 -0.000165 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583624983905E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.81D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.93D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126728 0.000001040 0.000099531 2 6 -0.000126645 -0.000000666 0.000099369 3 6 -0.000261666 0.000000002 -0.000045104 4 8 -0.000276854 -0.000004880 0.000008614 5 1 -0.000008804 -0.000001692 0.000014091 6 1 -0.000008793 0.000001726 0.000014057 7 1 -0.000030438 -0.000000007 -0.000007000 8 8 -0.000276606 0.000005095 0.000008397 9 1 -0.000014602 0.000000003 -0.000010190 10 6 0.000299426 -0.000014079 0.000082104 11 6 0.000183429 0.000019824 -0.000030675 12 6 0.000037185 -0.000007372 -0.000124433 13 6 0.000037816 0.000006829 -0.000123801 14 6 0.000182388 -0.000019960 -0.000032168 15 6 0.000298297 0.000013802 0.000081441 16 1 0.000028273 0.000003064 0.000022182 17 1 0.000014488 0.000002013 -0.000001847 18 1 0.000015257 0.000001882 -0.000020361 19 1 0.000014812 -0.000001674 -0.000020085 20 1 0.000014296 -0.000002018 -0.000002098 21 1 0.000028211 -0.000002978 0.000021831 22 1 -0.000011609 0.000002353 -0.000017165 23 1 -0.000011135 -0.000002305 -0.000016689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299426 RMS 0.000091566 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 = 0.000000015 at pt 8 Maximum DWI gradient std dev = 0.023731148 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.12449 # 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 -1.168402 0.673114 -1.162310 2 6 0 -1.168072 -0.671300 -1.163415 3 6 0 -2.665548 -0.000763 0.435551 4 8 0 -2.055862 1.166029 -0.189770 5 1 0 -0.660035 1.450503 -1.690362 6 1 0 -0.659327 -1.447577 -1.692737 7 1 0 -2.402770 -0.001557 1.500683 8 8 0 -2.055273 -1.166238 -0.191653 9 1 0 -3.737769 -0.000842 0.199627 10 6 0 2.348824 -0.729882 -0.671414 11 6 0 1.727955 -1.420545 0.296597 12 6 0 0.980178 -0.772606 1.422831 13 6 0 0.980279 0.770109 1.424563 14 6 0 1.726492 1.420489 0.298694 15 6 0 2.347856 0.731898 -0.670475 16 1 0 2.883091 -1.221049 -1.481360 17 1 0 1.727731 -2.509423 0.316576 18 1 0 -0.072036 -1.136337 1.390064 19 1 0 -0.071929 1.133998 1.394280 20 1 0 1.724849 2.509338 0.320095 21 1 0 2.881108 1.224815 -1.480026 22 1 0 1.396716 -1.140630 2.383458 23 1 0 1.398419 1.135952 2.385341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.291008 2.291014 0.000000 4 O 1.405840 2.260959 1.457445 0.000000 5 H 1.068461 2.244509 3.263091 2.069067 0.000000 6 H 2.244513 1.068461 3.263097 3.322673 2.898081 7 H 3.011707 3.011720 1.097069 2.083563 3.915147 8 O 2.260958 1.405848 1.457448 2.332268 3.322672 9 H 2.985086 2.985086 1.097869 2.083753 3.892416 10 C 3.818409 3.551627 5.186609 4.819514 3.852994 11 C 3.860143 3.328661 4.619303 4.609142 4.230062 12 C 3.659160 3.363615 3.855098 3.946685 4.162268 13 C 3.364246 3.659332 3.855444 3.461355 3.585572 14 C 3.327688 3.858995 4.618301 3.822244 3.106888 15 C 3.550975 3.817552 5.185972 4.451099 3.256374 16 H 4.483775 4.100639 5.995919 5.635566 4.442366 17 H 4.550080 3.735605 5.060477 5.299142 5.040857 18 H 3.315229 2.817412 2.987796 3.425249 4.065281 19 H 2.819720 3.316992 2.988930 2.538943 3.156115 20 H 3.733650 4.548215 5.058609 4.044530 3.294047 21 H 4.099249 4.482338 5.994737 5.103126 3.554556 22 H 4.737295 4.402126 4.647109 4.884923 5.247876 23 H 4.403251 4.737796 4.648617 4.308615 4.576848 6 7 8 9 10 6 H 0.000000 7 H 3.915163 0.000000 8 O 2.069074 2.083564 0.000000 9 H 3.892414 1.864127 2.083756 0.000000 10 C 3.256863 5.275046 4.451589 6.191673 0.000000 11 C 3.107619 4.530590 3.823071 5.647929 1.341469 12 C 3.584734 3.470578 3.460558 4.934659 2.502174 13 C 4.162211 3.470776 3.946666 4.935059 2.918220 14 C 4.228915 4.529657 4.607964 5.646958 2.439774 15 C 3.852048 5.274498 4.818685 6.191026 1.461780 16 H 3.555941 6.190321 5.104291 6.939049 1.087520 17 H 3.295891 4.975192 4.046425 6.014843 2.128062 18 H 3.153639 2.594664 2.536917 4.017970 3.205536 19 H 4.066846 2.594923 3.426357 4.019134 3.687978 20 H 5.039143 4.973492 5.297270 6.012962 3.444558 21 H 4.440901 6.189344 5.634260 6.937794 2.181288 22 H 4.575684 4.063603 4.306747 5.694836 3.226060 23 H 5.247824 4.065168 4.885588 5.696497 3.705180 11 12 13 14 15 11 C 0.000000 12 C 1.499133 0.000000 13 C 2.574935 1.542716 0.000000 14 C 2.841035 2.574943 1.499136 0.000000 15 C 2.439778 2.918219 2.502181 1.341468 0.000000 16 H 2.129617 3.500929 4.003723 3.388810 2.181287 17 H 1.089061 2.190700 3.541419 3.929952 3.444559 18 H 2.125186 1.113790 2.177864 3.311064 3.686732 19 H 3.312127 2.177816 1.113766 2.125254 3.206284 20 H 3.929955 3.541429 2.190697 1.089061 2.128064 21 H 3.388817 4.003723 3.500935 2.129617 1.087519 22 H 2.131446 1.109843 2.178031 3.318783 3.706418 23 H 3.317699 2.178060 1.109854 2.131359 3.225322 16 17 18 19 20 16 H 0.000000 17 H 2.495464 0.000000 18 H 4.121290 2.505374 0.000000 19 H 4.748442 4.204133 2.270338 0.000000 20 H 4.301459 5.018763 4.202925 2.504765 0.000000 21 H 2.445865 4.301463 4.746947 4.121931 2.495470 22 H 4.141569 2.501032 1.773156 2.882589 4.205640 23 H 4.765615 4.204401 2.883767 1.773170 2.501598 21 22 23 21 H 0.000000 22 H 4.767101 0.000000 23 H 4.140933 2.276583 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): 1.8222075 0.7736882 0.7367981 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 362.7186020170 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000209 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584197063226E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.88D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.30D-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 -0.000114629 0.000001058 0.000089340 2 6 -0.000114570 -0.000000562 0.000089106 3 6 -0.000231397 -0.000000007 -0.000039419 4 8 -0.000244834 -0.000004821 0.000009372 5 1 -0.000008268 -0.000001632 0.000012691 6 1 -0.000008257 0.000001674 0.000012641 7 1 -0.000027194 -0.000000012 -0.000006965 8 8 -0.000244618 0.000005072 0.000008968 9 1 -0.000012037 0.000000004 -0.000008841 10 6 0.000266847 -0.000014941 0.000078645 11 6 0.000164193 0.000020968 -0.000030014 12 6 0.000031744 -0.000007620 -0.000115549 13 6 0.000032235 0.000006995 -0.000114990 14 6 0.000163095 -0.000021163 -0.000031728 15 6 0.000265636 0.000014631 0.000077961 16 1 0.000024312 0.000003225 0.000021912 17 1 0.000012817 0.000002123 -0.000001784 18 1 0.000015265 0.000001859 -0.000018466 19 1 0.000014756 -0.000001667 -0.000018216 20 1 0.000012617 -0.000002136 -0.000002070 21 1 0.000024267 -0.000003120 0.000021521 22 1 -0.000011221 0.000002437 -0.000017316 23 1 -0.000010759 -0.000002366 -0.000016799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266847 RMS 0.000081894 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027699430 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.39461 # 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 -1.174938 0.673132 -1.157455 2 6 0 -1.174605 -0.671283 -1.158577 3 6 0 -2.679436 -0.000764 0.433523 4 8 0 -2.066964 1.166032 -0.189114 5 1 0 -0.664159 1.450505 -1.683247 6 1 0 -0.663445 -1.447531 -1.685658 7 1 0 -2.421182 -0.001571 1.499766 8 8 0 -2.066365 -1.166228 -0.191022 9 1 0 -3.750605 -0.000841 0.192900 10 6 0 2.365496 -0.729896 -0.667858 11 6 0 1.737343 -1.420556 0.295438 12 6 0 0.981724 -0.772611 1.416414 13 6 0 0.981857 0.770105 1.418172 14 6 0 1.735782 1.420484 0.297459 15 6 0 2.364457 0.731889 -0.666974 16 1 0 2.905680 -1.221064 -1.473886 17 1 0 1.736869 -2.509434 0.315313 18 1 0 -0.070300 -1.136250 1.376864 19 1 0 -0.070163 1.133955 1.381278 20 1 0 1.733786 2.509334 0.318677 21 1 0 2.903542 1.224802 -1.472671 22 1 0 1.391761 -1.140589 2.379876 23 1 0 1.393670 1.135852 2.381741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344415 0.000000 3 C 2.291040 2.291047 0.000000 4 O 1.405825 2.260948 1.457468 0.000000 5 H 1.068485 2.244508 3.263164 2.069111 0.000000 6 H 2.244512 1.068485 3.263171 3.322683 2.898037 7 H 3.011507 3.011521 1.097073 2.083526 3.915000 8 O 2.260947 1.405834 1.457470 2.332261 3.322681 9 H 2.985258 2.985257 1.097863 2.083788 3.892619 10 C 3.839644 3.574431 5.214980 4.844630 3.868330 11 C 3.869860 3.339913 4.641424 4.625795 4.233841 12 C 3.655977 3.360149 3.868580 3.953550 4.154405 13 C 3.360807 3.656168 3.868958 3.469213 3.576467 14 C 3.338802 3.868576 4.640324 3.842184 3.111883 15 C 3.573701 3.838688 5.214281 4.478205 3.274406 16 H 4.509939 4.129214 6.026679 5.663573 4.463728 17 H 4.558112 3.745375 5.080466 5.313439 5.043837 18 H 3.304067 2.804308 2.997801 3.426289 4.050710 19 H 2.806787 3.305986 2.999022 2.540546 3.137571 20 H 3.743165 4.556023 5.078416 4.063005 3.298327 21 H 4.127674 4.508334 6.025382 5.133897 3.581030 22 H 4.731833 4.396264 4.654260 4.887023 5.239232 23 H 4.397473 4.732402 4.655925 4.311171 4.567034 6 7 8 9 10 6 H 0.000000 7 H 3.915018 0.000000 8 O 2.069119 2.083527 0.000000 9 H 3.892615 1.864206 2.083792 0.000000 10 C 3.274966 5.304841 4.478745 6.219254 0.000000 11 C 3.112757 4.556013 3.843114 5.669540 1.341465 12 C 3.575605 3.490160 3.468376 4.948490 2.502167 13 C 4.154358 3.490389 3.953549 4.948924 2.918215 14 C 4.232559 4.555011 4.624501 5.668469 2.439777 15 C 3.867270 5.304249 4.843713 6.218541 1.461786 16 H 3.582567 6.221353 5.135171 6.969452 1.087532 17 H 3.300459 4.998169 4.065115 6.034931 2.128040 18 H 3.134926 2.613283 2.538393 4.029339 3.206106 19 H 4.052426 2.613570 3.427506 4.030590 3.688541 20 H 5.041910 4.996336 5.311375 6.032855 3.444550 21 H 4.462075 6.220294 5.662122 6.968070 2.181298 22 H 4.565814 4.075597 4.309155 5.703141 3.225758 23 H 5.239210 4.077340 4.887793 5.704968 3.704797 11 12 13 14 15 11 C 0.000000 12 C 1.499126 0.000000 13 C 2.574934 1.542717 0.000000 14 C 2.841041 2.574942 1.499130 0.000000 15 C 2.439781 2.918215 2.502174 1.341464 0.000000 16 H 2.129628 3.500936 4.003729 3.388820 2.181297 17 H 1.089059 2.190712 3.541428 3.929958 3.444551 18 H 2.125532 1.113800 2.177827 3.311183 3.687174 19 H 3.312349 2.177774 1.113775 2.125605 3.206925 20 H 3.929961 3.541439 2.190708 1.089059 2.128043 21 H 3.388827 4.003730 3.500942 2.129629 1.087531 22 H 2.131359 1.109864 2.177992 3.318720 3.706158 23 H 3.317528 2.178024 1.109877 2.131264 3.224946 16 17 18 19 20 16 H 0.000000 17 H 2.495446 0.000000 18 H 4.121944 2.505670 0.000000 19 H 4.749076 4.204275 2.270210 0.000000 20 H 4.301453 5.018770 4.202947 2.504999 0.000000 21 H 2.445867 4.301456 4.747436 4.122645 2.495453 22 H 4.141245 2.501051 1.773041 2.882355 4.205647 23 H 4.765196 4.204285 2.883649 1.773059 2.501673 21 22 23 21 H 0.000000 22 H 4.766831 0.000000 23 H 4.140546 2.276442 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): 1.8287784 0.7679563 0.7305454 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 362.3993040640 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000206 0.000000 -0.000178 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584706519683E-01 A.U. after 10 cycles NFock= 9 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.83D-08 Max=5.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.28D-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 -0.000104876 0.000001071 0.000077093 2 6 -0.000104818 -0.000000453 0.000076793 3 6 -0.000202258 -0.000000026 -0.000033439 4 8 -0.000215690 -0.000004497 0.000008860 5 1 -0.000007871 -0.000001489 0.000010976 6 1 -0.000007860 0.000001540 0.000010906 7 1 -0.000023790 -0.000000019 -0.000006540 8 8 -0.000215504 0.000004783 0.000008260 9 1 -0.000010016 0.000000007 -0.000007378 10 6 0.000235338 -0.000015502 0.000074859 11 6 0.000146757 0.000021680 -0.000028049 12 6 0.000028858 -0.000007740 -0.000104734 13 6 0.000029214 0.000007035 -0.000104249 14 6 0.000145616 -0.000021934 -0.000029998 15 6 0.000234047 0.000015160 0.000074165 16 1 0.000020492 0.000003326 0.000021359 17 1 0.000011328 0.000002190 -0.000001615 18 1 0.000015254 0.000001824 -0.000016409 19 1 0.000014685 -0.000001643 -0.000016180 20 1 0.000011127 -0.000002212 -0.000001940 21 1 0.000020468 -0.000003198 0.000020928 22 1 -0.000010477 0.000002476 -0.000017114 23 1 -0.000010026 -0.000002381 -0.000016556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235338 RMS 0.000072700 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 = 0.000000013 at pt 24 Maximum DWI gradient std dev = 0.031831936 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.66473 # 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 -1.181737 0.673158 -1.152830 2 6 0 -1.181401 -0.671259 -1.153976 3 6 0 -2.693125 -0.000768 0.431633 4 8 0 -2.078026 1.166036 -0.188447 5 1 0 -0.668721 1.450519 -1.676505 6 1 0 -0.668001 -1.447476 -1.678969 7 1 0 -2.439153 -0.001592 1.498907 8 8 0 -2.077418 -1.166217 -0.190393 9 1 0 -3.763280 -0.000840 0.186566 10 6 0 2.382229 -0.729914 -0.664154 11 6 0 1.746762 -1.420570 0.294331 12 6 0 0.983309 -0.772618 1.409973 13 6 0 0.983471 0.770100 1.411752 14 6 0 1.745081 1.420476 0.296257 15 6 0 2.381104 0.731877 -0.663338 16 1 0 2.928340 -1.221085 -1.466191 17 1 0 1.746012 -2.509447 0.314082 18 1 0 -0.068469 -1.136185 1.363645 19 1 0 -0.068309 1.133928 1.368271 20 1 0 1.742687 2.509328 0.317255 21 1 0 2.926021 1.224785 -1.465119 22 1 0 1.386822 -1.140539 2.376234 23 1 0 1.388949 1.135746 2.378071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344418 0.000000 3 C 2.291068 2.291075 0.000000 4 O 1.405808 2.260937 1.457490 0.000000 5 H 1.068509 2.244509 3.263233 2.069151 0.000000 6 H 2.244513 1.068508 3.263240 3.322691 2.897996 7 H 3.011327 3.011343 1.097077 2.083491 3.914882 8 O 2.260936 1.405818 1.457492 2.332255 3.322690 9 H 2.985401 2.985400 1.097857 2.083823 3.892784 10 C 3.861252 3.597613 5.243245 4.869784 3.884254 11 C 3.879959 3.351597 4.663399 4.642478 4.238148 12 C 3.653170 3.357094 3.881890 3.960441 4.147033 13 C 3.357768 3.653375 3.882297 3.477092 3.567918 14 C 3.350314 3.878509 4.662181 3.862101 3.117552 15 C 3.596789 3.860176 5.242474 4.505314 3.293081 16 H 4.536418 4.158096 6.057374 5.691632 4.485593 17 H 4.566456 3.755513 5.100316 5.327755 5.047247 18 H 3.293287 2.791629 3.007764 3.427467 4.036564 19 H 2.794276 3.295361 3.009067 2.542314 3.119516 20 H 3.752989 4.564094 5.098048 4.081423 3.303187 21 H 4.156380 4.534612 6.055943 5.164671 3.608020 22 H 4.726657 4.390715 4.661172 4.889074 5.231016 23 H 4.392001 4.727295 4.663004 4.313680 4.557704 6 7 8 9 10 6 H 0.000000 7 H 3.914902 0.000000 8 O 2.069160 2.083491 0.000000 9 H 3.892779 1.864284 2.083827 0.000000 10 C 3.293728 5.334324 4.505914 6.246803 0.000000 11 C 3.118608 4.581090 3.863160 5.691029 1.341461 12 C 3.567047 3.509364 3.476225 4.962104 2.502160 13 C 4.146994 3.509624 3.960459 4.962568 2.918210 14 C 4.236701 4.580007 4.641046 5.689834 2.439779 15 C 3.883057 5.333681 4.868763 6.246012 1.461791 16 H 3.609736 6.252116 5.166071 6.999885 1.087543 17 H 3.305676 5.020831 4.083794 6.054888 2.128017 18 H 3.116704 2.631680 2.540042 4.040564 3.206703 19 H 4.038434 2.631990 3.428793 4.041898 3.689145 20 H 5.045060 5.018846 5.325462 6.052578 3.444542 21 H 4.483715 6.250963 5.690011 6.998354 2.181308 22 H 4.556444 4.087174 4.311518 5.711139 3.225431 23 H 5.231027 4.089111 4.889963 5.713141 3.704379 11 12 13 14 15 11 C 0.000000 12 C 1.499119 0.000000 13 C 2.574932 1.542719 0.000000 14 C 2.841047 2.574941 1.499123 0.000000 15 C 2.439784 2.918210 2.502166 1.341460 0.000000 16 H 2.129638 3.500941 4.003734 3.388830 2.181307 17 H 1.089057 2.190723 3.541437 3.929964 3.444543 18 H 2.125881 1.113806 2.177800 3.311313 3.687644 19 H 3.312596 2.177742 1.113779 2.125961 3.207601 20 H 3.929967 3.541449 2.190719 1.089057 2.128021 21 H 3.388837 4.003736 3.500947 2.129638 1.087542 22 H 2.131266 1.109887 2.177948 3.318652 3.705878 23 H 3.317341 2.177983 1.109901 2.131162 3.224538 16 17 18 19 20 16 H 0.000000 17 H 2.495426 0.000000 18 H 4.122626 2.505947 0.000000 19 H 4.749754 4.204433 2.270117 0.000000 20 H 4.301446 5.018777 4.202973 2.505208 0.000000 21 H 2.445871 4.301450 4.747953 4.123393 2.495434 22 H 4.140893 2.501079 1.772914 2.882117 4.205658 23 H 4.764737 4.204161 2.883538 1.772935 2.501763 21 22 23 21 H 0.000000 22 H 4.766538 0.000000 23 H 4.140124 2.276286 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): 1.8353407 0.7622452 0.7243491 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 362.0790255521 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000206 0.000000 -0.000178 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585155905843E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.78D-08 Max=5.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.25D-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 -0.000096427 0.000001082 0.000063845 2 6 -0.000096395 -0.000000339 0.000063450 3 6 -0.000174425 -0.000000050 -0.000027310 4 8 -0.000188805 -0.000003946 0.000007654 5 1 -0.000007509 -0.000001278 0.000009076 6 1 -0.000007496 0.000001340 0.000008988 7 1 -0.000020339 -0.000000025 -0.000005766 8 8 -0.000188642 0.000004259 0.000006857 9 1 -0.000008484 0.000000009 -0.000005903 10 6 0.000205055 -0.000015767 0.000070658 11 6 0.000130636 0.000021999 -0.000025208 12 6 0.000027422 -0.000007763 -0.000092854 13 6 0.000027671 0.000006971 -0.000092426 14 6 0.000129477 -0.000022313 -0.000027426 15 6 0.000203671 0.000015407 0.000069962 16 1 0.000016861 0.000003374 0.000020565 17 1 0.000009979 0.000002219 -0.000001377 18 1 0.000015187 0.000001786 -0.000014316 19 1 0.000014547 -0.000001612 -0.000014101 20 1 0.000009777 -0.000002253 -0.000001742 21 1 0.000016862 -0.000003219 0.000020086 22 1 -0.000009538 0.000002478 -0.000016661 23 1 -0.000009085 -0.000002360 -0.000016049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205055 RMS 0.000063948 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 = 0.000000012 at pt 28 Maximum DWI gradient std dev = 0.036245241 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.93485 # 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 -1.188920 0.673194 -1.148561 2 6 0 -1.188581 -0.671228 -1.149741 3 6 0 -2.706564 -0.000774 0.429927 4 8 0 -2.089075 1.166043 -0.187800 5 1 0 -0.673896 1.450547 -1.670317 6 1 0 -0.673173 -1.447411 -1.672858 7 1 0 -2.456492 -0.001625 1.498125 8 8 0 -2.088460 -1.166206 -0.189802 9 1 0 -3.775777 -0.000839 0.180811 10 6 0 2.399012 -0.729937 -0.660285 11 6 0 1.756260 -1.420587 0.293328 12 6 0 0.985017 -0.772626 1.403584 13 6 0 0.985208 0.770092 1.405383 14 6 0 1.754432 1.420466 0.295132 15 6 0 2.397785 0.731860 -0.659552 16 1 0 2.951025 -1.221113 -1.458283 17 1 0 1.755222 -2.509464 0.312946 18 1 0 -0.066461 -1.136137 1.350503 19 1 0 -0.066283 1.133913 1.355365 20 1 0 1.751603 2.509319 0.315878 21 1 0 2.948489 1.224763 -1.457387 22 1 0 1.382004 -1.140483 2.372596 23 1 0 1.384376 1.135635 2.374393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344422 0.000000 3 C 2.291091 2.291099 0.000000 4 O 1.405788 2.260926 1.457512 0.000000 5 H 1.068531 2.244511 3.263296 2.069186 0.000000 6 H 2.244515 1.068530 3.263303 3.322698 2.897959 7 H 3.011157 3.011173 1.097080 2.083456 3.914777 8 O 2.260925 1.405798 1.457514 2.332250 3.322696 9 H 2.985528 2.985527 1.097850 2.083856 3.892925 10 C 3.883355 3.621304 5.271352 4.894988 3.900953 11 C 3.890636 3.363938 4.685225 4.659264 4.243226 12 C 3.651005 3.354740 3.895066 3.967492 4.140454 13 C 3.355421 3.651222 3.895501 3.485144 3.560277 14 C 3.362438 3.888981 4.683864 3.882075 3.124208 15 C 3.620363 3.882134 5.270493 4.532437 3.312609 16 H 4.563274 4.187351 6.087929 5.719724 4.508079 17 H 4.575291 3.766238 5.120034 5.342165 5.051300 18 H 3.283125 2.779661 3.017723 3.428903 4.023091 19 H 2.782484 3.285368 3.019111 2.544421 3.102290 20 H 3.763325 4.572593 5.117502 4.099865 3.308930 21 H 4.185422 4.561226 6.086339 5.195416 3.635656 22 H 4.722036 4.385769 4.667900 4.891226 5.223534 23 H 4.387129 4.722751 4.669921 4.316320 4.549212 6 7 8 9 10 6 H 0.000000 7 H 3.914800 0.000000 8 O 2.069195 2.083457 0.000000 9 H 3.892918 1.864359 2.083860 0.000000 10 C 3.313365 5.363310 4.533111 6.274317 0.000000 11 C 3.125500 4.605678 3.883297 5.712423 1.341456 12 C 3.559413 3.528083 3.484257 4.975540 2.502151 13 C 4.140424 3.528377 3.967531 4.976032 2.918204 14 C 4.241576 4.604500 4.657666 5.711077 2.439782 15 C 3.899589 5.362609 4.893845 6.273431 1.461797 16 H 3.637590 6.282414 5.196967 7.030331 1.087553 17 H 3.311868 5.043059 4.102559 6.074752 2.127994 18 H 3.099306 2.649746 2.542031 4.051679 3.207308 19 H 4.025131 2.650080 3.430348 4.053096 3.689778 20 H 5.048794 5.040894 5.339595 6.072156 3.444534 21 H 4.505927 6.281154 5.717898 7.028624 2.181318 22 H 4.547928 4.098262 4.314008 5.718865 3.225093 23 H 5.223588 4.100423 4.892254 5.721062 3.703932 11 12 13 14 15 11 C 0.000000 12 C 1.499112 0.000000 13 C 2.574930 1.542719 0.000000 14 C 2.841053 2.574940 1.499116 0.000000 15 C 2.439787 2.918205 2.502158 1.341456 0.000000 16 H 2.129646 3.500943 4.003738 3.388840 2.181318 17 H 1.089054 2.190733 3.541444 3.929970 3.444534 18 H 2.126228 1.113806 2.177780 3.311446 3.688122 19 H 3.312862 2.177717 1.113778 2.126314 3.208297 20 H 3.929973 3.541457 2.190729 1.089055 2.127998 21 H 3.388847 4.003740 3.500950 2.129646 1.087552 22 H 2.131169 1.109911 2.177900 3.318587 3.705591 23 H 3.317137 2.177939 1.109926 2.131055 3.224105 16 17 18 19 20 16 H 0.000000 17 H 2.495404 0.000000 18 H 4.123314 2.506209 0.000000 19 H 4.750464 4.204606 2.270055 0.000000 20 H 4.301439 5.018785 4.202993 2.505391 0.000000 21 H 2.445878 4.301443 4.748475 4.124157 2.495413 22 H 4.140526 2.501112 1.772779 2.881870 4.205680 23 H 4.764247 4.204026 2.883439 1.772803 2.501868 21 22 23 21 H 0.000000 22 H 4.766239 0.000000 23 H 4.139677 2.276120 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): 1.8418043 0.7565221 0.7181921 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 361.7544169948 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000209 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585547973200E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.73D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.14D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.22D-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 -0.000088471 0.000001089 0.000050538 2 6 -0.000088455 -0.000000225 0.000050075 3 6 -0.000148094 -0.000000068 -0.000021213 4 8 -0.000163712 -0.000003237 0.000006274 5 1 -0.000007103 -0.000001020 0.000007135 6 1 -0.000007088 0.000001091 0.000007025 7 1 -0.000016956 -0.000000033 -0.000004724 8 8 -0.000163561 0.000003572 0.000005258 9 1 -0.000007354 0.000000010 -0.000004494 10 6 0.000176225 -0.000015788 0.000066086 11 6 0.000115467 0.000022003 -0.000021932 12 6 0.000026463 -0.000007749 -0.000080776 13 6 0.000026660 0.000006834 -0.000080366 14 6 0.000114308 -0.000022381 -0.000024462 15 6 0.000174720 0.000015419 0.000065371 16 1 0.000013458 0.000003386 0.000019605 17 1 0.000008733 0.000002220 -0.000001098 18 1 0.000015058 0.000001766 -0.000012298 19 1 0.000014317 -0.000001583 -0.000012086 20 1 0.000008534 -0.000002262 -0.000001513 21 1 0.000013488 -0.000003190 0.000019061 22 1 -0.000008558 0.000002462 -0.000016086 23 1 -0.000008078 -0.000002315 -0.000015381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176225 RMS 0.000055649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 26 Maximum DWI gradient std dev = 0.041177634 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 11.20496 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001349 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752043 0.691718 -0.962282 2 6 0 -0.752332 -0.690121 -0.963775 3 6 0 -2.384816 -0.000676 0.438597 4 8 0 -1.796656 1.148608 -0.164313 5 1 0 -0.477825 1.352721 -1.766061 6 1 0 -0.476708 -1.350020 -1.767923 7 1 0 -2.179845 -0.001728 1.517925 8 8 0 -1.796366 -1.148777 -0.166451 9 1 0 -3.468295 -0.000708 0.260572 10 6 0 2.134453 -0.705738 -0.706947 11 6 0 1.234792 -1.368849 0.103362 12 6 0 0.815824 -0.780410 1.434382 13 6 0 0.815497 0.777842 1.435639 14 6 0 1.232904 1.368741 0.105111 15 6 0 2.133839 0.707954 -0.705886 16 1 0 2.668252 -1.239995 -1.490836 17 1 0 1.124106 -2.448238 0.010926 18 1 0 -0.160671 -1.184895 1.722934 19 1 0 -0.160857 1.181406 1.725862 20 1 0 1.121624 2.448251 0.014810 21 1 0 2.667150 1.243881 -1.488953 22 1 0 1.523176 -1.142904 2.193703 23 1 0 1.523568 1.139429 2.194695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381840 0.000000 3 C 2.260049 2.259864 0.000000 4 O 1.391661 2.260681 1.424881 0.000000 5 H 1.076189 2.211837 3.213848 2.084844 0.000000 6 H 2.212139 1.076145 3.214084 3.249149 2.702742 7 H 2.944641 2.944573 1.098618 2.073652 3.939031 8 O 2.260836 1.391437 1.424954 2.297387 3.248815 9 H 3.058243 3.057903 1.098007 2.072639 3.857710 10 C 3.217132 2.898229 4.715207 4.380259 3.490411 11 C 3.054349 2.355443 3.884049 3.949546 3.719508 12 C 3.220150 2.866779 3.441463 3.619667 4.057908 13 C 2.866116 3.220278 3.441247 3.085556 3.500578 14 C 2.353232 3.053291 3.882578 3.049472 2.535376 15 C 2.897295 3.217313 4.714896 3.992026 2.891450 16 H 3.963496 3.504361 5.549064 5.234547 4.086040 17 H 3.785022 2.749916 4.299535 4.636686 4.491231 18 H 3.328931 2.795223 2.828200 3.418097 4.325872 19 H 2.795606 3.329655 2.828491 2.499935 3.510462 20 H 2.747862 3.784008 4.297901 3.199611 2.632475 21 H 3.503305 3.963462 5.548579 4.657178 3.159034 22 H 4.301476 3.918241 4.433676 4.672531 5.090371 23 H 3.917315 4.301500 4.433868 4.072946 4.442821 6 7 8 9 10 6 H 0.000000 7 H 3.938954 0.000000 8 O 2.084876 2.073619 0.000000 9 H 3.858111 1.800289 2.072621 0.000000 10 C 2.891182 4.904982 3.992463 5.729218 0.000000 11 C 2.536000 3.940780 3.051089 4.900566 1.380474 12 C 3.499979 3.096345 3.085757 4.509926 2.515880 13 C 4.057141 3.096219 3.619444 4.509744 2.920844 14 C 3.717887 3.939680 3.948179 4.899064 2.403266 15 C 3.489719 4.904779 4.380063 5.728887 1.413692 16 H 3.159059 5.838663 4.657803 6.500805 1.088510 17 H 2.633058 4.378646 3.201440 5.209882 2.138329 18 H 3.509021 2.349250 2.499315 3.805413 3.376613 19 H 4.326015 2.349331 3.418404 3.805734 3.840354 20 H 4.489951 4.377379 4.635313 5.208181 3.390339 21 H 4.085338 5.838340 5.234195 6.500271 2.167098 22 H 4.442625 3.933360 4.073047 5.473242 2.996422 23 H 5.089283 3.933895 4.672564 5.473522 3.492470 11 12 13 14 15 11 C 0.000000 12 C 1.514400 0.000000 13 C 2.561064 1.558252 0.000000 14 C 2.737590 2.561204 1.514495 0.000000 15 C 2.403389 2.921154 2.515759 1.380594 0.000000 16 H 2.147761 3.492794 4.008568 3.378279 2.167082 17 H 1.088980 2.214252 3.540146 3.819690 3.390417 18 H 2.145733 1.095634 2.210832 3.328733 3.840160 19 H 3.329285 2.210789 1.095609 2.145810 3.376861 20 H 3.819803 3.540191 2.214212 1.088981 2.138368 21 H 3.378383 4.008872 3.492714 2.147950 1.088500 22 H 2.122202 1.099234 2.182827 3.279456 3.493737 23 H 3.278494 2.182833 1.099217 2.122129 2.995325 16 17 18 19 20 16 H 0.000000 17 H 2.469722 0.000000 18 H 4.281841 2.485490 0.000000 19 H 4.920791 4.215026 2.366303 0.000000 20 H 4.273428 4.896491 4.214465 2.485428 0.000000 21 H 2.483877 4.273449 4.920543 4.282121 2.469911 22 H 3.859593 2.574426 1.748922 2.908136 4.219622 23 H 4.533773 4.218977 2.908901 1.748958 2.574193 21 22 23 21 H 0.000000 22 H 4.535127 0.000000 23 H 3.858491 2.282333 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): 1.9043773 1.0070688 0.9437907 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 378.4933163887 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.008935 0.000001 -0.003872 Rot= 0.999992 0.000003 -0.003951 -0.000001 Ang= 0.45 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) = -0.636382684155E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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=1.24D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.19D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=8.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.40D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.01D-05 Max=5.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.61D-06 Max=9.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.36D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.35D-07 Max=2.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.75D-08 Max=6.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.93D-09 Max=8.57D-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 -0.007755754 -0.019327082 -0.025501204 2 6 -0.007577992 0.019340821 -0.025445285 3 6 -0.022029207 -0.000028235 0.023632665 4 8 0.005045482 0.023722764 0.000531865 5 1 0.006014630 0.006050910 0.010352087 6 1 0.005988164 -0.006047278 0.010335852 7 1 0.004675911 0.000000514 0.002276220 8 8 0.005010499 -0.023716359 0.000504194 9 1 -0.001470227 0.000010780 -0.005561405 10 6 -0.021421574 -0.027686350 0.005103074 11 6 0.034649922 0.002253009 0.007592778 12 6 -0.000705692 0.008818646 -0.013684937 13 6 -0.000736185 -0.008795838 -0.013729228 14 6 0.034795128 -0.002245630 0.007649135 15 6 -0.021550606 0.027652012 0.005133433 16 1 0.001018361 0.000838335 0.001134126 17 1 -0.005304790 0.001497731 -0.000563188 18 1 -0.005854869 0.000420217 0.001500151 19 1 -0.005856746 -0.000422256 0.001509307 20 1 -0.005333807 -0.001497864 -0.000589400 21 1 0.001014539 -0.000835901 0.001145362 22 1 0.003689717 -0.001266734 0.003332626 23 1 0.003695097 0.001263787 0.003341769 ------------------------------------------------------------------- Cartesian Forces: Max 0.034795128 RMS 0.012378603 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 = 0.002638999 at pt 31 Maximum DWI gradient std dev = 1.612176217 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750357 0.690914 -0.962435 2 6 0 -0.750640 -0.689315 -0.963929 3 6 0 -2.385895 -0.000677 0.440010 4 8 0 -1.795975 1.149686 -0.164468 5 1 0 -0.473589 1.356947 -1.758827 6 1 0 -0.472487 -1.354246 -1.760699 7 1 0 -2.176058 -0.001729 1.519302 8 8 0 -1.795686 -1.149853 -0.166608 9 1 0 -3.468842 -0.000699 0.255955 10 6 0 2.132680 -0.707130 -0.706838 11 6 0 1.234646 -1.368131 0.102923 12 6 0 0.815617 -0.779841 1.433597 13 6 0 0.815287 0.777273 1.434850 14 6 0 1.232759 1.368020 0.104670 15 6 0 2.132056 0.709344 -0.705776 16 1 0 2.669594 -1.239707 -1.489073 17 1 0 1.118054 -2.446612 0.009553 18 1 0 -0.164119 -1.184277 1.725245 19 1 0 -0.164303 1.180784 1.728180 20 1 0 1.115547 2.446623 0.013415 21 1 0 2.668486 1.243597 -1.487180 22 1 0 1.526401 -1.143711 2.194594 23 1 0 1.526798 1.140237 2.195586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380229 0.000000 3 C 2.262772 2.262593 0.000000 4 O 1.393033 2.261368 1.427142 0.000000 5 H 1.074449 2.212648 3.214800 2.081740 0.000000 6 H 2.212943 1.074405 3.215028 3.251038 2.711194 7 H 2.944723 2.944661 1.099502 2.074921 3.935801 8 O 2.261521 1.392816 1.427214 2.299540 3.250715 9 H 3.058261 3.057929 1.098476 2.073312 3.856694 10 C 3.214305 2.894814 4.715067 4.379071 3.487081 11 C 3.052030 2.353789 3.884827 3.949122 3.716212 12 C 3.218130 2.865220 3.441510 3.619018 4.052097 13 C 2.864555 3.218253 3.441291 3.084671 3.492391 14 C 2.351581 3.050968 3.883354 3.048497 2.526730 15 C 2.893876 3.214471 4.714747 3.989529 2.884041 16 H 3.962412 3.503814 5.551084 5.234986 4.085950 17 H 3.778861 2.743680 4.294829 4.631977 4.486375 18 H 3.329209 2.796542 2.826487 3.417799 4.323464 19 H 2.796934 3.329941 2.826783 2.499087 3.505126 20 H 2.741605 3.777825 4.293176 3.192279 2.617936 21 H 3.502757 3.962369 5.550590 4.657231 3.155832 22 H 4.303058 3.920161 4.437472 4.675791 5.087513 23 H 3.919237 4.303082 4.437668 4.075630 4.436879 6 7 8 9 10 6 H 0.000000 7 H 3.935717 0.000000 8 O 2.081768 2.074889 0.000000 9 H 3.857088 1.807578 2.073298 0.000000 10 C 2.883796 4.900868 3.989977 5.727396 0.000000 11 C 2.527367 3.937777 3.050116 4.900621 1.378078 12 C 3.491802 3.092397 3.084878 4.511152 2.514241 13 C 4.051330 3.092268 3.618794 4.510964 2.919898 14 C 3.714593 3.936677 3.947754 4.899115 2.403051 15 C 3.486389 4.900657 4.378867 5.727053 1.416474 16 H 3.155879 5.836373 4.657866 6.500820 1.088029 17 H 2.618564 4.371267 3.194136 5.204116 2.137401 18 H 3.503682 2.342804 2.498461 3.805373 3.379050 19 H 4.323613 2.342888 3.418114 3.805696 3.843132 20 H 4.485080 4.369986 4.630586 5.202387 3.391089 21 H 4.085256 5.836041 5.234630 6.500276 2.168262 22 H 4.436691 3.932981 4.075731 5.478800 2.996078 23 H 5.086431 3.933520 4.675829 5.479080 3.493411 11 12 13 14 15 11 C 0.000000 12 C 1.514056 0.000000 13 C 2.559815 1.557115 0.000000 14 C 2.736153 2.559954 1.514148 0.000000 15 C 2.403173 2.920206 2.514115 1.378192 0.000000 16 H 2.147095 3.491520 4.006993 3.377093 2.168248 17 H 1.088776 2.213029 3.537878 3.817542 3.391158 18 H 2.149947 1.099322 2.211616 3.330428 3.842926 19 H 3.330989 2.211576 1.099300 2.150029 3.379299 20 H 3.817662 3.537929 2.212998 1.088783 2.137444 21 H 3.377196 4.007290 3.491428 2.147273 1.088015 22 H 2.123812 1.103056 2.184737 3.280671 3.494679 23 H 3.279711 2.184743 1.103045 2.123741 2.994981 16 17 18 19 20 16 H 0.000000 17 H 2.471796 0.000000 18 H 4.285421 2.486173 0.000000 19 H 4.923460 4.213801 2.365062 0.000000 20 H 4.273355 4.893238 4.213233 2.486118 0.000000 21 H 2.483306 4.273371 4.923200 4.285695 2.471979 22 H 3.858174 2.576569 1.754934 2.911923 4.221000 23 H 4.532861 4.220344 2.912693 1.754974 2.576362 21 22 23 21 H 0.000000 22 H 4.534210 0.000000 23 H 3.857059 2.283948 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): 1.9046107 1.0077931 0.9442368 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 378.5157957348 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000022 0.000000 0.000208 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771726973403E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008993789 -0.018444178 -0.024407824 2 6 -0.008819950 0.018455269 -0.024349619 3 6 -0.020429235 -0.000026823 0.022029774 4 8 0.004874762 0.021871079 0.000889930 5 1 0.006205951 0.006165944 0.009466884 6 1 0.006181574 -0.006161857 0.009450179 7 1 0.004086814 0.000001016 0.001646383 8 8 0.004840809 -0.021864366 0.000864148 9 1 -0.001038582 0.000010005 -0.004983596 10 6 -0.019847878 -0.024851220 0.004309243 11 6 0.033248065 0.001067493 0.008804774 12 6 -0.001059050 0.007706248 -0.011764011 13 6 -0.001086151 -0.007685104 -0.011801797 14 6 0.033387838 -0.001058891 0.008863890 15 6 -0.019969449 0.024818180 0.004336007 16 1 0.000927053 0.000739091 0.000897094 17 1 -0.005038553 0.001258678 -0.000514379 18 1 -0.004034494 0.000905267 0.000889996 19 1 -0.004035433 -0.000906171 0.000895603 20 1 -0.005066127 -0.001261612 -0.000538639 21 1 0.000923967 -0.000735733 0.000906145 22 1 0.002369923 -0.000698016 0.002051258 23 1 0.002371936 0.000695704 0.002058555 ------------------------------------------------------------------- Cartesian Forces: Max 0.033387838 RMS 0.011590295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0004107606 Magnitude of corrector gradient = 0.0835586570 Magnitude of analytic gradient = 0.0962762192 Magnitude of difference = 0.0465693418 Angle between gradients (degrees)= 28.9240 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002799797 at pt 31 Maximum DWI gradient std dev = 1.671447063 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749135 0.690624 -0.962222 2 6 0 -0.749417 -0.689025 -0.963717 3 6 0 -2.386341 -0.000677 0.440662 4 8 0 -1.795562 1.150184 -0.164574 5 1 0 -0.471580 1.358928 -1.755520 6 1 0 -0.470483 -1.356228 -1.757398 7 1 0 -2.174249 -0.001729 1.519840 8 8 0 -1.795274 -1.150350 -0.166716 9 1 0 -3.468954 -0.000694 0.253709 10 6 0 2.131762 -0.707697 -0.706839 11 6 0 1.234108 -1.367690 0.102551 12 6 0 0.815484 -0.779572 1.433249 13 6 0 0.815153 0.777006 1.434500 14 6 0 1.232219 1.367577 0.104297 15 6 0 2.131132 0.709910 -0.705778 16 1 0 2.670341 -1.239644 -1.488066 17 1 0 1.114771 -2.445760 0.008720 18 1 0 -0.165421 -1.183876 1.726515 19 1 0 -0.165604 1.180381 1.729453 20 1 0 1.112251 2.445769 0.012572 21 1 0 2.669230 1.243536 -1.486170 22 1 0 1.527908 -1.144014 2.194594 23 1 0 1.528306 1.140542 2.195585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379650 0.000000 3 C 2.264161 2.263984 0.000000 4 O 1.393717 2.261800 1.428219 0.000000 5 H 1.073773 2.213201 3.215284 2.080292 0.000000 6 H 2.213494 1.073728 3.215509 3.251926 2.715157 7 H 2.944645 2.944584 1.099822 2.075465 3.934266 8 O 2.261952 1.393503 1.428291 2.300535 3.251606 9 H 3.058402 3.058073 1.098637 2.073577 3.856141 10 C 3.212490 2.892668 4.714859 4.378316 3.485407 11 C 3.050189 2.351996 3.884674 3.948410 3.714330 12 C 3.216799 2.864012 3.441452 3.618641 4.049440 13 C 2.863344 3.216920 3.441231 3.084175 3.488631 14 C 2.349786 3.049123 3.883200 3.047459 2.522285 15 C 2.891726 3.212649 4.714533 3.988191 2.880502 16 H 3.961725 3.503266 5.552033 5.235189 4.086046 17 H 3.775418 2.739881 4.292178 4.629350 4.483827 18 H 3.329231 2.797012 2.825927 3.417808 4.322517 19 H 2.797407 3.329968 2.826226 2.499002 3.502933 20 H 2.737794 3.774372 4.290514 3.188307 2.610726 21 H 3.502207 3.961678 5.551535 4.657220 3.154449 22 H 4.303058 3.920224 4.439013 4.677015 5.085870 23 H 3.919299 4.303083 4.439211 4.076584 4.433786 6 7 8 9 10 6 H 0.000000 7 H 3.934180 0.000000 8 O 2.080319 2.075433 0.000000 9 H 3.856534 1.810898 2.073565 0.000000 10 C 2.880268 4.898798 3.988645 5.726302 0.000000 11 C 2.522929 3.935918 3.049082 4.900033 1.377129 12 C 3.488047 3.090476 3.084384 4.511583 2.513510 13 C 4.048673 3.090345 3.618415 4.511392 2.919441 14 C 3.712710 3.934817 3.947040 4.898522 2.402891 15 C 3.484714 4.898582 4.378107 5.725953 1.417608 16 H 3.154506 5.835236 4.657860 6.500748 1.087819 17 H 2.611376 4.367427 3.190177 5.200856 2.137091 18 H 3.501487 2.339995 2.498373 3.805576 3.380090 19 H 4.322669 2.340080 3.418127 3.805901 3.844249 20 H 4.482524 4.366141 4.627950 5.199112 3.391357 21 H 4.085356 5.834900 5.234830 6.500199 2.168764 22 H 4.433603 3.932692 4.076685 5.481135 2.995552 23 H 5.084789 3.933233 4.677054 5.481415 3.493453 11 12 13 14 15 11 C 0.000000 12 C 1.513897 0.000000 13 C 2.559166 1.556579 0.000000 14 C 2.735268 2.559304 1.513988 0.000000 15 C 2.403012 2.919747 2.513383 1.377241 0.000000 16 H 2.146911 3.490880 4.006244 3.376599 2.168751 17 H 1.088707 2.212473 3.536784 3.816343 3.391424 18 H 2.151680 1.100745 2.211754 3.330901 3.844038 19 H 3.331466 2.211716 1.100724 2.151763 3.380339 20 H 3.816466 3.536838 2.212446 1.088716 2.137136 21 H 3.376701 4.006538 3.490783 2.147084 1.087804 22 H 2.124381 1.104541 2.185424 3.280985 3.494721 23 H 3.280025 2.185431 1.104533 2.124311 2.994453 16 17 18 19 20 16 H 0.000000 17 H 2.472830 0.000000 18 H 4.286979 2.486375 0.000000 19 H 4.924585 4.212978 2.364259 0.000000 20 H 4.273386 4.891531 4.212406 2.486323 0.000000 21 H 2.483180 4.273400 4.924319 4.287249 2.473009 22 H 3.856980 2.577454 1.757284 2.913271 4.221437 23 H 4.531977 4.220776 2.914044 1.757326 2.577259 21 22 23 21 H 0.000000 22 H 4.533325 0.000000 23 H 3.855857 2.284556 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): 1.9048761 1.0083009 0.9445860 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 378.5394689845 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000013 0.000000 0.000088 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.818549072739E-02 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009533303 -0.018039041 -0.023894829 2 6 -0.009361260 0.018048822 -0.023835677 3 6 -0.019633753 -0.000026076 0.021218585 4 8 0.004813448 0.020990595 0.001046306 5 1 0.006276822 0.006180737 0.009086684 6 1 0.006253349 -0.006176397 0.009069948 7 1 0.003817156 0.000001202 0.001397131 8 8 0.004779956 -0.020983681 0.001021392 9 1 -0.000866975 0.000009635 -0.004715893 10 6 -0.019135879 -0.023588923 0.003958252 11 6 0.032586939 0.000524967 0.009295753 12 6 -0.001197394 0.007252351 -0.010985270 13 6 -0.001223066 -0.007231978 -0.011020328 14 6 0.032724049 -0.000515881 0.009356030 15 6 -0.019253934 0.023556514 0.003983323 16 1 0.000875667 0.000696523 0.000792128 17 1 -0.004911704 0.001160000 -0.000493000 18 1 -0.003332168 0.001073444 0.000649164 19 1 -0.003332807 -0.001073907 0.000653398 20 1 -0.004938611 -0.001164020 -0.000516368 21 1 0.000872839 -0.000692841 0.000800247 22 1 0.001859941 -0.000481946 0.001563215 23 1 0.001860688 0.000479901 0.001569810 ------------------------------------------------------------------- Cartesian Forces: Max 0.032724049 RMS 0.011243617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0001337366 Magnitude of corrector gradient = 0.0912220841 Magnitude of analytic gradient = 0.0933964940 Magnitude of difference = 0.0293650981 Angle between gradients (degrees)= 18.2551 Pt 43 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002894675 at pt 32 Maximum DWI gradient std dev = 1.709197154 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748361 0.690511 -0.962006 2 6 0 -0.748642 -0.688912 -0.963502 3 6 0 -2.386537 -0.000677 0.440980 4 8 0 -1.795318 1.150429 -0.164639 5 1 0 -0.470549 1.359917 -1.753894 6 1 0 -0.469454 -1.357217 -1.755775 7 1 0 -2.173345 -0.001729 1.520058 8 8 0 -1.795031 -1.150594 -0.166782 9 1 0 -3.468948 -0.000691 0.252566 10 6 0 2.131269 -0.707948 -0.706861 11 6 0 1.233658 -1.367432 0.102304 12 6 0 0.815403 -0.779438 1.433084 13 6 0 0.815071 0.776871 1.434334 14 6 0 1.231767 1.367318 0.104049 15 6 0 2.130636 0.710160 -0.705800 16 1 0 2.670757 -1.239642 -1.487501 17 1 0 1.112949 -2.445297 0.008226 18 1 0 -0.165934 -1.183632 1.727223 19 1 0 -0.166116 1.180136 1.730163 20 1 0 1.110423 2.445304 0.012072 21 1 0 2.669644 1.243535 -1.485602 22 1 0 1.528653 -1.144132 2.194417 23 1 0 1.529052 1.140662 2.195406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379424 0.000000 3 C 2.264892 2.264716 0.000000 4 O 1.394072 2.262053 1.428762 0.000000 5 H 1.073485 2.213539 3.215541 2.079574 0.000000 6 H 2.213831 1.073440 3.215764 3.252370 2.717134 7 H 2.944557 2.944498 1.099937 2.075711 3.933492 8 O 2.262204 1.393859 1.428834 2.301024 3.252052 9 H 3.058519 3.058191 1.098686 2.073686 3.855844 10 C 3.211394 2.891386 4.714695 4.377859 3.484508 11 C 3.048981 2.350711 3.884396 3.947857 3.713250 12 C 3.215985 2.863224 3.441389 3.618420 4.048128 13 C 2.862555 3.216105 3.441167 3.083892 3.486769 14 C 2.348499 3.047912 3.882920 3.046716 2.519899 15 C 2.890441 3.211550 4.714367 3.987456 2.878689 16 H 3.961313 3.502880 5.552504 5.235287 4.086132 17 H 3.773476 2.737639 4.290670 4.627866 4.482431 18 H 3.329201 2.797194 2.825753 3.417875 4.322107 19 H 2.797590 3.329940 2.826054 2.499091 3.501950 20 H 2.735544 3.772423 4.289000 3.186104 2.606948 21 H 3.501820 3.961265 5.552004 4.657198 3.153781 22 H 4.302756 3.919917 4.439678 4.677492 5.084902 23 H 3.918991 4.302781 4.439876 4.076927 4.432093 6 7 8 9 10 6 H 0.000000 7 H 3.933404 0.000000 8 O 2.079601 2.075679 0.000000 9 H 3.856236 1.812491 2.073675 0.000000 10 C 2.878460 4.897715 3.987913 5.725656 0.000000 11 C 2.520546 3.934823 3.048341 4.899496 1.376726 12 C 3.486188 3.089499 3.084103 4.511732 2.513161 13 C 4.047361 3.089368 3.618194 4.511540 2.919209 14 C 3.711629 3.933721 3.946485 4.897982 2.402792 15 C 3.483814 4.897497 4.377648 5.725305 1.418108 16 H 3.153843 5.834652 4.657842 6.500678 1.087724 17 H 2.607608 4.365362 3.187982 5.198998 2.136986 18 H 3.500504 2.338698 2.498460 3.805767 3.380559 19 H 4.322260 2.338785 3.418196 3.806092 3.844727 20 H 4.481123 4.364072 4.626461 5.197246 3.391459 21 H 4.085443 5.834313 5.234927 6.500126 2.169002 22 H 4.431913 3.932509 4.077030 5.482176 2.995132 23 H 5.083822 3.933051 4.677532 5.482454 3.493304 11 12 13 14 15 11 C 0.000000 12 C 1.513819 0.000000 13 C 2.558819 1.556310 0.000000 14 C 2.734751 2.558956 1.513909 0.000000 15 C 2.402913 2.919515 2.513033 1.376836 0.000000 16 H 2.146873 3.490550 4.005872 3.376383 2.168989 17 H 1.088676 2.212203 3.536224 3.815670 3.391523 18 H 2.152440 1.101322 2.211725 3.331007 3.844513 19 H 3.331575 2.211688 1.101302 2.152525 3.380808 20 H 3.815794 3.536280 2.212178 1.088686 2.137031 21 H 3.376485 4.006165 3.490450 2.147045 1.087709 22 H 2.124575 1.105150 2.185676 3.281031 3.494573 23 H 3.280071 2.185683 1.105143 2.124506 2.994033 16 17 18 19 20 16 H 0.000000 17 H 2.473372 0.000000 18 H 4.287703 2.486421 0.000000 19 H 4.925092 4.212462 2.363769 0.000000 20 H 4.273429 4.890604 4.211888 2.486370 0.000000 21 H 2.483178 4.273442 4.924823 4.287971 2.473550 22 H 3.856169 2.577842 1.758253 2.913760 4.221564 23 H 4.531350 4.220900 2.914534 1.758295 2.577651 21 22 23 21 H 0.000000 22 H 4.532699 0.000000 23 H 3.855042 2.284794 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): 1.9050705 1.0086211 0.9448158 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 378.5566576375 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000007 0.000000 0.000040 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.836545782602E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009785864 -0.017838103 -0.023639163 2 6 -0.009614721 0.017847192 -0.023579605 3 6 -0.019219621 -0.000025666 0.020790482 4 8 0.004789599 0.020548544 0.001120083 5 1 0.006304010 0.006173403 0.008909111 6 1 0.006280960 -0.006168907 0.008892454 7 1 0.003687284 0.000001274 0.001294630 8 8 0.004756346 -0.020541510 0.001095577 9 1 -0.000796799 0.000009448 -0.004585650 10 6 -0.018793308 -0.022986776 0.003794255 11 6 0.032259872 0.000265119 0.009505520 12 6 -0.001253227 0.007053548 -0.010648745 13 6 -0.001278254 -0.007033547 -0.010682568 14 6 0.032395639 -0.000255877 0.009566311 15 6 -0.018909607 0.022954702 0.003818472 16 1 0.000845640 0.000677871 0.000743615 17 1 -0.004847263 0.001113669 -0.000482728 18 1 -0.003045982 0.001132648 0.000548270 19 1 -0.003046518 -0.001132933 0.000551941 20 1 -0.004873853 -0.001118085 -0.000505663 21 1 0.000842897 -0.000674083 0.000751320 22 1 0.001651267 -0.000395264 0.001367886 23 1 0.001651503 0.000393332 0.001374194 ------------------------------------------------------------------- Cartesian Forces: Max 0.032395639 RMS 0.011077095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000455471 Magnitude of corrector gradient = 0.0925461557 Magnitude of analytic gradient = 0.0920132656 Magnitude of difference = 0.0182042812 Angle between gradients (degrees)= 11.3165 Pt 43 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002948519 at pt 33 Maximum DWI gradient std dev = 1.731648185 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 = 0.25010 NET REACTION COORDINATE UP TO THIS POINT = 0.25010 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755159 0.684381 -0.971892 2 6 0 -0.755372 -0.682780 -0.973359 3 6 0 -2.392801 -0.000686 0.447516 4 8 0 -1.794494 1.155257 -0.163905 5 1 0 -0.441249 1.386758 -1.718752 6 1 0 -0.440251 -1.384031 -1.720708 7 1 0 -2.161857 -0.001721 1.523292 8 8 0 -1.794216 -1.155422 -0.166053 9 1 0 -3.471169 -0.000657 0.237085 10 6 0 2.125775 -0.714851 -0.705854 11 6 0 1.247218 -1.368888 0.107668 12 6 0 0.815035 -0.777309 1.429836 13 6 0 0.814697 0.774749 1.431078 14 6 0 1.245383 1.368782 0.109443 15 6 0 2.125107 0.717052 -0.704786 16 1 0 2.672698 -1.236829 -1.486753 17 1 0 1.096145 -2.442643 0.007731 18 1 0 -0.172463 -1.177558 1.725102 19 1 0 -0.172649 1.174068 1.728041 20 1 0 1.093516 2.442624 0.011493 21 1 0 2.671577 1.240740 -1.484834 22 1 0 1.529329 -1.143549 2.197051 23 1 0 1.529713 1.140068 2.198068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367162 0.000000 3 C 2.272863 2.272732 0.000000 4 O 1.398136 2.261276 1.438058 0.000000 5 H 1.072228 2.221997 3.228974 2.074226 0.000000 6 H 2.222210 1.072187 3.229131 3.271940 2.770789 7 H 2.945416 2.945388 1.100286 2.078506 3.924183 8 O 2.261391 1.397974 1.438118 2.310680 3.271708 9 H 3.050838 3.050577 1.098708 2.075613 3.864018 10 C 3.213784 2.893717 4.717820 4.377159 3.468765 11 C 3.064454 2.376916 3.903487 3.961954 3.712185 12 C 3.220301 2.872361 3.443589 3.617246 4.021820 13 C 2.871737 3.220376 3.443361 3.081661 3.445777 14 C 2.374839 3.063395 3.902066 3.059603 2.487439 15 C 2.892809 3.213848 4.717461 3.980936 2.839510 16 H 3.963122 3.510301 5.561360 5.237157 4.078443 17 H 3.763677 2.736379 4.281274 4.618457 4.473101 18 H 3.328682 2.804689 2.819069 3.411943 4.302103 19 H 2.805129 3.329416 2.819374 2.492026 3.463779 20 H 2.734239 3.762508 4.279519 3.166809 2.542460 21 H 3.509297 3.963018 5.560848 4.658106 3.125015 22 H 4.313051 3.934929 4.444110 4.680430 5.061536 23 H 3.934074 4.313043 4.444308 4.077929 4.391700 6 7 8 9 10 6 H 0.000000 7 H 3.924060 0.000000 8 O 2.074231 2.078478 0.000000 9 H 3.864342 1.835382 2.075614 0.000000 10 C 2.839405 4.884817 3.981434 5.720576 0.000000 11 C 2.488119 3.936360 3.061178 4.914467 1.364348 12 C 3.445254 3.077688 3.081886 4.516347 2.506613 13 C 4.021066 3.077545 3.617017 4.516140 2.916215 14 C 3.710632 3.935293 3.960640 4.912995 2.404438 15 C 3.468099 4.884570 4.376926 5.720187 1.431903 16 H 3.125197 5.827417 4.658777 6.499758 1.086918 17 H 2.543358 4.343916 3.168805 5.184232 2.134152 18 H 3.462361 2.319700 2.491393 3.805358 3.377209 19 H 4.302249 2.319774 3.412271 3.805675 3.843776 20 H 4.471716 4.342558 4.616974 5.182361 3.398498 21 H 4.077809 5.827059 5.236800 6.499185 2.174637 22 H 4.391573 3.922063 4.078033 5.491143 2.994393 23 H 5.060498 3.922588 4.680475 5.491406 3.496967 11 12 13 14 15 11 C 0.000000 12 C 1.511580 0.000000 13 C 2.556104 1.552059 0.000000 14 C 2.737671 2.556236 1.511649 0.000000 15 C 2.404562 2.916507 2.506475 1.364417 0.000000 16 H 2.142805 3.488346 4.001544 3.372577 2.174622 17 H 1.088926 2.207882 3.529411 3.815701 3.398546 18 H 2.160600 1.105683 2.207360 3.332340 3.843531 19 H 3.332905 2.207333 1.105665 2.160691 3.377453 20 H 3.815822 3.529478 2.207887 1.088942 2.134205 21 H 3.372688 4.001821 3.488222 2.142929 1.086901 22 H 2.120350 1.110390 2.185699 3.278801 3.498206 23 H 3.277871 2.185699 1.110397 2.120262 2.993326 16 17 18 19 20 16 H 0.000000 17 H 2.484550 0.000000 18 H 4.291208 2.481768 0.000000 19 H 4.923751 4.201179 2.351628 0.000000 20 H 4.275153 4.885269 4.200580 2.481722 0.000000 21 H 2.477570 4.275166 4.923456 4.291460 2.484712 22 H 3.858291 2.582328 1.766349 2.913425 4.222230 23 H 4.531442 4.221537 2.914188 1.766386 2.582254 21 22 23 21 H 0.000000 22 H 4.532752 0.000000 23 H 3.857170 2.283616 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): 1.9013095 1.0073006 0.9428799 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 378.4235907238 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000309 0.000001 0.000672 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161240805158E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.22D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=7.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.43D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=9.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.59D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.07D-08 Max=3.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.97D-09 Max=5.23D-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 -0.013521908 -0.010538123 -0.021937372 2 6 -0.013368288 0.010544555 -0.021873305 3 6 -0.013074655 -0.000019436 0.013825053 4 8 0.003436866 0.013719173 0.002378563 5 1 0.005546332 0.004367508 0.007375610 6 1 0.005529125 -0.004366900 0.007358197 7 1 0.001789324 0.000001670 0.000405046 8 8 0.003409153 -0.013713702 0.002362633 9 1 -0.000164972 0.000006210 -0.002645420 10 6 -0.011695694 -0.012806809 0.000318688 11 6 0.026813699 -0.004819989 0.013330200 12 6 -0.000996539 0.004723555 -0.007045797 13 6 -0.001012378 -0.004707652 -0.007061664 14 6 0.026923109 0.004833524 0.013403352 15 6 -0.011772984 0.012781598 0.000323964 16 1 0.000292788 0.000492220 0.000134109 17 1 -0.003230036 0.000648288 -0.000058265 18 1 -0.000844619 0.001176826 -0.000541135 19 1 -0.000845357 -0.001175437 -0.000542226 20 1 -0.003249000 -0.000656893 -0.000073808 21 1 0.000290196 -0.000488801 0.000136781 22 1 -0.000125368 0.000255263 0.000210987 23 1 -0.000128796 -0.000256647 0.000215811 ------------------------------------------------------------------- Cartesian Forces: Max 0.026923109 RMS 0.008647069 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 = 0.000032784 at pt 28 Maximum DWI gradient std dev = 0.068193986 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754060 0.684477 -0.971561 2 6 0 -0.754273 -0.682875 -0.973030 3 6 0 -2.392988 -0.000686 0.447853 4 8 0 -1.794184 1.155512 -0.163998 5 1 0 -0.440361 1.387212 -1.716383 6 1 0 -0.439365 -1.384491 -1.718344 7 1 0 -2.161027 -0.001721 1.523364 8 8 0 -1.793906 -1.155676 -0.166147 9 1 0 -3.470936 -0.000654 0.235974 10 6 0 2.125288 -0.715007 -0.706008 11 6 0 1.246371 -1.368653 0.107407 12 6 0 0.814930 -0.777167 1.429682 13 6 0 0.814591 0.774608 1.430923 14 6 0 1.244533 1.368545 0.109181 15 6 0 2.124617 0.717207 -0.704941 16 1 0 2.673200 -1.236873 -1.486074 17 1 0 1.094038 -2.441916 0.007172 18 1 0 -0.172727 -1.177264 1.725890 19 1 0 -0.172911 1.173774 1.728830 20 1 0 1.091403 2.441892 0.010928 21 1 0 2.672076 1.240785 -1.484153 22 1 0 1.530058 -1.143586 2.196584 23 1 0 1.530443 1.140106 2.197599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367353 0.000000 3 C 2.273822 2.273692 0.000000 4 O 1.398531 2.261773 1.438653 0.000000 5 H 1.070983 2.221796 3.228456 2.072781 0.000000 6 H 2.222014 1.070946 3.228617 3.271566 2.771704 7 H 2.945348 2.945320 1.100242 2.078690 3.922472 8 O 2.261888 1.398369 1.438713 2.311190 3.271330 9 H 3.051059 3.050798 1.098574 2.075620 3.862933 10 C 3.212432 2.892094 4.717676 4.376629 3.467383 11 C 3.062881 2.374913 3.902841 3.961066 3.710265 12 C 3.219333 2.871292 3.443493 3.616979 4.019704 13 C 2.870665 3.219407 3.443264 3.081325 3.443214 14 C 2.372831 3.061818 3.901417 3.058400 2.484331 15 C 2.891183 3.212494 4.717315 3.980167 2.837435 16 H 3.962628 3.509659 5.561878 5.237262 4.078374 17 H 3.761346 2.733364 4.279387 4.616559 4.470711 18 H 3.328704 2.804779 2.819091 3.412132 4.300862 19 H 2.805220 3.329441 2.819397 2.492319 3.462164 20 H 2.731213 3.760168 4.277624 3.164172 2.538160 21 H 3.508652 3.962523 5.561364 4.658064 3.124522 22 H 4.312326 3.934066 4.444611 4.680682 5.059526 23 H 3.933209 4.312317 4.444809 4.078054 4.389122 6 7 8 9 10 6 H 0.000000 7 H 3.922352 0.000000 8 O 2.072789 2.078663 0.000000 9 H 3.863261 1.836638 2.075622 0.000000 10 C 2.837336 4.883787 3.980669 5.719734 0.000000 11 C 2.485019 3.934946 3.059979 4.913343 1.364328 12 C 3.442697 3.076753 3.081552 4.516255 2.506407 13 C 4.018954 3.076610 3.616750 4.516046 2.916051 14 C 3.708714 3.933876 3.959749 4.911867 2.404465 15 C 3.466717 4.883538 4.376393 5.719341 1.432215 16 H 3.124708 5.826841 4.658738 6.499546 1.086763 17 H 2.539071 4.341525 3.166177 5.181805 2.134085 18 H 3.460749 2.318676 2.491685 3.805581 3.377674 19 H 4.301014 2.318751 3.412462 3.805899 3.844171 20 H 4.469322 4.340162 4.615069 5.179924 3.398372 21 H 4.077742 5.826480 5.236904 6.498970 2.174767 22 H 4.389000 3.921886 4.078159 5.491833 2.993830 23 H 5.058492 3.922412 4.680728 5.492095 3.496601 11 12 13 14 15 11 C 0.000000 12 C 1.511426 0.000000 13 C 2.555718 1.551776 0.000000 14 C 2.737199 2.555849 1.511494 0.000000 15 C 2.404587 2.916342 2.506268 1.364398 0.000000 16 H 2.142986 3.487998 4.001169 3.372555 2.174751 17 H 1.088645 2.207448 3.528624 3.814796 3.398420 18 H 2.161008 1.106021 2.207171 3.332194 3.843924 19 H 3.332763 2.207145 1.106003 2.161099 3.377918 20 H 3.814915 3.528689 2.207453 1.088659 2.134136 21 H 3.372664 4.001445 3.487871 2.143109 1.086746 22 H 2.120329 1.110770 2.185771 3.278655 3.497842 23 H 3.277724 2.185771 1.110777 2.120241 2.992762 16 17 18 19 20 16 H 0.000000 17 H 2.485089 0.000000 18 H 4.291802 2.481538 0.000000 19 H 4.924142 4.200296 2.351039 0.000000 20 H 4.275092 4.883811 4.199692 2.481492 0.000000 21 H 2.477659 4.275108 4.923844 4.292052 2.485248 22 H 3.857129 2.582499 1.766964 2.913598 4.221986 23 H 4.530493 4.221292 2.914362 1.767002 2.582428 21 22 23 21 H 0.000000 22 H 4.531805 0.000000 23 H 3.856004 2.283692 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): 1.9015532 1.0077272 0.9431904 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 378.4525190247 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000006 0.000000 0.000051 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161240283395E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013927769 -0.010941988 -0.021321318 2 6 -0.013774876 0.010945430 -0.021257388 3 6 -0.012545533 -0.000018909 0.013298592 4 8 0.003412221 0.013248758 0.002454699 5 1 0.005721280 0.004682203 0.006855859 6 1 0.005704283 -0.004679258 0.006840017 7 1 0.001683421 0.000001672 0.000381536 8 8 0.003384954 -0.013243097 0.002439011 9 1 -0.000188259 0.000006033 -0.002538289 10 6 -0.011550757 -0.012396949 0.000355210 11 6 0.026709964 -0.004821735 0.013304133 12 6 -0.001040232 0.004574953 -0.006781541 13 6 -0.001055536 -0.004559457 -0.006796326 14 6 0.026819273 0.004834105 0.013376831 15 6 -0.011627100 0.012372014 0.000360421 16 1 0.000267665 0.000457857 0.000070298 17 1 -0.003183965 0.000484905 -0.000060952 18 1 -0.000681350 0.001195204 -0.000595101 19 1 -0.000682065 -0.001193750 -0.000596485 20 1 -0.003202961 -0.000492244 -0.000075959 21 1 0.000265075 -0.000454411 0.000072672 22 1 -0.000251988 0.000304399 0.000104728 23 1 -0.000255742 -0.000305736 0.000109349 ------------------------------------------------------------------- Cartesian Forces: Max 0.026819273 RMS 0.008542771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000003646 Magnitude of corrector gradient = 0.0710305669 Magnitude of analytic gradient = 0.0709615813 Magnitude of difference = 0.0001796744 Angle between gradients (degrees)= 0.1339 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000046783 at pt 30 Maximum DWI gradient std dev = 0.044431874 at pt 59 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 = 0.26870 NET REACTION COORDINATE UP TO THIS POINT = 0.51881 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762442 0.680037 -0.982457 2 6 0 -0.762579 -0.678435 -0.983891 3 6 0 -2.398209 -0.000695 0.453176 4 8 0 -1.793195 1.159599 -0.162804 5 1 0 -0.408001 1.411771 -1.679835 6 1 0 -0.407095 -1.409031 -1.681881 7 1 0 -2.154836 -0.001711 1.525264 8 8 0 -1.792927 -1.159761 -0.164958 9 1 0 -3.472022 -0.000626 0.224643 10 6 0 2.120639 -0.719799 -0.706294 11 6 0 1.259811 -1.372090 0.114900 12 6 0 0.814580 -0.775200 1.426710 13 6 0 0.814235 0.772647 1.427947 14 6 0 1.258027 1.371989 0.116714 15 6 0 2.119936 0.721987 -0.705227 16 1 0 2.673121 -1.234458 -1.487290 17 1 0 1.079927 -2.440689 0.008352 18 1 0 -0.175947 -1.171366 1.720549 19 1 0 -0.176141 1.167885 1.723477 20 1 0 1.077196 2.440627 0.012037 21 1 0 2.671978 1.238386 -1.485366 22 1 0 1.526782 -1.141428 2.198249 23 1 0 1.527143 1.137939 2.199296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358473 0.000000 3 C 2.280388 2.280302 0.000000 4 O 1.401521 2.261575 1.446290 0.000000 5 H 1.071167 2.231373 3.241253 2.069719 0.000000 6 H 2.231518 1.071134 3.241359 3.290399 2.820803 7 H 2.948254 2.948252 1.099365 2.080625 3.914336 8 O 2.261650 1.401407 1.446337 2.319361 3.290236 9 H 3.043389 3.043199 1.097863 2.077185 3.874291 10 C 3.216825 2.896846 4.720324 4.375570 3.447519 11 C 3.083006 2.403863 3.921258 3.975854 3.708443 12 C 3.226267 2.882324 3.445234 3.615314 3.991011 13 C 2.881759 3.226290 3.445001 3.078784 3.400095 14 C 2.401930 3.081950 3.919888 3.071350 2.450473 15 C 2.895984 3.216789 4.719937 3.974710 2.795733 16 H 3.965255 3.516619 5.568300 5.237724 4.066068 17 H 3.756989 2.735858 4.271870 4.609360 4.461542 18 H 3.328349 2.810892 2.813388 3.405276 4.276570 19 H 2.811374 3.329061 2.813686 2.484550 3.419908 20 H 2.733672 3.755688 4.270022 3.148133 2.475234 21 H 3.515667 3.965081 5.567770 4.657591 3.090979 22 H 4.321478 3.947347 4.444334 4.678840 5.030084 23 H 3.946571 4.321425 4.444525 4.074877 4.343664 6 7 8 9 10 6 H 0.000000 7 H 3.914195 0.000000 8 O 2.069715 2.080603 0.000000 9 H 3.874560 1.851106 2.077197 0.000000 10 C 2.795755 4.875981 3.975249 5.715042 0.000000 11 C 2.451195 3.940416 3.072883 4.927799 1.356786 12 C 3.399642 3.070087 3.079024 4.518838 2.501713 13 C 3.990287 3.069932 3.615085 4.518616 2.913602 14 C 3.706972 3.939378 3.974596 4.926366 2.407700 15 C 3.446879 4.875706 4.375313 5.714615 1.441786 16 H 3.091289 5.822742 4.658296 6.497372 1.086308 17 H 2.476377 4.325891 3.150254 5.169230 2.134307 18 H 3.418544 2.306996 2.483927 3.804271 3.371615 19 H 4.276716 2.307050 3.405602 3.804571 3.839575 20 H 4.460083 4.324454 4.607790 5.167233 3.404858 21 H 4.065479 5.822360 5.237362 6.496770 2.178397 22 H 4.343604 3.912311 4.074990 5.494051 2.994463 23 H 5.029101 3.912811 4.678887 5.494291 3.499412 11 12 13 14 15 11 C 0.000000 12 C 1.508428 0.000000 13 C 2.553924 1.547847 0.000000 14 C 2.744080 2.554047 1.508475 0.000000 15 C 2.407817 2.913877 2.501571 1.356827 0.000000 16 H 2.140888 3.486616 3.997817 3.371778 2.178374 17 H 1.088860 2.203634 3.522978 3.818374 3.404899 18 H 2.163285 1.106541 2.201196 3.331250 3.839304 19 H 3.331809 2.201176 1.106523 2.163373 3.371854 20 H 3.818473 3.523039 2.203657 1.088872 2.134361 21 H 3.371891 3.998080 3.486477 2.140974 1.086294 22 H 2.113013 1.112037 2.182836 3.274490 3.500618 23 H 3.273594 2.182827 1.112049 2.112901 2.993439 16 17 18 19 20 16 H 0.000000 17 H 2.496039 0.000000 18 H 4.290851 2.473867 0.000000 19 H 4.919205 4.188218 2.339253 0.000000 20 H 4.277991 4.881318 4.187585 2.473813 0.000000 21 H 2.472844 4.278015 4.918890 4.291087 2.496184 22 H 3.860822 2.585228 1.768722 2.908312 4.220517 23 H 4.531275 4.219812 2.909055 1.768749 2.585256 21 22 23 21 H 0.000000 22 H 4.532550 0.000000 23 H 3.859725 2.279368 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): 1.8967077 1.0061361 0.9410511 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 378.3145356915 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000329 0.000000 0.000626 Rot= 1.000000 0.000000 0.000115 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221334638499E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=1.20D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.72D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.16D-05 Max=3.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.58D-06 Max=7.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.00D-06 Max=8.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.34D-07 Max=1.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.38D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=5.28D-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 -0.015261675 -0.005063569 -0.019291966 2 6 -0.015132520 0.005068041 -0.019227850 3 6 -0.007611971 -0.000012938 0.007417295 4 8 0.002009544 0.007829707 0.003153068 5 1 0.004210202 0.002603611 0.005433547 6 1 0.004198923 -0.002604690 0.005420026 7 1 0.000488581 0.000001330 0.000236880 8 8 0.001988738 -0.007826990 0.003144329 9 1 -0.000109802 0.000003364 -0.001275284 10 6 -0.006682671 -0.006174232 -0.001391212 11 6 0.022435012 -0.007385919 0.013911823 12 6 -0.000370237 0.002949359 -0.004552092 13 6 -0.000379368 -0.002937401 -0.004553041 14 6 0.022520524 0.007400866 0.013985922 15 6 -0.006728416 0.006154529 -0.001397393 16 1 -0.000203764 0.000319912 -0.000328005 17 1 -0.001497135 0.000115901 0.000373342 18 1 -0.000433423 0.000713335 -0.000958282 19 1 -0.000435202 -0.000711804 -0.000960399 20 1 -0.001508856 -0.000122395 0.000364954 21 1 -0.000207178 -0.000318285 -0.000328746 22 1 -0.000642799 0.000348277 0.000408932 23 1 -0.000646508 -0.000350008 0.000414152 ------------------------------------------------------------------- Cartesian Forces: Max 0.022520524 RMS 0.006994871 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 = 0.000004514 at pt 20 Maximum DWI gradient std dev = 0.011028453 at pt 71 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 = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 0.78758 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772887 0.677394 -0.994376 2 6 0 -0.772945 -0.675790 -0.995768 3 6 0 -2.402152 -0.000702 0.456720 4 8 0 -1.792519 1.162538 -0.161131 5 1 0 -0.378863 1.429884 -1.646045 6 1 0 -0.378031 -1.427139 -1.648171 7 1 0 -2.153769 -0.001702 1.526939 8 8 0 -1.792260 -1.162700 -0.163288 9 1 0 -3.473085 -0.000607 0.217466 10 6 0 2.117125 -0.722832 -0.707369 11 6 0 1.273954 -1.377223 0.123884 12 6 0 0.814521 -0.773692 1.424330 13 6 0 0.814171 0.771147 1.425570 14 6 0 1.272221 1.377132 0.125745 15 6 0 2.116398 0.725009 -0.706307 16 1 0 2.670198 -1.232350 -1.491015 17 1 0 1.073890 -2.441715 0.012785 18 1 0 -0.179231 -1.167105 1.712173 19 1 0 -0.179442 1.163636 1.715084 20 1 0 1.071087 2.441616 0.016424 21 1 0 2.669026 1.236284 -1.489106 22 1 0 1.520766 -1.138769 2.202981 23 1 0 1.521099 1.135264 2.204073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353184 0.000000 3 C 2.284731 2.284684 0.000000 4 O 1.403322 2.261769 1.451385 0.000000 5 H 1.070593 2.238755 3.249907 2.067575 0.000000 6 H 2.238843 1.070566 3.249977 3.304314 2.857024 7 H 2.953817 2.953831 1.098664 2.082195 3.907372 8 O 2.261808 1.403249 1.451419 2.325239 3.304202 9 H 3.036333 3.036209 1.097334 2.078592 3.884995 10 C 3.224155 2.904805 4.722334 4.374736 3.427136 11 C 3.108297 2.436272 3.939459 3.991851 3.707331 12 C 3.236611 2.895947 3.446849 3.613770 3.963220 13 C 2.895459 3.236579 3.446615 3.076629 3.360370 14 C 2.434496 3.107247 3.938145 3.085609 2.422417 15 C 2.904001 3.224024 4.721926 3.970930 2.757950 16 H 3.968452 3.522821 5.571298 5.236404 4.050717 17 H 3.762153 2.747084 4.270654 4.608382 4.455501 18 H 3.328665 2.815463 2.806784 3.396940 4.249922 19 H 2.815987 3.329332 2.807063 2.474309 3.377550 20 H 2.744893 3.760746 4.268743 3.141307 2.426883 21 H 3.521914 3.968195 5.570746 4.655571 3.058061 22 H 4.333865 3.963264 4.442287 4.675778 5.002157 23 H 3.962587 4.333767 4.442472 4.071241 4.303495 6 7 8 9 10 6 H 0.000000 7 H 3.907229 0.000000 8 O 2.067571 2.082180 0.000000 9 H 3.885223 1.858848 2.078608 0.000000 10 C 2.758072 4.873674 3.971498 5.712038 0.000000 11 C 2.423164 3.950937 3.087094 4.943502 1.352829 12 C 3.359976 3.068753 3.076876 4.520813 2.498700 13 C 3.962536 3.068589 3.613546 4.520585 2.911888 14 C 3.705948 3.949929 3.990655 4.942116 2.412010 15 C 3.426518 4.873380 4.374463 5.711585 1.447842 16 H 3.058487 5.821787 4.656312 6.494308 1.086094 17 H 2.428212 4.320198 3.143516 5.164871 2.135771 18 H 3.376248 2.300278 2.473709 3.800571 3.365236 19 H 4.250063 2.300300 3.397249 3.800843 3.834222 20 H 4.453997 4.318699 4.606750 5.162788 3.410543 21 H 4.050146 5.821382 5.236028 6.493675 2.180332 22 H 4.303483 3.905402 4.071356 5.493290 2.999798 23 H 5.001239 3.905875 4.675830 5.493513 3.504891 11 12 13 14 15 11 C 0.000000 12 C 1.505486 0.000000 13 C 2.553679 1.544839 0.000000 14 C 2.754356 2.553792 1.505514 0.000000 15 C 2.412117 2.912147 2.498565 1.352853 0.000000 16 H 2.139716 3.486135 3.995661 3.373078 2.180302 17 H 1.088812 2.200462 3.519360 3.825662 3.410581 18 H 2.162998 1.106875 2.196772 3.331157 3.833935 19 H 3.331702 2.196757 1.106857 2.163078 3.365474 20 H 3.825733 3.519408 2.200492 1.088822 2.135827 21 H 3.373186 3.995910 3.485997 2.139777 1.086082 22 H 2.107232 1.112817 2.179775 3.272070 3.506053 23 H 3.271217 2.179762 1.112832 2.107104 2.998834 16 17 18 19 20 16 H 0.000000 17 H 2.504432 0.000000 18 H 4.287647 2.466346 0.000000 19 H 4.913275 4.179380 2.330743 0.000000 20 H 4.281070 4.883334 4.178723 2.466273 0.000000 21 H 2.468636 4.281100 4.912945 4.287876 2.504567 22 H 3.869827 2.587340 1.769657 2.903415 4.219289 23 H 4.536486 4.218592 2.904133 1.769677 2.587446 21 22 23 21 H 0.000000 22 H 4.537718 0.000000 23 H 3.868787 2.274033 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): 1.8905359 1.0037543 0.9384221 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 378.1146437764 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000256 0.000000 0.000635 Rot= 1.000000 0.000000 0.000110 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.268778559672E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.20D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.48D-04 Max=6.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=3.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.88D-06 Max=7.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.25D-07 Max=7.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015065946 -0.002115844 -0.016685255 2 6 -0.014963535 0.002121786 -0.016624254 3 6 -0.004551026 -0.000008409 0.003599083 4 8 0.000768618 0.004192852 0.003317342 5 1 0.002660911 0.001265054 0.003652119 6 1 0.002654734 -0.001267533 0.003642997 7 1 -0.000127355 0.000000945 0.000174988 8 8 0.000754719 -0.004193811 0.003313659 9 1 -0.000120945 0.000001517 -0.000602172 10 6 -0.003995723 -0.003123892 -0.001711365 11 6 0.019570617 -0.007668620 0.012627087 12 6 0.000189739 0.001595384 -0.002626643 13 6 0.000184988 -0.001586606 -0.002617066 14 6 0.019639120 0.007683700 0.012693322 15 6 -0.004022917 0.003108271 -0.001719997 16 1 -0.000488618 0.000224676 -0.000545508 17 1 -0.000069345 -0.000241572 0.000720487 18 1 -0.000374473 0.000385840 -0.001114982 19 1 -0.000376827 -0.000384501 -0.001117169 20 1 -0.000075226 0.000237664 0.000717174 21 1 -0.000492556 -0.000224623 -0.000548163 22 1 -0.000847768 0.000315682 0.000724287 23 1 -0.000851187 -0.000317960 0.000730030 ------------------------------------------------------------------- Cartesian Forces: Max 0.019639120 RMS 0.005949721 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 = 0.000003673 at pt 27 Maximum DWI gradient std dev = 0.011063459 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 1.05646 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785062 0.675885 -1.006884 2 6 0 -0.785046 -0.674277 -1.008229 3 6 0 -2.405172 -0.000708 0.458721 4 8 0 -1.792364 1.164402 -0.159122 5 1 0 -0.357844 1.441113 -1.620640 6 1 0 -0.357060 -1.438372 -1.622825 7 1 0 -2.156374 -0.001694 1.528407 8 8 0 -1.792111 -1.164565 -0.161280 9 1 0 -3.474427 -0.000598 0.213153 10 6 0 2.114486 -0.724788 -0.708714 11 6 0 1.289213 -1.383236 0.133567 12 6 0 0.814849 -0.772790 1.422805 13 6 0 0.814496 0.770251 1.424056 14 6 0 1.287532 1.383157 0.135479 15 6 0 2.113742 0.726953 -0.707659 16 1 0 2.664747 -1.230428 -1.496864 17 1 0 1.078549 -2.445490 0.021112 18 1 0 -0.182860 -1.164272 1.700975 19 1 0 -0.183096 1.160815 1.703866 20 1 0 1.075709 2.445367 0.024736 21 1 0 2.663536 1.234358 -1.494986 22 1 0 1.511976 -1.136081 2.211175 23 1 0 1.512278 1.132552 2.212325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350162 0.000000 3 C 2.287035 2.287016 0.000000 4 O 1.404282 2.261948 1.454215 0.000000 5 H 1.069946 2.243306 3.254863 2.066507 0.000000 6 H 2.243357 1.069926 3.254915 3.313148 2.879485 7 H 2.960965 2.960984 1.098240 2.083276 3.902934 8 O 2.261957 1.404238 1.454238 2.328968 3.313066 9 H 3.029653 3.029584 1.097092 2.079698 3.892866 10 C 3.233909 2.915398 4.723823 4.374308 3.411034 11 C 3.137391 2.471613 3.957978 4.009020 3.710389 12 C 3.249886 2.911922 3.448783 3.612861 3.941970 13 C 2.911521 3.249800 3.448552 3.075309 3.330857 14 C 2.469994 3.136348 3.956719 3.101678 2.407192 15 C 2.914654 3.233691 4.723400 3.968617 2.729889 16 H 3.971812 3.528335 5.571409 5.233604 4.035903 17 H 3.777936 2.769427 4.278408 4.615836 4.456933 18 H 3.328862 2.818246 2.799241 3.387210 4.225136 19 H 2.818810 3.329469 2.799490 2.461805 3.340875 20 H 2.767269 3.776454 4.276465 3.146510 2.402262 21 H 3.527458 3.971465 5.570830 4.652362 3.031052 22 H 4.349196 3.981725 4.438943 4.672172 4.982064 23 H 3.981159 4.349057 4.439124 4.067609 4.276002 6 7 8 9 10 6 H 0.000000 7 H 3.902798 0.000000 8 O 2.066508 2.083266 0.000000 9 H 3.893068 1.862030 2.079713 0.000000 10 C 2.730081 4.875225 3.969205 5.710537 0.000000 11 C 2.407939 3.965641 3.103113 4.960875 1.350580 12 C 3.330500 3.071467 3.075557 4.522988 2.496945 13 C 3.941325 3.071296 3.612645 4.522759 2.910983 14 C 3.709089 3.964663 4.007887 4.959542 2.416598 15 C 3.410429 4.874916 4.374021 5.710066 1.451742 16 H 3.031572 5.822823 4.653140 6.490462 1.086112 17 H 2.403703 4.325368 3.148766 5.171457 2.136967 18 H 3.339629 2.296982 2.461237 3.795019 3.358206 19 H 4.225271 2.296964 3.387491 3.795256 3.828175 20 H 4.455414 4.323829 4.614175 5.169331 3.415683 21 H 4.035323 5.822393 5.233201 6.489795 2.181268 22 H 4.276007 3.899974 4.067720 5.490503 3.009640 23 H 4.981210 3.900419 4.672231 5.490715 3.513522 11 12 13 14 15 11 C 0.000000 12 C 1.503263 0.000000 13 C 2.555039 1.543042 0.000000 14 C 2.766395 2.555141 1.503279 0.000000 15 C 2.416693 2.911225 2.496822 1.350596 0.000000 16 H 2.138633 3.486549 3.994736 3.375218 2.181237 17 H 1.088765 2.198228 3.518376 3.836052 3.415718 18 H 2.161415 1.107276 2.194033 3.332000 3.827876 19 H 3.332526 2.194019 1.107259 2.161486 3.358445 20 H 3.836096 3.518406 2.198259 1.088771 2.137022 21 H 3.375314 3.994971 3.486423 2.138678 1.086102 22 H 2.104083 1.113326 2.177186 3.271919 3.514628 23 H 3.271114 2.177172 1.113343 2.103950 3.008750 16 17 18 19 20 16 H 0.000000 17 H 2.509313 0.000000 18 H 4.282455 2.460612 0.000000 19 H 4.906417 4.174787 2.325089 0.000000 20 H 4.283898 4.890860 4.174119 2.460517 0.000000 21 H 2.464787 4.283926 4.906074 4.282683 2.509440 22 H 3.884242 2.588202 1.770188 2.899373 4.218722 23 H 4.546421 4.218047 2.900064 1.770204 2.588363 21 22 23 21 H 0.000000 22 H 4.547604 0.000000 23 H 3.883287 2.268633 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): 1.8832259 1.0004461 0.9352838 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 377.8377349082 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000139 0.000000 0.000527 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307630284385E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=5.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.31D-06 Max=6.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.69D-07 Max=7.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.25D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.28D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014026388 -0.000882748 -0.014150010 2 6 -0.013949737 0.000890306 -0.014095535 3 6 -0.003054789 -0.000005465 0.001574042 4 8 -0.000149093 0.002088038 0.003083435 5 1 0.001373537 0.000526674 0.002088733 6 1 0.001370791 -0.000528961 0.002083728 7 1 -0.000354601 0.000000667 0.000122103 8 8 -0.000156611 -0.002092444 0.003083612 9 1 -0.000131791 0.000000447 -0.000323559 10 6 -0.002546751 -0.001718053 -0.001552564 11 6 0.017427799 -0.006835133 0.010900714 12 6 0.000600841 0.000663052 -0.001177122 13 6 0.000598947 -0.000656676 -0.001161571 14 6 0.017483624 0.006848573 0.010955715 15 6 -0.002563420 0.001705726 -0.001559442 16 1 -0.000598200 0.000178207 -0.000604114 17 1 0.000930651 -0.000463879 0.000957654 18 1 -0.000329440 0.000222632 -0.001166882 19 1 -0.000331849 -0.000221399 -0.001168951 20 1 0.000928764 0.000462196 0.000957424 21 1 -0.000602243 -0.000179078 -0.000607434 22 1 -0.000958426 0.000245592 0.000877101 23 1 -0.000961615 -0.000248275 0.000882919 ------------------------------------------------------------------- Cartesian Forces: Max 0.017483624 RMS 0.005145351 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 = 0.000002026 at pt 26 Maximum DWI gradient std dev = 0.009149205 at pt 35 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 1.32550 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798093 0.675010 -1.019346 2 6 0 -0.798014 -0.673396 -1.020643 3 6 0 -2.407778 -0.000712 0.459721 4 8 0 -1.792722 1.165476 -0.157024 5 1 0 -0.346288 1.447111 -1.605241 6 1 0 -0.345529 -1.444377 -1.607460 7 1 0 -2.160827 -0.001688 1.529585 8 8 0 -1.792473 -1.165644 -0.159181 9 1 0 -3.476049 -0.000596 0.210098 10 6 0 2.112463 -0.726099 -0.710126 11 6 0 1.305184 -1.389296 0.143346 12 6 0 0.815563 -0.772408 1.422143 13 6 0 0.815209 0.769874 1.423410 14 6 0 1.303551 1.389229 0.145306 15 6 0 2.111706 0.728253 -0.709076 16 1 0 2.657916 -1.228598 -1.503801 17 1 0 1.092949 -2.451449 0.032954 18 1 0 -0.186699 -1.162250 1.687693 19 1 0 -0.186964 1.158808 1.690563 20 1 0 1.090102 2.451315 0.036585 21 1 0 2.656660 1.232516 -1.501963 22 1 0 1.501009 -1.133895 2.221827 23 1 0 1.501279 1.130334 2.223045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348407 0.000000 3 C 2.288084 2.288083 0.000000 4 O 1.404793 2.262019 1.455563 0.000000 5 H 1.069364 2.245520 3.257300 2.066113 0.000000 6 H 2.245550 1.069350 3.257342 3.318052 2.891489 7 H 2.968504 2.968521 1.097996 2.083848 3.901116 8 O 2.262009 1.404768 1.455578 2.331121 3.317986 9 H 3.023149 3.023120 1.097048 2.080407 3.897014 10 C 3.245006 2.927469 4.725179 4.374294 3.401402 11 C 3.168121 2.508152 3.976726 4.026674 3.718888 12 C 3.264931 2.929272 3.451333 3.612799 3.929532 13 C 2.928959 3.264799 3.451108 3.074993 3.313677 14 C 2.506678 3.167086 3.975520 3.119035 2.406188 15 C 2.926779 3.244714 4.724745 3.967429 2.713228 16 H 3.975225 3.533432 5.569954 5.230065 4.024295 17 H 3.802384 2.801300 4.294570 4.630911 4.466974 18 H 3.328271 2.819178 2.791107 3.376478 4.204480 19 H 2.819777 3.328812 2.791321 2.447873 3.312224 20 H 2.799202 3.800860 4.292628 3.162522 2.401507 21 H 3.532570 3.974788 5.569344 4.648694 3.012378 22 H 4.366144 4.001397 4.434833 4.668480 4.971977 23 H 4.000942 4.365971 4.435009 4.064039 4.262585 6 7 8 9 10 6 H 0.000000 7 H 3.900989 0.000000 8 O 2.066120 2.083845 0.000000 9 H 3.897201 1.863023 2.080417 0.000000 10 C 2.713459 4.878738 3.968030 5.710047 0.000000 11 C 2.406909 3.982506 3.120420 4.979270 1.349053 12 C 3.313333 3.076435 3.075235 4.525780 2.496130 13 C 3.928918 3.076260 3.612593 4.525555 2.910804 14 C 3.717658 3.981557 4.025600 4.977991 2.420891 15 C 3.400798 4.878418 4.373997 5.709563 1.454352 16 H 3.012970 5.824691 4.649508 6.486214 1.086253 17 H 2.402992 4.339159 3.164786 5.187852 2.137384 18 H 3.311020 2.295449 2.447338 3.788476 3.350509 19 H 4.204601 2.295387 3.376727 3.788677 3.821458 20 H 4.465461 4.337605 4.629250 5.185722 3.420345 21 H 4.023684 5.824236 5.229629 6.485510 2.181589 22 H 4.262575 3.894886 4.064139 5.486577 3.022668 23 H 4.971178 3.895303 4.668546 5.486780 3.524682 11 12 13 14 15 11 C 0.000000 12 C 1.501866 0.000000 13 C 2.557470 1.542283 0.000000 14 C 2.778526 2.557561 1.501875 0.000000 15 C 2.420974 2.911025 2.496024 1.349064 0.000000 16 H 2.137476 3.487624 3.994749 3.377406 2.181559 17 H 1.088761 2.196809 3.519578 3.848088 3.420377 18 H 2.159230 1.107711 2.192435 3.333144 3.821148 19 H 3.333649 2.192420 1.107696 2.159293 3.350750 20 H 3.848110 3.519593 2.196837 1.088765 2.137435 21 H 3.377488 3.994966 3.487519 2.137512 1.086244 22 H 2.103250 1.113554 2.175345 3.273695 3.525725 23 H 3.272940 2.175334 1.113571 2.103122 3.021858 16 17 18 19 20 16 H 0.000000 17 H 2.511196 0.000000 18 H 4.275731 2.457172 0.000000 19 H 4.898674 4.173703 2.321060 0.000000 20 H 4.286326 4.902766 4.173037 2.457054 0.000000 21 H 2.461115 4.286346 4.898316 4.275962 2.511315 22 H 3.902269 2.587205 1.770442 2.896201 4.218751 23 H 4.559797 4.218104 2.896864 1.770456 2.587405 21 22 23 21 H 0.000000 22 H 4.560925 0.000000 23 H 3.901414 2.264229 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): 1.8752947 0.9963879 0.9317894 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 377.4986797671 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000035 0.000000 0.000375 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340787241238E-01 A.U. after 13 cycles NFock= 12 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=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.63D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.85D-06 Max=5.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.21D-07 Max=6.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.22D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=3.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012715691 -0.000424718 -0.011960893 2 6 -0.012660685 0.000433333 -0.011915510 3 6 -0.002468025 -0.000003714 0.000659339 4 8 -0.000744189 0.001003194 0.002653230 5 1 0.000498293 0.000201126 0.000954485 6 1 0.000497347 -0.000202493 0.000952339 7 1 -0.000402196 0.000000491 0.000082329 8 8 -0.000746557 -0.001009981 0.002656641 9 1 -0.000139631 -0.000000081 -0.000222863 10 6 -0.001729561 -0.001032466 -0.001370144 11 6 0.015624341 -0.005660629 0.009395073 12 6 0.000879900 0.000157464 -0.000246373 13 6 0.000879641 -0.000152678 -0.000229006 14 6 0.015669961 0.005671496 0.009439429 15 6 -0.001740218 0.001022625 -0.001374315 16 1 -0.000585323 0.000148813 -0.000566476 17 1 0.001504779 -0.000544282 0.001085840 18 1 -0.000278575 0.000154012 -0.001152684 19 1 -0.000280714 -0.000152754 -0.001154552 20 1 0.001505240 0.000544021 0.001087117 21 1 -0.000589070 -0.000149969 -0.000569625 22 1 -0.000988077 0.000162155 0.000895589 23 1 -0.000990992 -0.000164965 0.000901032 ------------------------------------------------------------------- Cartesian Forces: Max 0.015669961 RMS 0.004494752 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 = 0.000000983 at pt 34 Maximum DWI gradient std dev = 0.006009686 at pt 35 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 1.59490 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811376 0.674474 -1.031404 2 6 0 -0.811246 -0.672850 -1.032657 3 6 0 -2.410353 -0.000715 0.460201 4 8 0 -1.793513 1.166068 -0.155025 5 1 0 -0.342777 1.449971 -1.598567 6 1 0 -0.342028 -1.447240 -1.600799 7 1 0 -2.166012 -0.001682 1.530504 8 8 0 -1.793263 -1.166242 -0.157177 9 1 0 -3.477956 -0.000599 0.207483 10 6 0 2.110875 -0.727009 -0.711578 11 6 0 1.321439 -1.394887 0.152983 12 6 0 0.816626 -0.772342 1.422167 13 6 0 0.816272 0.769812 1.423452 14 6 0 1.319851 1.394832 0.154987 15 6 0 2.110108 0.729154 -0.710531 16 1 0 2.650814 -1.226907 -1.510887 17 1 0 1.114496 -2.458612 0.047456 18 1 0 -0.190501 -1.160577 1.673123 19 1 0 -0.190794 1.157152 1.675971 20 1 0 1.111664 2.458478 0.051108 21 1 0 2.649514 1.230812 -1.509088 22 1 0 1.488686 -1.132479 2.233742 23 1 0 1.488923 1.128883 2.235031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347325 0.000000 3 C 2.288558 2.288566 0.000000 4 O 1.405098 2.262014 1.456152 0.000000 5 H 1.068949 2.246350 3.258510 2.066168 0.000000 6 H 2.246368 1.068939 3.258547 3.320610 2.897212 7 H 2.975836 2.975845 1.097839 2.084083 3.901610 8 O 2.261993 1.405083 1.456162 2.332311 3.320555 9 H 3.016822 3.016822 1.097106 2.080835 3.898117 10 C 3.256684 2.940206 4.726740 4.374670 3.397999 11 C 3.199051 2.544685 3.995544 4.044290 3.732393 12 C 3.280805 2.947206 3.454588 3.613557 3.925267 13 C 2.946973 3.280635 3.454371 3.075644 3.307357 14 C 2.543338 3.198028 3.994388 3.137112 2.417090 15 C 2.939561 3.256331 4.726299 3.967082 2.706443 16 H 3.978934 3.538579 5.568137 5.226541 4.016834 17 H 3.832643 2.839731 4.316964 4.651432 4.484424 18 H 3.326765 2.818589 2.782840 3.365271 4.188329 19 H 2.819217 3.327241 2.783019 2.433379 3.291116 20 H 2.837708 3.831103 4.315043 3.186356 2.419486 21 H 3.537718 3.978414 5.567496 4.645230 3.001640 22 H 4.383668 4.021232 4.430445 4.665014 4.970905 23 H 4.020879 4.383470 4.430618 4.060558 4.260833 6 7 8 9 10 6 H 0.000000 7 H 3.901489 0.000000 8 O 2.066177 2.084085 0.000000 9 H 3.898295 1.863218 2.080839 0.000000 10 C 2.706692 4.883113 3.967692 5.710287 0.000000 11 C 2.417771 4.000112 3.138446 4.998120 1.347863 12 C 3.307007 3.082496 3.075875 4.529291 2.495997 13 C 3.924676 3.082318 3.613360 4.529074 2.911155 14 C 3.731220 3.999192 4.043269 4.996893 2.424636 15 C 3.397388 4.882782 4.374361 5.709795 1.456164 16 H 3.002289 5.826925 4.646077 6.482164 1.086429 17 H 2.420967 4.358632 3.188599 5.211339 2.137136 18 H 3.289940 2.294781 2.432874 3.781667 3.342321 19 H 4.188432 2.294677 3.365487 3.781835 3.814202 20 H 4.482930 4.357081 4.649794 5.209235 3.424536 21 H 4.016180 5.826444 5.226069 6.481426 2.181564 22 H 4.260786 3.889738 4.060643 5.482190 3.037505 23 H 4.970150 3.890127 4.665084 5.482388 3.537466 11 12 13 14 15 11 C 0.000000 12 C 1.501075 0.000000 13 C 2.560314 1.542155 0.000000 14 C 2.789720 2.560395 1.501081 0.000000 15 C 2.424708 2.911355 2.495907 1.347871 0.000000 16 H 2.136333 3.489081 3.995345 3.379366 2.181538 17 H 1.088794 2.195920 3.522078 3.860410 3.424564 18 H 2.156777 1.108157 2.191423 3.334069 3.813882 19 H 3.334554 2.191406 1.108143 2.156834 3.342563 20 H 3.860416 3.522081 2.195946 1.088796 2.137183 21 H 3.379432 3.995543 3.488995 2.136364 1.086422 22 H 2.103898 1.113561 2.174263 3.276740 3.538444 23 H 3.276033 2.174256 1.113576 2.103782 3.036773 16 17 18 19 20 16 H 0.000000 17 H 2.511136 0.000000 18 H 4.267949 2.455750 0.000000 19 H 4.890250 4.174877 2.317731 0.000000 20 H 4.288459 4.917093 4.174222 2.455611 0.000000 21 H 2.457720 4.288468 4.889877 4.268182 2.511246 22 H 3.921952 2.584279 1.770523 2.893816 4.219125 23 H 4.575111 4.218508 2.894450 1.770536 2.584505 21 22 23 21 H 0.000000 22 H 4.576182 0.000000 23 H 3.921197 2.261363 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): 1.8672040 0.9917964 0.9280755 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 377.1173725300 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000034 0.000000 0.000235 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.370038333615E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.48D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.77D-07 Max=6.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.19D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.10D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.42D-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 -0.011419386 -0.000244602 -0.010191578 2 6 -0.011380956 0.000253623 -0.010156092 3 6 -0.002270086 -0.000002708 0.000285066 4 8 -0.001109020 0.000481265 0.002178529 5 1 -0.000020720 0.000075154 0.000264104 6 1 -0.000020921 -0.000075669 0.000263462 7 1 -0.000387686 0.000000394 0.000056944 8 8 -0.001107609 -0.000489151 0.002184712 9 1 -0.000146013 -0.000000301 -0.000180763 10 6 -0.001242119 -0.000666114 -0.001251095 11 6 0.014036132 -0.004512424 0.008202023 12 6 0.001060982 -0.000054523 0.000286860 13 6 0.001061532 0.000058292 0.000303422 14 6 0.014073329 0.004520682 0.008237498 15 6 -0.001249183 0.000658160 -0.001252854 16 1 -0.000512257 0.000119726 -0.000487927 17 1 0.001758269 -0.000521140 0.001127079 18 1 -0.000223030 0.000127134 -0.001096821 19 1 -0.000224780 -0.000125796 -0.001098436 20 1 0.001759943 0.000521536 0.001128906 21 1 -0.000515471 -0.000120828 -0.000490459 22 1 -0.000959200 0.000091643 0.000841314 23 1 -0.000961751 -0.000094353 0.000846105 ------------------------------------------------------------------- Cartesian Forces: Max 0.014073329 RMS 0.003959571 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003800926 at pt 35 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 = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 1.86465 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824656 0.674121 -1.042984 2 6 0 -0.824487 -0.672486 -1.044199 3 6 0 -2.413082 -0.000718 0.460439 4 8 0 -1.794662 1.166392 -0.153218 5 1 0 -0.344953 1.451226 -1.598040 6 1 0 -0.344207 -1.448495 -1.600276 7 1 0 -2.171446 -0.001676 1.531230 8 8 0 -1.794410 -1.166574 -0.155363 9 1 0 -3.480151 -0.000604 0.205046 10 6 0 2.109589 -0.727665 -0.713091 11 6 0 1.337756 -1.399807 0.162451 12 6 0 0.817999 -0.772413 1.422674 13 6 0 0.817646 0.769888 1.423978 14 6 0 1.336209 1.399760 0.164494 15 6 0 2.108816 0.729800 -0.712045 16 1 0 2.644099 -1.225450 -1.517582 17 1 0 1.140616 -2.466098 0.063769 18 1 0 -0.194044 -1.159017 1.657861 19 1 0 -0.194363 1.155612 1.660689 20 1 0 1.137812 2.465970 0.067449 21 1 0 2.642758 1.229341 -1.515816 22 1 0 1.475671 -1.131786 2.246104 23 1 0 1.475879 1.128153 2.247461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346607 0.000000 3 C 2.288839 2.288851 0.000000 4 O 1.405321 2.261981 1.456422 0.000000 5 H 1.068689 2.246519 3.259238 2.066470 0.000000 6 H 2.246531 1.068681 3.259270 3.321962 2.899722 7 H 2.982805 2.982804 1.097717 2.084158 3.903759 8 O 2.261957 1.405311 1.456429 2.332967 3.321915 9 H 3.010728 3.010745 1.097207 2.081131 3.897229 10 C 3.268582 2.953215 4.728654 4.375395 3.399335 11 C 3.229594 2.580755 4.014353 4.061658 3.749564 12 C 3.297006 2.965334 3.458510 3.615024 3.927053 13 C 2.965170 3.296808 3.458301 3.077160 3.308844 14 C 2.579515 3.228584 4.013241 3.155591 2.436284 15 C 2.952606 3.268180 4.728206 3.967372 2.706736 16 H 3.983199 3.544143 5.566651 5.223504 4.013165 17 H 3.866287 2.882060 4.343295 4.675246 4.507100 18 H 3.324549 2.816966 2.774816 3.354029 4.175767 19 H 2.817615 3.324969 2.774962 2.418953 3.275573 20 H 2.880116 3.864749 4.341410 3.215120 2.449928 21 H 3.543275 3.982607 5.565981 4.642341 2.997066 22 H 4.401239 4.040764 4.426094 4.661914 4.976350 23 H 4.040500 4.401024 4.426264 4.057235 4.267046 6 7 8 9 10 6 H 0.000000 7 H 3.903641 0.000000 8 O 2.066480 2.084164 0.000000 9 H 3.897399 1.863189 2.081130 0.000000 10 C 2.706992 4.887872 3.967985 5.711110 0.000000 11 C 2.436919 4.017813 3.156876 5.017151 1.346876 12 C 3.308479 3.089110 3.077376 4.533476 2.496337 13 C 3.926479 3.088930 3.614836 4.533267 2.911845 14 C 3.748436 4.016919 4.060684 5.015973 2.427799 15 C 3.398712 4.887534 4.375077 5.710612 1.457465 16 H 2.997759 5.829438 4.643217 6.478744 1.086598 17 H 2.451379 4.381390 3.217322 5.239285 2.136485 18 H 3.274416 2.294688 2.418473 3.775062 3.333796 19 H 4.175850 2.294545 3.354213 3.775200 3.806541 20 H 4.505632 4.379854 4.673644 5.237222 3.428250 21 H 4.012468 5.828932 5.222997 6.477973 2.181401 22 H 4.266954 3.884541 4.057300 5.477742 3.053194 23 H 4.975631 3.884904 4.661987 5.477936 3.551128 11 12 13 14 15 11 C 0.000000 12 C 1.500644 0.000000 13 C 2.563111 1.542301 0.000000 14 C 2.799569 2.563181 1.500649 0.000000 15 C 2.427860 2.912023 2.496262 1.346882 0.000000 16 H 2.135285 3.490700 3.996257 3.381077 2.181380 17 H 1.088843 2.195285 3.525065 3.872114 3.428274 18 H 2.154214 1.108605 2.190637 3.334540 3.806211 19 H 3.335007 2.190619 1.108593 2.154265 3.334039 20 H 3.872111 3.525059 2.195307 1.088845 2.136527 21 H 3.381129 3.996435 3.490633 2.135311 1.086592 22 H 2.105342 1.113426 2.173764 3.280438 3.552044 23 H 3.279775 2.173760 1.113440 2.105238 3.052535 16 17 18 19 20 16 H 0.000000 17 H 2.510047 0.000000 18 H 4.259448 2.455790 0.000000 19 H 4.881365 4.177214 2.314631 0.000000 20 H 4.290432 4.932071 4.176575 2.455635 0.000000 21 H 2.454792 4.290430 4.880975 4.259680 2.510147 22 H 3.941995 2.579775 1.770514 2.892043 4.219542 23 H 4.591266 4.218952 2.892649 1.770526 2.580019 21 22 23 21 H 0.000000 22 H 4.592282 0.000000 23 H 3.941332 2.259939 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): 1.8592494 0.9868362 0.9242256 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 376.7110549107 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000066 0.000000 0.000139 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396245265079E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.70D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.02D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.17D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010233618 -0.000157043 -0.008766591 2 6 -0.010207310 0.000165886 -0.008740356 3 6 -0.002187528 -0.000002100 0.000128025 4 8 -0.001339827 0.000227967 0.001729896 5 1 -0.000299899 0.000026923 -0.000101958 6 1 -0.000299886 -0.000026901 -0.000102031 7 1 -0.000356507 0.000000345 0.000040506 8 8 -0.001335737 -0.000235901 0.001738248 9 1 -0.000150077 -0.000000372 -0.000153063 10 6 -0.000926471 -0.000454625 -0.001163276 11 6 0.012615211 -0.003511930 0.007237897 12 6 0.001179447 -0.000113439 0.000571417 13 6 0.001180326 0.000116489 0.000585983 14 6 0.012645503 0.003517935 0.007266193 15 6 -0.000931168 0.000448142 -0.001163147 16 1 -0.000423531 0.000090175 -0.000402942 17 1 0.001810900 -0.000446421 0.001107179 18 1 -0.000166232 0.000113763 -0.001016930 19 1 -0.000167596 -0.000112359 -0.001018268 20 1 0.001813102 0.000447016 0.001109066 21 1 -0.000426099 -0.000091067 -0.000404766 22 1 -0.000895436 0.000043847 0.000757440 23 1 -0.000897569 -0.000046331 0.000761478 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645503 RMS 0.003508589 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 = 0.000000106 at pt 32 Maximum DWI gradient std dev = 0.003313106 at pt 36 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 = 0.26996 NET REACTION COORDINATE UP TO THIS POINT = 2.13461 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837892 0.673871 -1.054136 2 6 0 -0.837693 -0.672225 -1.055320 3 6 0 -2.416025 -0.000721 0.460554 4 8 0 -1.796138 1.166565 -0.151642 5 1 0 -0.350845 1.451727 -1.601378 6 1 0 -0.350101 -1.448991 -1.603614 7 1 0 -2.176954 -0.001671 1.531808 8 8 0 -1.795880 -1.166754 -0.153779 9 1 0 -3.482631 -0.000610 0.202753 10 6 0 2.108531 -0.728153 -0.714667 11 6 0 1.354078 -1.404025 0.171794 12 6 0 0.819668 -0.772517 1.423518 13 6 0 0.819316 0.769995 1.424840 14 6 0 1.352568 1.403985 0.173872 15 6 0 2.107753 0.730280 -0.713621 16 1 0 2.638013 -1.224274 -1.523697 17 1 0 1.169501 -2.473339 0.081253 18 1 0 -0.197159 -1.157496 1.642277 19 1 0 -0.197502 1.154115 1.645088 20 1 0 1.166732 2.473220 0.084964 21 1 0 2.636636 1.228155 -1.521957 22 1 0 1.462405 -1.131632 2.258484 23 1 0 1.462586 1.127962 2.259905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346097 0.000000 3 C 2.289075 2.289088 0.000000 4 O 1.405516 2.261945 1.456571 0.000000 5 H 1.068526 2.246413 3.259776 2.066863 0.000000 6 H 2.246422 1.068521 3.259803 3.322706 2.900719 7 H 2.989406 2.989396 1.097606 2.084178 3.906903 8 O 2.261921 1.405510 1.456577 2.333319 3.322666 9 H 3.004886 3.004914 1.097320 2.081382 3.895158 10 C 3.280597 2.966379 4.730951 4.376458 3.403918 11 C 3.259645 2.616333 4.033152 4.078774 3.769114 12 C 3.313354 2.983545 3.463044 3.617127 3.932856 13 C 2.983438 3.313136 3.462843 3.079475 3.315424 14 C 2.615183 3.258651 4.032081 3.174378 2.460774 15 C 2.965797 3.280156 4.730498 3.968189 2.711697 16 H 3.988152 3.550305 5.565755 5.221143 4.012516 17 H 3.901751 2.926540 4.371922 4.700867 4.533083 18 H 3.321910 2.814747 2.767302 3.343073 4.165689 19 H 2.815412 3.322283 2.767420 2.405002 3.263684 20 H 2.924674 3.900229 4.370080 3.246833 2.488019 21 H 3.549427 3.987500 5.565058 4.640155 2.996888 22 H 4.418671 4.059902 4.421960 4.659240 4.985996 23 H 4.059712 4.418446 4.422127 4.054174 4.278184 6 7 8 9 10 6 H 0.000000 7 H 3.906788 0.000000 8 O 2.066872 2.084187 0.000000 9 H 3.895319 1.863111 2.081378 0.000000 10 C 2.711955 4.892831 3.968802 5.712448 0.000000 11 C 2.461365 4.035395 3.175615 5.036296 1.346037 12 C 3.315042 3.096074 3.079672 4.538269 2.496992 13 C 3.932298 3.095891 3.616944 4.538070 2.912732 14 C 3.768025 4.034524 4.077840 5.035163 2.430431 15 C 3.403285 4.892485 4.376129 5.711946 1.458433 16 H 2.997617 5.832218 4.641055 6.476130 1.086746 17 H 2.489428 4.405906 3.248983 5.269865 2.135636 18 H 3.262540 2.295152 2.404540 3.768944 3.325015 19 H 4.165755 2.294974 3.343227 3.769058 3.798574 20 H 4.531646 4.404393 4.699306 5.267854 3.431498 21 H 4.011780 5.831689 5.220604 6.475332 2.181227 22 H 4.278048 3.879408 4.054216 5.473447 3.069185 23 H 4.985308 3.879748 4.659312 5.473638 3.565177 11 12 13 14 15 11 C 0.000000 12 C 1.500403 0.000000 13 C 2.565630 1.542512 0.000000 14 C 2.808012 2.565689 1.500408 0.000000 15 C 2.430482 2.912889 2.496930 1.346041 0.000000 16 H 2.134359 3.492354 3.997328 3.382581 2.181211 17 H 1.088898 2.194733 3.528040 3.882749 3.431518 18 H 2.151611 1.109055 2.189914 3.334525 3.798233 19 H 3.334978 2.189895 1.109043 2.151657 3.325258 20 H 3.882739 3.528029 2.194753 1.088899 2.135672 21 H 3.382620 3.997485 3.492303 2.134381 1.086741 22 H 2.107180 1.113213 2.173639 3.284361 3.566033 23 H 3.283738 2.173639 1.113225 2.107090 3.068591 16 17 18 19 20 16 H 0.000000 17 H 2.508496 0.000000 18 H 4.250417 2.456827 0.000000 19 H 4.872174 4.180036 2.311613 0.000000 20 H 4.292309 4.946561 4.179417 2.456656 0.000000 21 H 2.452430 4.292298 4.871766 4.250647 2.508585 22 H 3.961758 2.574161 1.770462 2.890706 4.219783 23 H 4.607633 4.219217 2.891286 1.770473 2.574416 21 22 23 21 H 0.000000 22 H 4.608595 0.000000 23 H 3.961176 2.259594 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): 1.8515803 0.9815996 0.9202731 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 376.2907958598 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000074 0.000000 0.000084 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.419794166283E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.52D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.98D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=3.31D-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 -0.009168447 -0.000105439 -0.007582668 2 6 -0.009150804 0.000113647 -0.007564224 3 6 -0.002118254 -0.000001686 0.000048596 4 8 -0.001500286 0.000095167 0.001326384 5 1 -0.000434725 0.000008416 -0.000274307 6 1 -0.000434746 -0.000008114 -0.000274310 7 1 -0.000321445 0.000000319 0.000028450 8 8 -0.001494309 -0.000102458 0.001336164 9 1 -0.000151460 -0.000000384 -0.000128484 10 6 -0.000696926 -0.000324696 -0.001071946 11 6 0.011326394 -0.002680842 0.006417892 12 6 0.001262052 -0.000109787 0.000714580 13 6 0.001263033 0.000112256 0.000726834 14 6 0.011351064 0.002685046 0.006440381 15 6 -0.000699848 0.000319428 -0.001070443 16 1 -0.000341342 0.000063912 -0.000326828 17 1 0.001751257 -0.000355661 0.001048232 18 1 -0.000111029 0.000102917 -0.000924746 19 1 -0.000112061 -0.000101492 -0.000925810 20 1 0.001753596 0.000356235 0.001049959 21 1 -0.000343260 -0.000064576 -0.000328013 22 1 -0.000813370 0.000016036 0.000665503 23 1 -0.000815082 -0.000018245 0.000668805 ------------------------------------------------------------------- Cartesian Forces: Max 0.011351064 RMS 0.003117741 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 = 0.000000083 at pt 72 Maximum DWI gradient std dev = 0.003699293 at pt 72 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 = 0.27005 NET REACTION COORDINATE UP TO THIS POINT = 2.40466 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851112 0.673686 -1.064924 2 6 0 -0.850891 -0.672028 -1.066085 3 6 0 -2.419197 -0.000723 0.460589 4 8 0 -1.797945 1.166641 -0.150319 5 1 0 -0.359153 1.451887 -1.607052 6 1 0 -0.358411 -1.449144 -1.609289 7 1 0 -2.182456 -0.001665 1.532251 8 8 0 -1.797680 -1.166838 -0.152444 9 1 0 -3.485397 -0.000617 0.200630 10 6 0 2.107670 -0.728526 -0.716284 11 6 0 1.370410 -1.407579 0.181052 12 6 0 0.821645 -0.772606 1.424612 13 6 0 0.821295 0.770087 1.425951 14 6 0 1.368934 1.407545 0.183161 15 6 0 2.106889 0.730645 -0.715235 16 1 0 2.632573 -1.223377 -1.529231 17 1 0 1.200037 -2.480026 0.099463 18 1 0 -0.199723 -1.156014 1.626606 19 1 0 -0.200085 1.152659 1.629402 20 1 0 1.197308 2.479916 0.103205 21 1 0 2.631168 1.227249 -1.527510 22 1 0 1.449180 -1.131836 2.270677 23 1 0 1.449337 1.128129 2.272157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345715 0.000000 3 C 2.289302 2.289315 0.000000 4 O 1.405702 2.261911 1.456675 0.000000 5 H 1.068422 2.246212 3.260214 2.067259 0.000000 6 H 2.246218 1.068418 3.260238 3.323129 2.901032 7 H 2.995645 2.995629 1.097500 2.084185 3.910559 8 O 2.261889 1.405698 1.456679 2.333480 3.323096 9 H 2.999295 2.999330 1.097434 2.081622 3.892414 10 C 3.292741 2.979705 4.733630 4.377877 3.410702 11 C 3.289267 2.651521 4.051975 4.095716 3.790152 12 C 3.329815 3.001843 3.468169 3.619853 3.941274 13 C 3.001782 3.329586 3.467976 3.082580 3.325270 14 C 2.650447 3.288292 4.050940 3.193488 2.488597 15 C 2.979144 3.292272 4.733172 3.969503 2.719723 16 H 3.993806 3.557107 5.565486 5.219490 4.014165 17 H 3.938135 2.972148 4.401841 4.727416 4.561054 18 H 3.319103 2.812267 2.760500 3.332642 4.157296 19 H 2.812942 3.319440 2.760592 2.391811 3.254148 20 H 2.970356 3.936637 4.400046 3.280321 2.530690 21 H 3.556219 3.993107 5.564768 4.638683 2.999802 22 H 4.435931 4.078693 4.418164 4.657042 4.998248 23 H 4.078565 4.435704 4.418330 4.051508 4.292286 6 7 8 9 10 6 H 0.000000 7 H 3.910448 0.000000 8 O 2.067267 2.084196 0.000000 9 H 3.892568 1.863027 2.081615 0.000000 10 C 2.719983 4.897899 3.970113 5.714280 0.000000 11 C 2.489151 4.052799 3.194678 5.055570 1.345318 12 C 3.324875 3.103314 3.082757 4.543645 2.497847 13 C 3.940732 3.103130 3.619674 4.543456 2.913721 14 C 3.789099 4.051948 4.094817 5.054479 2.432598 15 C 3.410062 4.897546 4.377538 5.713775 1.459171 16 H 3.000561 5.835216 4.639599 6.474343 1.086868 17 H 2.532057 4.431298 3.282412 5.301980 2.134712 18 H 3.253018 2.296226 2.391360 3.763510 3.316013 19 H 4.157351 2.296017 3.332769 3.763603 3.790361 20 H 4.559650 4.429811 4.725900 5.300025 3.434300 21 H 4.013396 5.834667 5.218923 6.473523 2.181098 22 H 4.292111 3.874447 4.051524 5.469443 3.085159 23 H 4.997591 3.874766 4.657111 5.469634 3.579294 11 12 13 14 15 11 C 0.000000 12 C 1.500258 0.000000 13 C 2.567786 1.542693 0.000000 14 C 2.815126 2.567836 1.500263 0.000000 15 C 2.432640 2.913857 2.497796 1.345321 0.000000 16 H 2.133555 3.493972 3.998465 3.383906 2.181086 17 H 1.088956 2.194193 3.530757 3.892138 3.434316 18 H 2.149005 1.109502 2.189202 3.334074 3.790008 19 H 3.334515 2.189181 1.109492 2.149047 3.316256 20 H 3.892126 3.530742 2.194211 1.088957 2.134744 21 H 3.383935 3.998602 3.493933 2.133574 1.086864 22 H 2.109211 1.112957 2.173732 3.288255 3.580096 23 H 3.287668 2.173734 1.112967 2.109133 3.084620 16 17 18 19 20 16 H 0.000000 17 H 2.506785 0.000000 18 H 4.240960 2.458556 0.000000 19 H 4.862763 4.182996 2.308675 0.000000 20 H 4.294090 4.959944 4.182396 2.458373 0.000000 21 H 2.450627 4.294073 4.862338 4.241186 2.506863 22 H 3.980967 2.567851 1.770394 2.889676 4.219731 23 H 4.623870 4.219186 2.890233 1.770404 2.568112 21 22 23 21 H 0.000000 22 H 4.624781 0.000000 23 H 3.980454 2.259965 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): 1.8442595 0.9761286 0.9162206 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 375.8623299238 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000066 0.000000 0.000055 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.440900393044E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.37D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=3.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.62D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.10D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.25D-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 -0.008206178 -0.000071624 -0.006564786 2 6 -0.008194677 0.000078937 -0.006552489 3 6 -0.002036763 -0.000001387 -0.000002834 4 8 -0.001624344 0.000019062 0.000967432 5 1 -0.000488419 0.000001588 -0.000343084 6 1 -0.000488565 -0.000001164 -0.000343209 7 1 -0.000285572 0.000000303 0.000018586 8 8 -0.001617109 -0.000025357 0.000977922 9 1 -0.000150637 -0.000000376 -0.000104976 10 6 -0.000509494 -0.000240710 -0.000961092 11 6 0.010142047 -0.002008706 0.005688415 12 6 0.001325644 -0.000088499 0.000779479 13 6 0.001326636 0.000090458 0.000789517 14 6 0.010162149 0.002011541 0.005706179 15 6 -0.000510963 0.000236474 -0.000958651 16 1 -0.000272830 0.000043188 -0.000263568 17 1 0.001633771 -0.000266810 0.000966551 18 1 -0.000059491 0.000091919 -0.000827479 19 1 -0.000060254 -0.000090524 -0.000828295 20 1 0.001636042 0.000267274 0.000968041 21 1 -0.000274151 -0.000043655 -0.000264237 22 1 -0.000722759 0.000001730 0.000574968 23 1 -0.000724083 -0.000003661 0.000577612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010162149 RMS 0.002770942 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 = 0.000000181 at pt 70 Maximum DWI gradient std dev = 0.004284309 at pt 72 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 2.67474 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864359 0.673544 -1.075393 2 6 0 -0.864122 -0.671874 -1.076537 3 6 0 -2.422603 -0.000726 0.460552 4 8 0 -1.800117 1.166650 -0.149269 5 1 0 -0.369109 1.451897 -1.614161 6 1 0 -0.368372 -1.449144 -1.616403 7 1 0 -2.187895 -0.001659 1.532556 8 8 0 -1.799842 -1.166855 -0.151380 9 1 0 -3.488461 -0.000624 0.198724 10 6 0 2.107013 -0.728815 -0.717899 11 6 0 1.386766 -1.410530 0.190247 12 6 0 0.823964 -0.772665 1.425909 13 6 0 0.823616 0.770148 1.427263 14 6 0 1.385321 1.410501 0.192383 15 6 0 2.106231 0.730928 -0.716846 16 1 0 2.627712 -1.222721 -1.534250 17 1 0 1.231548 -2.486011 0.118084 18 1 0 -0.201632 -1.154587 1.611017 19 1 0 -0.202012 1.151260 1.613801 20 1 0 1.228862 2.485910 0.121855 21 1 0 2.626287 1.226586 -1.532539 22 1 0 1.436222 -1.132265 2.282579 23 1 0 1.436359 1.128521 2.284111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345419 0.000000 3 C 2.289518 2.289530 0.000000 4 O 1.405881 2.261876 1.456756 0.000000 5 H 1.068352 2.245992 3.260580 2.067621 0.000000 6 H 2.245996 1.068350 3.260602 3.323365 2.901041 7 H 3.001508 3.001488 1.097397 2.084192 3.914414 8 O 2.261857 1.405878 1.456760 2.333506 3.323339 9 H 2.993959 2.993997 1.097546 2.081858 3.889309 10 C 3.305066 2.993243 4.736695 4.379702 3.419059 11 C 3.318550 2.686420 4.070861 4.112585 3.812148 12 C 3.346411 3.020271 3.473903 3.623249 3.951471 13 C 3.020245 3.346178 3.473717 3.086526 3.337309 14 C 2.685409 3.317595 4.069860 3.212974 2.518599 15 C 2.992699 3.304577 4.736234 3.971341 2.729886 16 H 4.000116 3.564525 5.565805 5.218518 4.017574 17 H 3.974922 3.018286 4.432465 4.754409 4.590195 18 H 3.316334 2.809778 2.754574 3.322936 4.150130 19 H 2.810459 3.316644 2.754646 2.379620 3.246236 20 H 3.016562 3.973453 4.430719 3.314916 2.576131 21 H 3.563628 3.999381 5.565069 4.637896 3.004967 22 H 4.453043 4.097219 4.414826 4.655404 5.012154 23 H 4.097143 4.452819 4.414992 4.049392 4.308226 6 7 8 9 10 6 H 0.000000 7 H 3.914310 0.000000 8 O 2.067628 2.084205 0.000000 9 H 3.889453 1.862950 2.081850 0.000000 10 C 2.730149 4.903013 3.971944 5.716623 0.000000 11 C 2.519124 4.070002 3.214119 5.075012 1.344701 12 C 3.336908 3.110807 3.086679 4.549620 2.498810 13 C 3.950949 3.110623 3.623069 4.549440 2.914742 14 C 3.811130 4.069169 4.111715 5.073959 2.434363 15 C 3.418417 4.902654 4.379353 5.716118 1.459744 16 H 3.005751 5.838353 4.638824 6.473352 1.086968 17 H 2.577457 4.457054 3.316943 5.334992 2.133786 18 H 3.245120 2.297965 2.379174 3.758916 3.306807 19 H 4.150180 2.297728 3.323038 3.758993 3.781944 20 H 4.588829 4.455593 4.752936 5.333095 3.436684 21 H 4.016783 5.837786 5.217929 6.472516 2.181027 22 H 4.308019 3.869758 4.049378 5.465854 3.100903 23 H 5.011529 3.870060 4.655467 5.466046 3.593263 11 12 13 14 15 11 C 0.000000 12 C 1.500160 0.000000 13 C 2.569573 1.542814 0.000000 14 C 2.821032 2.569615 1.500164 0.000000 15 C 2.434397 2.914858 2.498768 1.344703 0.000000 16 H 2.132864 3.495511 3.999606 3.385063 2.181017 17 H 1.089017 2.193647 3.533119 3.900252 3.436695 18 H 2.146416 1.109945 2.188494 3.333259 3.781579 19 H 3.333690 2.188473 1.109935 2.146454 3.307050 20 H 3.900239 3.533102 2.193662 1.089017 2.133813 21 H 3.385083 3.999723 3.495481 2.132880 1.086964 22 H 2.111334 1.112679 2.173943 3.291985 3.594016 23 H 3.291430 2.173947 1.112688 2.111266 3.100411 16 17 18 19 20 16 H 0.000000 17 H 2.505071 0.000000 18 H 4.231138 2.460801 0.000000 19 H 4.853179 4.185929 2.305849 0.000000 20 H 4.295743 4.971923 4.185348 2.460609 0.000000 21 H 2.449308 4.295722 4.852737 4.231360 2.505138 22 H 3.999501 2.561163 1.770327 2.888868 4.219350 23 H 4.639778 4.218822 2.889404 1.770337 2.561427 21 22 23 21 H 0.000000 22 H 4.640642 0.000000 23 H 3.999045 2.260787 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): 1.8373064 0.9704365 0.9120535 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 375.4278656444 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000050 0.000000 0.000040 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.459730353133E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.22D-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=4.08D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.54D-06 Max=3.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=6.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.07D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-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 -0.007327741 -0.000048336 -0.005669095 2 6 -0.007320540 0.000054656 -0.005661363 3 6 -0.001942371 -0.000001166 -0.000040993 4 8 -0.001727596 -0.000026034 0.000648707 5 1 -0.000498522 -0.000000763 -0.000359716 6 1 -0.000498810 0.000001221 -0.000360001 7 1 -0.000249859 0.000000283 0.000010148 8 8 -0.001719630 0.000020856 0.000659278 9 1 -0.000148310 -0.000000361 -0.000082222 10 6 -0.000343264 -0.000184295 -0.000828870 11 6 0.009043129 -0.001476151 0.005020909 12 6 0.001379229 -0.000067545 0.000800413 13 6 0.001380209 0.000069045 0.000808490 14 6 0.009059522 0.001477977 0.005034842 15 6 -0.000343503 0.000180937 -0.000825864 16 1 -0.000217654 0.000028182 -0.000212076 17 1 0.001488981 -0.000187549 0.000873136 18 1 -0.000013028 0.000080960 -0.000729427 19 1 -0.000013580 -0.000079636 -0.000730035 20 1 0.001491079 0.000187883 0.000874374 21 1 -0.000218465 -0.000028497 -0.000212358 22 1 -0.000629144 -0.000004694 0.000489818 23 1 -0.000630135 0.000003028 0.000491906 ------------------------------------------------------------------- Cartesian Forces: Max 0.009059522 RMS 0.002458459 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 = 0.000000230 at pt 69 Maximum DWI gradient std dev = 0.004906168 at pt 36 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 2.94483 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877665 0.673433 -1.085569 2 6 0 -0.877418 -0.671752 -1.086701 3 6 0 -2.426252 -0.000728 0.460449 4 8 0 -1.802703 1.166610 -0.148520 5 1 0 -0.380284 1.451836 -1.622203 6 1 0 -0.379556 -1.449073 -1.624454 7 1 0 -2.193216 -0.001653 1.532716 8 8 0 -1.802416 -1.166822 -0.150616 9 1 0 -3.491843 -0.000633 0.197091 10 6 0 2.106584 -0.729042 -0.719458 11 6 0 1.403153 -1.412945 0.199379 12 6 0 0.826679 -0.772695 1.427387 13 6 0 0.826332 0.770181 1.428755 14 6 0 1.401737 1.412918 0.201538 15 6 0 2.105803 0.731149 -0.718399 16 1 0 2.623362 -1.222258 -1.538817 17 1 0 1.263599 -2.491235 0.136876 18 1 0 -0.202797 -1.153225 1.595659 19 1 0 -0.203192 1.149927 1.598434 20 1 0 1.260956 2.491142 0.140675 21 1 0 2.621924 1.226118 -1.537111 22 1 0 1.423735 -1.132833 2.294125 23 1 0 1.423857 1.129054 2.295704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345186 0.000000 3 C 2.289713 2.289724 0.000000 4 O 1.406051 2.261838 1.456823 0.000000 5 H 1.068305 2.245781 3.260884 2.067939 0.000000 6 H 2.245784 1.068304 3.260903 3.323482 2.900911 7 H 3.006963 3.006942 1.097298 2.084201 3.918273 8 O 2.261822 1.406048 1.456827 2.333433 3.323462 9 H 2.988897 2.988936 1.097653 2.082089 3.886038 10 C 3.317637 3.007061 4.740171 4.382008 3.428658 11 C 3.347566 2.721098 4.089848 4.129486 3.834812 12 C 3.363186 3.038877 3.480296 3.627400 3.962991 13 C 3.038879 3.362952 3.480117 3.091403 3.350958 14 C 2.720139 3.346633 4.088878 3.232900 2.550126 15 C 3.006531 3.317135 4.739709 3.973765 2.741693 16 H 4.007027 3.572523 5.566668 5.218205 4.022390 17 H 4.011796 3.064574 4.463443 4.781578 4.620013 18 H 3.313776 2.807488 2.749673 3.314136 4.143970 19 H 2.808172 3.314068 2.749729 2.368662 3.239601 20 H 3.062913 4.010361 4.461745 3.350227 2.623273 21 H 3.571620 4.006266 5.565920 4.637784 3.011883 22 H 4.470052 4.115566 4.412077 4.654444 5.027189 23 H 4.115531 4.469836 4.412245 4.048003 4.325403 6 7 8 9 10 6 H 0.000000 7 H 3.918176 0.000000 8 O 2.067945 2.084214 0.000000 9 H 3.886172 1.862882 2.082080 0.000000 10 C 2.741962 4.908122 3.974357 5.719530 0.000000 11 C 2.550631 4.086980 3.233999 5.094666 1.344172 12 C 3.350556 3.118551 3.091532 4.556241 2.499802 13 C 3.962491 3.118365 3.627217 4.556071 2.915738 14 C 3.833829 4.086163 4.128640 5.093649 2.435783 15 C 3.428019 4.907757 4.381649 5.719026 1.460191 16 H 3.012688 5.841541 4.638716 6.473134 1.087047 17 H 2.624565 4.482851 3.352189 5.368515 2.132898 18 H 3.238502 2.300401 2.368215 3.755301 3.297414 19 H 4.144021 2.300141 3.314214 3.755366 3.773356 20 H 4.618685 4.481418 4.780146 5.366677 3.438677 21 H 4.021586 5.840961 5.217597 6.472288 2.181005 22 H 4.325173 3.865442 4.047958 5.462814 3.116249 23 H 5.026597 3.865729 4.654499 5.463009 3.606915 11 12 13 14 15 11 C 0.000000 12 C 1.500083 0.000000 13 C 2.571017 1.542876 0.000000 14 C 2.825865 2.571051 1.500087 0.000000 15 C 2.435810 2.915837 2.499768 1.344174 0.000000 16 H 2.132274 3.496934 4.000701 3.386054 2.180998 17 H 1.089078 2.193103 3.535107 3.907131 3.438685 18 H 2.143859 1.110378 2.187797 3.332146 3.772979 19 H 3.332569 2.187776 1.110369 2.143894 3.297658 20 H 3.907117 3.535090 2.193116 1.089078 2.132921 21 H 3.386067 4.000801 3.496911 2.132288 1.087044 22 H 2.113492 1.112389 2.174216 3.295490 3.607623 23 H 3.294961 2.174223 1.112397 2.113433 3.115798 16 17 18 19 20 16 H 0.000000 17 H 2.503438 0.000000 18 H 4.221005 2.463460 0.000000 19 H 4.843451 4.188757 2.303154 0.000000 20 H 4.297230 4.982379 4.188194 2.463261 0.000000 21 H 2.448378 4.297207 4.842992 4.221224 2.503494 22 H 4.017280 2.554334 1.770276 2.888230 4.218654 23 H 4.655216 4.218141 2.888748 1.770285 2.554598 21 22 23 21 H 0.000000 22 H 4.656036 0.000000 23 H 4.016871 2.261888 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): 1.8307198 0.9645207 0.9077466 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 374.9874767978 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000029 0.000000 0.000032 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476438704518E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.12D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.39D-06 Max=3.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.94D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-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 -0.006520231 -0.000031986 -0.004872176 2 6 -0.006515996 0.000037331 -0.004867658 3 6 -0.001839283 -0.000001001 -0.000069327 4 8 -0.001815815 -0.000051181 0.000367081 5 1 -0.000485583 -0.000001489 -0.000350683 6 1 -0.000485982 0.000001932 -0.000351090 7 1 -0.000214908 0.000000259 0.000002937 8 8 -0.001807574 0.000047095 0.000377231 9 1 -0.000145009 -0.000000345 -0.000060173 10 6 -0.000188807 -0.000145431 -0.000680733 11 6 0.008018013 -0.001062211 0.004401695 12 6 0.001426146 -0.000052060 0.000795828 13 6 0.001427113 0.000053154 0.000802235 14 6 0.008031392 0.001063310 0.004412551 15 6 -0.000188031 0.000142808 -0.000677470 16 1 -0.000172845 0.000017977 -0.000169784 17 1 0.001333323 -0.000120575 0.000775016 18 1 0.000027463 0.000070717 -0.000633177 19 1 0.000027075 -0.000069492 -0.000633620 20 1 0.001335202 0.000120792 0.000776019 21 1 -0.000173243 -0.000018185 -0.000169790 22 1 -0.000535851 -0.000006924 0.000411729 23 1 -0.000536570 0.000005505 0.000413359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008031392 RMS 0.002174801 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= -0.0000023582 Current lowest Hessian eigenvalue = 0.0000061477 Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000252 at pt 69 Maximum DWI gradient std dev = 0.005537848 at pt 36 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.21492 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891057 0.673346 -1.095461 2 6 0 -0.890802 -0.671654 -1.096586 3 6 0 -2.430157 -0.000730 0.460281 4 8 0 -1.805767 1.166535 -0.148102 5 1 0 -0.392441 1.451743 -1.630895 6 1 0 -0.391724 -1.448969 -1.633158 7 1 0 -2.198354 -0.001647 1.532718 8 8 0 -1.805467 -1.166752 -0.150182 9 1 0 -3.495575 -0.000641 0.195805 10 6 0 2.106431 -0.729220 -0.720900 11 6 0 1.419562 -1.414889 0.208431 12 6 0 0.829853 -0.772701 1.429039 13 6 0 0.829509 0.770189 1.430418 14 6 0 1.418172 1.414864 0.210612 15 6 0 2.105653 0.731322 -0.719834 16 1 0 2.619486 -1.221942 -1.542974 17 1 0 1.295864 -2.495688 0.155637 18 1 0 -0.203135 -1.151928 1.580685 19 1 0 -0.203543 1.148659 1.583452 20 1 0 1.293263 2.495603 0.159462 21 1 0 2.618043 1.225798 -1.541266 22 1 0 1.411928 -1.133488 2.305267 23 1 0 1.412038 1.129675 2.306888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345000 0.000000 3 C 2.289878 2.289888 0.000000 4 O 1.406207 2.261796 1.456881 0.000000 5 H 1.068274 2.245588 3.261133 2.068214 0.000000 6 H 2.245589 1.068273 3.261150 3.323518 2.900713 7 H 3.011970 3.011949 1.097202 2.084210 3.922004 8 O 2.261782 1.406206 1.456884 2.333288 3.323503 9 H 2.984149 2.984187 1.097754 2.082312 3.882743 10 C 3.330528 3.021235 4.744104 4.384892 3.439339 11 C 3.376362 2.755585 4.108968 4.146519 3.857986 12 C 3.380190 3.057719 3.487421 3.632425 3.975595 13 C 3.057742 3.379960 3.487249 3.097337 3.365905 14 C 2.754670 3.375453 4.108026 3.253325 2.582794 15 C 3.020716 3.330019 4.743643 3.976870 2.754907 16 H 4.014510 3.581089 5.568060 5.218558 4.028402 17 H 4.048536 3.110735 4.494537 4.808768 4.650191 18 H 3.311588 2.805588 2.745940 3.306418 4.138742 19 H 2.806274 3.311868 2.745983 2.359178 3.234126 20 H 3.109132 4.047136 4.492887 3.386002 2.671446 21 H 3.580185 4.013734 5.567305 4.638373 3.020281 22 H 4.487019 4.133819 4.410072 4.654319 5.043069 23 H 4.133819 4.486813 4.410242 4.047543 4.343502 6 7 8 9 10 6 H 0.000000 7 H 3.921916 0.000000 8 O 2.068220 2.084222 0.000000 9 H 3.882866 1.862825 2.082303 0.000000 10 C 2.755183 4.913179 3.977449 5.723080 0.000000 11 C 2.583287 4.103695 3.254380 5.114571 1.343721 12 C 3.365508 3.126550 3.097439 4.563582 2.500755 13 C 3.975119 3.126364 3.632236 4.563420 2.916664 14 C 3.857039 4.102893 4.145692 5.113588 2.436906 15 C 3.438709 4.912811 4.384524 5.722580 1.460543 16 H 3.021103 5.844706 4.639302 6.473708 1.087109 17 H 2.672707 4.508454 3.387898 5.402292 2.132075 18 H 3.233046 2.303551 2.358726 3.752800 3.287867 19 H 4.138800 2.303270 3.306475 3.752857 3.764631 20 H 4.648905 4.507048 4.807375 5.400512 3.440314 21 H 4.027595 5.844115 5.217935 6.472858 2.181019 22 H 4.343257 3.861611 4.047465 5.460472 3.131047 23 H 5.042512 3.861886 4.654364 5.460673 3.620107 11 12 13 14 15 11 C 0.000000 12 C 1.500015 0.000000 13 C 2.572155 1.542891 0.000000 14 C 2.829755 2.572183 1.500019 0.000000 15 C 2.436928 2.916746 2.500728 1.343723 0.000000 16 H 2.131774 3.498208 4.001707 3.386881 2.181014 17 H 1.089135 2.192579 3.536737 3.912850 3.440320 18 H 2.141349 1.110799 2.187114 3.330789 3.764242 19 H 3.331206 2.187093 1.110790 2.141381 3.288112 20 H 3.912838 3.536720 2.192590 1.089135 2.132094 21 H 3.386890 4.001791 3.498191 2.131786 1.087106 22 H 2.115648 1.112094 2.174525 3.298745 3.620775 23 H 3.298240 2.174533 1.112101 2.115596 3.130629 16 17 18 19 20 16 H 0.000000 17 H 2.501935 0.000000 18 H 4.210621 2.466465 0.000000 19 H 4.833609 4.191437 2.300589 0.000000 20 H 4.298522 4.991293 4.190891 2.466259 0.000000 21 H 2.447741 4.298499 4.833136 4.210838 2.501983 22 H 4.034226 2.547542 1.770251 2.887725 4.217684 23 H 4.670061 4.217183 2.888229 1.770260 2.547805 21 22 23 21 H 0.000000 22 H 4.670841 0.000000 23 H 4.033854 2.263163 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): 1.8244897 0.9583689 0.9032687 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 374.5399843951 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= -0.000003 0.000000 0.000028 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.491178178598E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.01D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.33D-06 Max=3.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.63D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.77D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=3.09D-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 -0.005776531 -0.000020493 -0.004161530 2 6 -0.005774247 0.000024944 -0.004159131 3 6 -0.001731069 -0.000000883 -0.000088404 4 8 -0.001889815 -0.000062413 0.000121176 5 1 -0.000460206 -0.000001635 -0.000328806 6 1 -0.000460676 0.000002041 -0.000329279 7 1 -0.000181236 0.000000230 -0.000003085 8 8 -0.001881704 0.000059312 0.000130548 9 1 -0.000141011 -0.000000326 -0.000038912 10 6 -0.000041778 -0.000118131 -0.000524826 11 6 0.007060353 -0.000746708 0.003824948 12 6 0.001465820 -0.000042066 0.000775881 13 6 0.001466772 0.000042821 0.000780904 14 6 0.007071288 0.000747307 0.003833359 15 6 -0.000040231 0.000116104 -0.000521535 16 1 -0.000135279 0.000011382 -0.000134308 17 1 0.001175660 -0.000066378 0.000676597 18 1 0.000061426 0.000061579 -0.000540358 19 1 0.000061161 -0.000060470 -0.000540677 20 1 0.001177311 0.000066494 0.000677395 21 1 -0.000135360 -0.000011516 -0.000134136 22 1 -0.000445073 -0.000007075 0.000341459 23 1 -0.000445577 0.000005882 0.000342720 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071288 RMS 0.001916978 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 = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.006166207 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.48501 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904554 0.673277 -1.105072 2 6 0 -0.904296 -0.671575 -1.106192 3 6 0 -2.434339 -0.000732 0.460055 4 8 0 -1.809386 1.166437 -0.148053 5 1 0 -0.405437 1.451632 -1.640058 6 1 0 -0.404735 -1.448848 -1.642336 7 1 0 -2.203243 -0.001640 1.532553 8 8 0 -1.809071 -1.166659 -0.150116 9 1 0 -3.499699 -0.000651 0.194958 10 6 0 2.106617 -0.729360 -0.722163 11 6 0 1.435968 -1.416426 0.217374 12 6 0 0.833564 -0.772692 1.430867 13 6 0 0.833222 0.770181 1.432256 14 6 0 1.434602 1.416402 0.219574 15 6 0 2.105844 0.731457 -0.721090 16 1 0 2.616097 -1.221730 -1.546729 17 1 0 1.328056 -2.499390 0.174177 18 1 0 -0.202566 -1.150686 1.566259 19 1 0 -0.202983 1.147447 1.569021 20 1 0 1.325498 2.499311 0.178025 21 1 0 2.614655 1.225584 -1.545015 22 1 0 1.401024 -1.134195 2.315965 23 1 0 1.401125 1.130349 2.317623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344853 0.000000 3 C 2.290012 2.290021 0.000000 4 O 1.406347 2.261749 1.456930 0.000000 5 H 1.068253 2.245414 3.261332 2.068451 0.000000 6 H 2.245415 1.068253 3.261347 3.323498 2.900481 7 H 3.016483 3.016463 1.097113 2.084217 3.925502 8 O 2.261738 1.406346 1.456934 2.333097 3.323487 9 H 2.979771 2.979807 1.097847 2.082525 3.879545 10 C 3.343825 3.035855 4.748560 4.388476 3.451040 11 C 3.404962 2.789887 4.128240 4.163777 3.881570 12 C 3.397479 3.076857 3.495367 3.638459 3.989151 13 C 3.076896 3.397256 3.495202 3.104476 3.381977 14 C 2.789009 3.404078 4.127325 3.274307 2.616337 15 C 3.035345 3.343313 4.748101 3.980779 2.769420 16 H 4.022574 3.590252 5.570003 5.219630 4.035498 17 H 4.084953 3.156524 4.525554 4.835872 4.680494 18 H 3.309930 2.804277 2.743518 3.299968 4.134451 19 H 2.804962 3.310204 2.743551 2.351432 3.229815 20 H 3.154975 4.083591 4.523950 3.422042 2.720146 21 H 3.589349 4.021790 5.569247 4.639735 3.030031 22 H 4.504014 4.152069 4.408986 4.655214 5.059637 23 H 4.152097 4.503822 4.409160 4.048239 4.362354 6 7 8 9 10 6 H 0.000000 7 H 3.925425 0.000000 8 O 2.068457 2.084229 0.000000 9 H 3.879656 1.862783 2.082516 0.000000 10 C 2.769705 4.918151 3.981341 5.727382 0.000000 11 C 2.616823 4.120093 3.275319 5.134757 1.343338 12 C 3.381589 3.134813 3.104551 4.571727 2.501614 13 C 3.988702 3.134627 3.638264 4.571574 2.917478 14 C 3.880660 4.119305 4.162966 5.133807 2.437779 15 C 3.450425 4.917780 4.388099 5.726887 1.460818 16 H 3.030866 5.847789 4.640655 6.475143 1.087156 17 H 2.721382 4.533653 3.423873 5.436115 2.131334 18 H 3.228754 2.307412 2.350969 3.751551 3.278218 19 H 4.134522 2.307113 3.300006 3.751601 3.755820 20 H 4.679250 4.532274 4.834515 5.434392 3.441628 21 H 4.034696 5.847191 5.218997 6.474295 2.181054 22 H 4.362100 3.858388 4.048125 5.459000 3.145150 23 H 5.059117 3.858653 4.655249 5.459207 3.632703 11 12 13 14 15 11 C 0.000000 12 C 1.499949 0.000000 13 C 2.573031 1.542874 0.000000 14 C 2.832828 2.573054 1.499953 0.000000 15 C 2.437796 2.917546 2.501592 1.343339 0.000000 16 H 2.131354 3.499305 4.002588 3.387550 2.181050 17 H 1.089184 2.192094 3.538039 3.917503 3.441631 18 H 2.138902 1.111205 2.186445 3.329237 3.755420 19 H 3.329648 2.186425 1.111196 2.138932 3.278465 20 H 3.917492 3.538024 2.192104 1.089184 2.131350 21 H 3.387556 4.002657 3.499292 2.131364 1.087154 22 H 2.117772 1.111798 2.174854 3.301746 3.633336 23 H 3.301260 2.174863 1.111804 2.117724 3.144760 16 17 18 19 20 16 H 0.000000 17 H 2.500596 0.000000 18 H 4.200072 2.469757 0.000000 19 H 4.823704 4.193935 2.298135 0.000000 20 H 4.299601 4.998703 4.193405 2.469546 0.000000 21 H 2.447315 4.299580 4.823217 4.200288 2.500635 22 H 4.050243 2.540932 1.770263 2.887327 4.216498 23 H 4.684192 4.216006 2.887818 1.770271 2.541191 21 22 23 21 H 0.000000 22 H 4.684936 0.000000 23 H 4.049901 2.264545 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): 1.8186037 0.9519626 0.8985837 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 374.0834933942 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000026 0.000000 0.000027 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.504102019943E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.95D-08 Max=9.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.04D-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 -0.005092878 -0.000012480 -0.003529551 2 6 -0.005091796 0.000016140 -0.003528443 3 6 -0.001620038 -0.000000795 -0.000098471 4 8 -0.001948025 -0.000063967 -0.000089232 5 1 -0.000427802 -0.000001563 -0.000300242 6 1 -0.000428291 0.000001924 -0.000300721 7 1 -0.000149334 0.000000203 -0.000007954 8 8 -0.001940378 0.000061705 -0.000080876 9 1 -0.000136402 -0.000000308 -0.000018664 10 6 0.000099886 -0.000098438 -0.000369549 11 6 0.006167204 -0.000511109 0.003288709 12 6 0.001495330 -0.000036026 0.000746408 13 6 0.001496261 0.000036518 0.000750305 14 6 0.006176157 0.000511374 0.003295205 15 6 0.000101953 0.000096878 -0.000366399 16 1 -0.000102570 0.000007313 -0.000103980 17 1 0.001021059 -0.000024527 0.000580728 18 1 0.000088538 0.000053571 -0.000452167 19 1 0.000088367 -0.000052590 -0.000452394 20 1 0.001022492 0.000024564 0.000581357 21 1 -0.000102426 -0.000007399 -0.000103706 22 1 -0.000358483 -0.000006287 0.000279334 23 1 -0.000358824 0.000005298 0.000280302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176157 RMS 0.001683303 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 = 0.000000252 at pt 69 Maximum DWI gradient std dev = 0.006768960 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.75509 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918174 0.673224 -1.114398 2 6 0 -0.917914 -0.671512 -1.115517 3 6 0 -2.438819 -0.000734 0.459780 4 8 0 -1.813643 1.166326 -0.148410 5 1 0 -0.419166 1.451515 -1.649551 6 1 0 -0.418480 -1.448720 -1.651846 7 1 0 -2.207804 -0.001634 1.532212 8 8 0 -1.813312 -1.166553 -0.150456 9 1 0 -3.504260 -0.000661 0.194656 10 6 0 2.107227 -0.729471 -0.723182 11 6 0 1.452330 -1.417614 0.226165 12 6 0 0.837889 -0.772673 1.432878 13 6 0 0.837549 0.770163 1.434277 14 6 0 1.450987 1.417590 0.228381 15 6 0 2.106460 0.731564 -0.722101 16 1 0 2.613257 -1.221589 -1.550067 17 1 0 1.359883 -2.502378 0.192297 18 1 0 -0.201014 -1.149487 1.552571 19 1 0 -0.201439 1.146279 1.555329 20 1 0 1.357366 2.502304 0.196168 21 1 0 2.611823 1.225441 -1.548343 22 1 0 1.391268 -1.134931 2.326176 23 1 0 1.391363 1.131054 2.327868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344736 0.000000 3 C 2.290113 2.290122 0.000000 4 O 1.406466 2.261697 1.456973 0.000000 5 H 1.068240 2.245259 3.261489 2.068653 0.000000 6 H 2.245259 1.068240 3.261503 3.323442 2.900236 7 H 3.020450 3.020433 1.097031 2.084222 3.928675 8 O 2.261688 1.406466 1.456977 2.332880 3.323434 9 H 2.975833 2.975866 1.097932 2.082724 3.876561 10 C 3.357626 3.051026 4.753629 4.392906 3.463743 11 C 3.433366 2.823975 4.147670 4.181343 3.905471 12 C 3.415112 3.096351 3.504229 3.645656 4.003569 13 C 3.096402 3.414898 3.504071 3.112982 3.399054 14 C 2.823130 3.432506 4.146780 3.295893 2.650519 15 C 3.050527 3.357117 4.753175 3.985643 2.785190 16 H 4.031269 3.600082 5.572563 5.221516 4.043633 17 H 4.120855 3.201688 4.556305 4.862791 4.710699 18 H 3.308976 2.803765 2.742554 3.294981 4.131149 19 H 2.804449 3.309248 2.742579 2.345704 3.226737 20 H 3.200188 4.119529 4.554746 3.458159 2.768917 21 H 3.599185 4.030485 5.571809 4.641988 3.041093 22 H 4.521117 4.170411 4.409014 4.657340 5.076789 23 H 4.170463 4.520940 4.409194 4.050340 4.381846 6 7 8 9 10 6 H 0.000000 7 H 3.928608 0.000000 8 O 2.068659 2.084233 0.000000 9 H 3.876659 1.862754 2.082717 0.000000 10 C 2.785486 4.923011 3.986187 5.732571 0.000000 11 C 2.651004 4.136101 3.296861 5.155243 1.343015 12 C 3.398680 3.143344 3.113030 4.580769 2.502335 13 C 4.003149 3.143157 3.645451 4.580626 2.918152 14 C 3.904599 4.135326 4.180546 5.154323 2.438440 15 C 3.463147 4.922639 4.392521 5.732083 1.461035 16 H 3.041936 5.850757 4.642893 6.477556 1.087192 17 H 2.770132 4.558232 3.459925 5.469779 2.130686 18 H 3.225697 2.311966 2.345229 3.751689 3.268553 19 H 4.131235 2.311653 3.295001 3.751737 3.746997 20 H 4.709498 4.556880 4.861467 5.468111 3.442653 21 H 4.042844 5.850157 5.220876 6.476715 2.181098 22 H 4.381588 3.855913 4.050191 5.458584 3.158414 23 H 5.076306 3.856170 4.657363 5.458799 3.644573 11 12 13 14 15 11 C 0.000000 12 C 1.499881 0.000000 13 C 2.573686 1.542837 0.000000 14 C 2.835205 2.573704 1.499884 0.000000 15 C 2.438454 2.918207 2.502317 1.343016 0.000000 16 H 2.131004 3.500203 4.003315 3.388070 2.181096 17 H 1.089223 2.191666 3.539049 3.921192 3.442656 18 H 2.136537 1.111590 2.185786 3.327532 3.746588 19 H 3.327939 2.185766 1.111581 2.136566 3.268803 20 H 3.921182 3.539036 2.191674 1.089223 2.130699 21 H 3.388074 4.003372 3.500193 2.131012 1.087191 22 H 2.119832 1.111505 2.175195 3.304494 3.645175 23 H 3.304024 2.175205 1.111511 2.119788 3.158047 16 17 18 19 20 16 H 0.000000 17 H 2.499440 0.000000 18 H 4.189473 2.473269 0.000000 19 H 4.813814 4.196222 2.295768 0.000000 20 H 4.300463 5.004683 4.195706 2.473053 0.000000 21 H 2.447031 4.300444 4.813316 4.189689 2.499472 22 H 4.065222 2.534627 1.770321 2.887013 4.215159 23 H 4.697482 4.214674 2.887493 1.770329 2.534881 21 22 23 21 H 0.000000 22 H 4.698193 0.000000 23 H 4.064904 2.265986 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): 1.8130506 0.9452806 0.8936539 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 373.6157572878 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000061 0.000000 0.000031 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.515364650528E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.31D-07 Max=5.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.70D-08 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.74D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.99D-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 -0.004466908 -0.000006977 -0.002970393 2 6 -0.004466499 0.000009954 -0.002969994 3 6 -0.001507781 -0.000000724 -0.000100149 4 8 -0.001987845 -0.000059154 -0.000263847 5 1 -0.000391319 -0.000001404 -0.000268199 6 1 -0.000391784 0.000001718 -0.000268637 7 1 -0.000119695 0.000000175 -0.000011756 8 8 -0.001980902 0.000057578 -0.000256627 9 1 -0.000131142 -0.000000287 0.000000216 10 6 0.000236863 -0.000083467 -0.000222512 11 6 0.005337855 -0.000339004 0.002792975 12 6 0.001510667 -0.000032239 0.000710660 13 6 0.001511569 0.000032546 0.000713664 14 6 0.005345207 0.000339063 0.002797993 15 6 0.000239205 0.000082262 -0.000219617 16 1 -0.000073221 0.000004906 -0.000077809 17 1 0.000872782 0.000005780 0.000489405 18 1 0.000108636 0.000046499 -0.000369627 19 1 0.000108533 -0.000045649 -0.000369793 20 1 0.000874012 -0.000005804 0.000489899 21 1 -0.000072936 -0.000004964 -0.000077494 22 1 -0.000277538 -0.000005178 0.000225450 23 1 -0.000277759 0.000004372 0.000226192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345207 RMS 0.001472687 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 = 0.000000239 at pt 69 Maximum DWI gradient std dev = 0.007303853 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 = 0.27006 NET REACTION COORDINATE UP TO THIS POINT = 4.02515 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931926 0.673182 -1.123428 2 6 0 -0.931665 -0.671461 -1.124546 3 6 0 -2.443620 -0.000736 0.459471 4 8 0 -1.818627 1.166213 -0.149211 5 1 0 -0.433525 1.451398 -1.659239 6 1 0 -0.432856 -1.448592 -1.661551 7 1 0 -2.211957 -0.001628 1.531688 8 8 0 -1.818281 -1.166443 -0.151241 9 1 0 -3.509305 -0.000672 0.195016 10 6 0 2.108369 -0.729558 -0.723893 11 6 0 1.468584 -1.418508 0.234744 12 6 0 0.842903 -0.772650 1.435084 13 6 0 0.842566 0.770141 1.436492 14 6 0 1.467263 1.418484 0.236975 15 6 0 2.107611 0.731648 -0.722804 16 1 0 2.611075 -1.221493 -1.552948 17 1 0 1.391024 -2.504704 0.209782 18 1 0 -0.198412 -1.148321 1.539836 19 1 0 -0.198844 1.145143 1.542591 20 1 0 1.388547 2.504634 0.213675 21 1 0 2.609654 1.225344 -1.551212 22 1 0 1.382920 -1.135677 2.335861 23 1 0 1.383011 1.131770 2.337581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344644 0.000000 3 C 2.290187 2.290195 0.000000 4 O 1.406562 2.261643 1.457011 0.000000 5 H 1.068231 2.245122 3.261612 2.068822 0.000000 6 H 2.245122 1.068231 3.261625 3.323363 2.899991 7 H 3.023820 3.023806 1.096959 2.084222 3.931428 8 O 2.261635 1.406562 1.457014 2.332657 3.323357 9 H 2.972416 2.972445 1.098007 2.082907 3.873912 10 C 3.372047 3.066872 4.759426 4.398352 3.477451 11 C 3.461539 2.857786 4.167244 4.199281 3.929574 12 C 3.433137 3.116253 3.514101 3.654165 4.018768 13 C 3.116314 3.432932 3.513950 3.123024 3.417027 14 C 2.856970 3.460703 4.166377 3.318110 2.685090 15 C 3.066382 3.371544 4.758977 3.991641 2.802199 16 H 4.040686 3.610688 5.575843 5.224355 4.052806 17 H 4.156020 3.245935 4.586578 4.889414 4.740565 18 H 3.308911 2.804279 2.743191 3.291663 4.128910 19 H 2.804962 3.309184 2.743211 2.342293 3.224994 20 H 3.244480 4.154732 4.585063 3.494141 2.817279 21 H 3.609802 4.039907 5.575096 4.645296 3.053475 22 H 4.538410 4.188939 4.410368 4.660921 5.094434 23 H 4.189012 4.538247 4.410553 4.054110 4.401879 6 7 8 9 10 6 H 0.000000 7 H 3.931372 0.000000 8 O 2.068827 2.084233 0.000000 9 H 3.873997 1.862741 2.082901 0.000000 10 C 2.802505 4.927752 3.992164 5.738808 0.000000 11 C 2.685576 4.151626 3.319037 5.176023 1.342744 12 C 3.416666 3.152138 3.123043 4.590798 2.502887 13 C 4.018376 3.151952 3.653951 4.590664 2.918667 14 C 3.928738 4.150863 4.198495 5.175132 2.438928 15 C 3.476875 4.927382 4.397961 5.738329 1.461206 16 H 3.054323 5.853605 4.646182 6.481114 1.087219 17 H 2.818475 4.581953 3.495843 5.503055 2.130135 18 H 3.223973 2.317182 2.341803 3.753351 3.258998 19 H 4.129013 2.316857 3.291667 3.753398 3.738273 20 H 4.739407 4.580626 4.888120 5.501441 3.443425 21 H 4.052033 5.853005 5.223712 6.480284 2.181143 22 H 4.401620 3.854335 4.053925 5.459424 3.170694 23 H 5.093987 3.854588 4.660932 5.459648 3.655586 11 12 13 14 15 11 C 0.000000 12 C 1.499809 0.000000 13 C 2.574156 1.542791 0.000000 14 C 2.836994 2.574172 1.499812 0.000000 15 C 2.438939 2.918712 2.502874 1.342745 0.000000 16 H 2.130715 3.500890 4.003871 3.388453 2.181141 17 H 1.089247 2.191304 3.539807 3.924023 3.443426 18 H 2.134278 1.111953 2.185134 3.325720 3.737855 19 H 3.326122 2.185115 1.111944 2.134306 3.259252 20 H 3.924015 3.539796 2.191311 1.089248 2.130147 21 H 3.388456 4.003917 3.500883 2.130721 1.087218 22 H 2.121797 1.111218 2.175543 3.306989 3.656160 23 H 3.306534 2.175553 1.111224 2.121757 3.170347 16 17 18 19 20 16 H 0.000000 17 H 2.498475 0.000000 18 H 4.178982 2.476918 0.000000 19 H 4.804058 4.198267 2.293466 0.000000 20 H 4.301111 5.009340 4.197764 2.476700 0.000000 21 H 2.446838 4.301095 4.803550 4.179200 2.498502 22 H 4.079040 2.528737 1.770432 2.886763 4.213736 23 H 4.709799 4.213257 2.887233 1.770439 2.528985 21 22 23 21 H 0.000000 22 H 4.710481 0.000000 23 H 4.078740 2.267447 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): 1.8078239 0.9383017 0.8884417 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 373.1344906876 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000100 0.000000 0.000038 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525121833207E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.15D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.48D-08 Max=9.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003896609 -0.000003303 -0.002478656 2 6 -0.003896519 0.000005693 -0.002478588 3 6 -0.001395677 -0.000000659 -0.000094595 4 8 -0.002006416 -0.000050574 -0.000402268 5 1 -0.000352650 -0.000001215 -0.000234677 6 1 -0.000353055 0.000001483 -0.000235042 7 1 -0.000092833 0.000000148 -0.000014646 8 8 -0.002000324 0.000049535 -0.000396217 9 1 -0.000125130 -0.000000264 0.000017270 10 6 0.000368441 -0.000071083 -0.000090119 11 6 0.004573194 -0.000216380 0.002338861 12 6 0.001507738 -0.000029296 0.000670129 13 6 0.001508605 0.000029488 0.000672432 14 6 0.004579251 0.000216317 0.002342763 15 6 0.000370840 0.000070140 -0.000087556 16 1 -0.000046442 0.000003518 -0.000055277 17 1 0.000733287 0.000025542 0.000404196 18 1 0.000121730 0.000040095 -0.000293751 19 1 0.000121679 -0.000039373 -0.000293872 20 1 0.000734335 -0.000025607 0.000404584 21 1 -0.000046085 -0.000003559 -0.000054960 22 1 -0.000203610 -0.000004091 0.000179712 23 1 -0.000203749 0.000003447 0.000180277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579251 RMS 0.001284250 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 = 0.000000222 at pt 69 Maximum DWI gradient std dev = 0.007704472 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 = 0.27004 NET REACTION COORDINATE UP TO THIS POINT = 4.29519 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945807 0.673151 -1.132138 2 6 0 -0.945546 -0.671421 -1.133256 3 6 0 -2.448765 -0.000738 0.459146 4 8 0 -1.824427 1.166106 -0.150489 5 1 0 -0.448400 1.451285 -1.668978 6 1 0 -0.447748 -1.448469 -1.671306 7 1 0 -2.215623 -0.001622 1.530980 8 8 0 -1.824065 -1.166339 -0.152503 9 1 0 -3.514878 -0.000684 0.196159 10 6 0 2.110171 -0.729627 -0.724238 11 6 0 1.484646 -1.419160 0.243037 12 6 0 0.848668 -0.772627 1.437494 13 6 0 0.848335 0.770118 1.438909 14 6 0 1.483346 1.419135 0.245281 15 6 0 2.109423 0.731714 -0.723140 16 1 0 2.609704 -1.221422 -1.555318 17 1 0 1.421116 -2.506435 0.226395 18 1 0 -0.194716 -1.147181 1.528283 19 1 0 -0.195152 1.144033 1.531036 20 1 0 1.418679 2.506368 0.230307 21 1 0 2.608299 1.225272 -1.553567 22 1 0 1.376246 -1.136414 2.344972 23 1 0 1.376335 1.132479 2.346719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344573 0.000000 3 C 2.290238 2.290245 0.000000 4 O 1.406631 2.261586 1.457045 0.000000 5 H 1.068225 2.245002 3.261708 2.068957 0.000000 6 H 2.245003 1.068225 3.261720 3.323271 2.899755 7 H 3.026540 3.026529 1.096898 2.084218 3.933668 8 O 2.261580 1.406632 1.457048 2.332446 3.323267 9 H 2.969605 2.969630 1.098071 2.083072 3.871723 10 C 3.387207 3.083519 4.766086 4.405003 3.492163 11 C 3.489409 2.891216 4.186925 4.217633 3.953723 12 C 3.451583 3.136591 3.525059 3.664125 4.034643 13 C 3.136659 3.451387 3.524914 3.134748 3.435764 14 C 2.890426 3.488597 4.186081 3.340961 2.719755 15 C 3.083041 3.386712 4.765643 3.998975 2.820435 16 H 4.050944 3.622215 5.579985 5.228322 4.063039 17 H 4.190191 3.288923 4.616131 4.915603 4.769809 18 H 3.309922 2.806043 2.745564 3.290218 4.127815 19 H 2.806725 3.310198 2.745582 2.341485 3.224690 20 H 3.287512 4.188939 4.614658 3.529737 2.864693 21 H 3.621341 4.050176 5.579248 4.649859 3.067216 22 H 4.555958 4.207732 4.413253 4.666180 5.112467 23 H 4.207823 4.555810 4.413445 4.059810 4.422343 6 7 8 9 10 6 H 0.000000 7 H 3.933622 0.000000 8 O 2.068963 2.084227 0.000000 9 H 3.871795 1.862743 2.083067 0.000000 10 C 2.820749 4.932392 3.999476 5.746275 0.000000 11 C 2.720242 4.166557 3.341846 5.197068 1.342519 12 C 3.435418 3.161181 3.134741 4.601885 2.503263 13 C 4.034278 3.160996 3.663902 4.601759 2.919019 14 C 3.952921 4.165806 4.216856 5.196205 2.439274 15 C 3.491610 4.932023 4.404606 5.745805 1.461341 16 H 3.068064 5.856358 4.650723 6.486015 1.087240 17 H 2.865870 4.604552 3.531376 5.535679 2.129682 18 H 3.223689 2.323011 2.340980 3.756659 3.249724 19 H 4.127937 2.322677 3.290209 3.756708 3.729795 20 H 4.768692 4.603250 4.914337 5.534118 3.443978 21 H 4.062287 5.855760 5.227679 6.485199 2.181181 22 H 4.422084 3.853811 4.059590 5.461719 3.181850 23 H 5.112054 3.854059 4.666179 5.461953 3.665614 11 12 13 14 15 11 C 0.000000 12 C 1.499734 0.000000 13 C 2.574479 1.542746 0.000000 14 C 2.838296 2.574492 1.499737 0.000000 15 C 2.439283 2.919055 2.503252 1.342520 0.000000 16 H 2.130478 3.501369 4.004254 3.388714 2.181179 17 H 1.089257 2.191016 3.540349 3.926109 3.443979 18 H 2.132155 1.112287 2.184486 3.323848 3.729370 19 H 3.324247 2.184467 1.112279 2.132182 3.249981 20 H 3.926103 3.540342 2.191021 1.089257 2.129692 21 H 3.388717 4.004291 3.501364 2.130483 1.087238 22 H 2.123636 1.110944 2.175892 3.309230 3.666164 23 H 3.308787 2.175902 1.110949 2.123597 3.181519 16 17 18 19 20 16 H 0.000000 17 H 2.497699 0.000000 18 H 4.168798 2.480604 0.000000 19 H 4.794598 4.200039 2.291216 0.000000 20 H 4.301560 5.012805 4.199548 2.480383 0.000000 21 H 2.446696 4.301547 4.794082 4.169018 2.497721 22 H 4.091565 2.523359 1.770598 2.886559 4.212300 23 H 4.721011 4.211826 2.887020 1.770605 2.523601 21 22 23 21 H 0.000000 22 H 4.721665 0.000000 23 H 4.091281 2.268893 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): 1.8029238 0.9310096 0.8829134 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 372.6377210430 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000145 0.000000 0.000050 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533530371637E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.21D-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=4.09D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.10D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.36D-08 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.71D-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 -0.003379975 -0.000000961 -0.002049039 2 6 -0.003379979 0.000002852 -0.002049069 3 6 -0.001285227 -0.000000596 -0.000083517 4 8 -0.002001160 -0.000040245 -0.000504341 5 1 -0.000313249 -0.000001021 -0.000201174 6 1 -0.000313575 0.000001245 -0.000201454 7 1 -0.000069287 0.000000123 -0.000016838 8 8 -0.001995978 0.000039607 -0.000499412 9 1 -0.000118246 -0.000000240 0.000031973 10 6 0.000492330 -0.000059775 0.000022664 11 6 0.003875388 -0.000131676 0.001928198 12 6 0.001483166 -0.000026236 0.000625049 13 6 0.001483997 0.000026368 0.000626817 14 6 0.003880393 0.000131550 0.001931256 15 6 0.000494621 0.000059030 0.000024866 16 1 -0.000021938 0.000002694 -0.000036130 17 1 0.000604689 0.000035960 0.000326446 18 1 0.000128074 0.000034117 -0.000225570 19 1 0.000128063 -0.000033515 -0.000225661 20 1 0.000605576 -0.000036051 0.000326753 21 1 -0.000021563 -0.000002726 -0.000035841 22 1 -0.000138019 -0.000003208 0.000141798 23 1 -0.000138101 0.000002704 0.000142227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880393 RMS 0.001117097 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 = 0.000000201 at pt 69 Maximum DWI gradient std dev = 0.007882001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 4.56521 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959798 0.673128 -1.140490 2 6 0 -0.959536 -0.671390 -1.141608 3 6 0 -2.454271 -0.000741 0.458825 4 8 0 -1.831118 1.166014 -0.152265 5 1 0 -0.463654 1.451181 -1.678608 6 1 0 -0.463017 -1.448355 -1.680950 7 1 0 -2.218737 -0.001616 1.530088 8 8 0 -1.830740 -1.166248 -0.154264 9 1 0 -3.521017 -0.000696 0.198192 10 6 0 2.112779 -0.729682 -0.724162 11 6 0 1.500409 -1.419615 0.250953 12 6 0 0.855220 -0.772607 1.440105 13 6 0 0.854891 0.770099 1.441527 14 6 0 1.499129 1.419589 0.253210 15 6 0 2.112041 0.731765 -0.723056 16 1 0 2.609332 -1.221366 -1.557111 17 1 0 1.449767 -2.507651 0.241883 18 1 0 -0.189908 -1.146068 1.518141 19 1 0 -0.190346 1.142947 1.520893 20 1 0 1.447369 2.507586 0.245815 21 1 0 2.607946 1.225214 -1.555346 22 1 0 1.371490 -1.137124 2.353461 23 1 0 1.371578 1.133163 2.355231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344518 0.000000 3 C 2.290275 2.290282 0.000000 4 O 1.406672 2.261528 1.457075 0.000000 5 H 1.068221 2.244900 3.261787 2.069058 0.000000 6 H 2.244900 1.068221 3.261797 3.323177 2.899536 7 H 3.028563 3.028555 1.096850 2.084207 3.935309 8 O 2.261523 1.406673 1.457078 2.332263 3.323173 9 H 2.967482 2.967504 1.098123 2.083216 3.870115 10 C 3.403224 3.101094 4.773758 4.413055 3.507868 11 C 3.516859 2.924106 4.206650 4.236405 3.977714 12 C 3.470434 3.157345 3.537149 3.675637 4.051053 13 C 3.157421 3.470248 3.537012 3.148263 3.455093 14 C 2.923341 3.516069 4.205828 3.364410 2.754166 15 C 3.100626 3.402737 4.773323 4.007852 2.839866 16 H 4.062187 3.634823 5.585160 5.233619 4.074372 17 H 4.223069 3.330262 4.644694 4.941191 4.798105 18 H 3.312178 2.809255 2.749776 3.290828 4.127934 19 H 2.809937 3.312459 2.749794 2.343527 3.225912 20 H 3.328893 4.221851 4.643261 3.564654 2.910567 21 H 3.633965 4.061431 5.584434 4.655903 3.082366 22 H 4.573796 4.226831 4.417857 4.673307 5.130755 23 H 4.226939 4.573663 4.418056 4.067662 4.443092 6 7 8 9 10 6 H 0.000000 7 H 3.935273 0.000000 8 O 2.069063 2.084214 0.000000 9 H 3.870175 1.862761 2.083212 0.000000 10 C 2.840187 4.936979 4.008331 5.755156 0.000000 11 C 2.754653 4.180784 3.365256 5.218316 1.342332 12 C 3.454760 3.170448 3.148230 4.614071 2.503467 13 C 4.050713 3.170264 3.675405 4.613954 2.919218 14 C 3.976945 4.180044 4.235636 5.217480 2.439505 15 C 3.507336 4.936613 4.412652 5.754697 1.461448 16 H 3.083211 5.859082 4.656744 6.492481 1.087255 17 H 2.911724 4.625755 3.566233 5.567354 2.129320 18 H 3.224927 2.329391 2.343006 3.761706 3.240936 19 H 4.128074 2.329051 3.290809 3.761758 3.721747 20 H 4.797026 4.624477 4.939951 5.565842 3.444347 21 H 4.073642 5.858488 5.232978 6.491682 2.181209 22 H 4.442832 3.854485 4.067408 5.465645 3.191752 23 H 5.130373 3.854731 4.673296 5.465889 3.674538 11 12 13 14 15 11 C 0.000000 12 C 1.499656 0.000000 13 C 2.574685 1.542707 0.000000 14 C 2.839205 2.574697 1.499659 0.000000 15 C 2.439513 2.919246 2.503460 1.342333 0.000000 16 H 2.130284 3.501657 4.004476 3.388872 2.181208 17 H 1.089252 2.190799 3.540716 3.927567 3.444348 18 H 2.130203 1.112589 2.183842 3.321971 3.721315 19 H 3.322367 2.183823 1.112580 2.130230 3.241198 20 H 3.927562 3.540711 2.190803 1.089252 2.129328 21 H 3.388875 4.004505 3.501654 2.130289 1.087254 22 H 2.125314 1.110687 2.176235 3.311213 3.675067 23 H 3.310779 2.176245 1.110692 2.125277 3.191435 16 17 18 19 20 16 H 0.000000 17 H 2.497099 0.000000 18 H 4.159158 2.484206 0.000000 19 H 4.785633 4.201512 2.289016 0.000000 20 H 4.301835 5.015239 4.201032 2.483984 0.000000 21 H 2.446581 4.301824 4.785111 4.159381 2.497117 22 H 4.102673 2.518578 1.770819 2.886386 4.210919 23 H 4.730990 4.210449 2.886841 1.770826 2.518813 21 22 23 21 H 0.000000 22 H 4.731621 0.000000 23 H 4.102401 2.270288 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): 1.7983601 0.9233993 0.8770447 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 372.1242170568 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000194 0.000000 0.000067 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540746955378E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.21D-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=4.08D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.05D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.22D-08 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-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 -0.002915004 0.000000409 -0.001676366 2 6 -0.002914983 0.000001063 -0.001676381 3 6 -0.001178220 -0.000000533 -0.000069075 4 8 -0.001970271 -0.000029713 -0.000570548 5 1 -0.000274359 -0.000000831 -0.000168909 6 1 -0.000274599 0.000001013 -0.000169104 7 1 -0.000049584 0.000000105 -0.000018578 8 8 -0.001965981 0.000029358 -0.000566633 9 1 -0.000110415 -0.000000218 0.000043775 10 6 0.000604730 -0.000048685 0.000112565 11 6 0.003247542 -0.000075584 0.001563132 12 6 0.001434948 -0.000022583 0.000574932 13 6 0.001435755 0.000022697 0.000576303 14 6 0.003251692 0.000075434 0.001565553 15 6 0.000606799 0.000048095 0.000114402 16 1 0.000000245 0.000002146 -0.000020241 17 1 0.000488902 0.000038556 0.000257314 18 1 0.000128254 0.000028419 -0.000166104 19 1 0.000128274 -0.000027926 -0.000166172 20 1 0.000489645 -0.000038661 0.000257560 21 1 0.000000597 -0.000002172 -0.000019994 22 1 -0.000081963 -0.000002593 0.000111122 23 1 -0.000082006 0.000002205 0.000111448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251692 RMS 0.000970173 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 = 0.000000179 at pt 34 Maximum DWI gradient std dev = 0.007740540 at pt 47 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 = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 4.83521 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973852 0.673111 -1.148429 2 6 0 -0.973590 -0.671366 -1.149547 3 6 0 -2.460157 -0.000744 0.458528 4 8 0 -1.838751 1.165941 -0.154536 5 1 0 -0.479120 1.451086 -1.687953 6 1 0 -0.478495 -1.448251 -1.690307 7 1 0 -2.221273 -0.001611 1.529016 8 8 0 -1.838358 -1.166176 -0.156522 9 1 0 -3.527740 -0.000709 0.201182 10 6 0 2.116340 -0.729724 -0.723627 11 6 0 1.515749 -1.419916 0.258394 12 6 0 0.862554 -0.772592 1.442897 13 6 0 0.862229 0.770084 1.444325 14 6 0 1.514489 1.419890 0.260662 15 6 0 2.115612 0.731806 -0.722513 16 1 0 2.610170 -1.221316 -1.558264 17 1 0 1.476585 -2.508445 0.256002 18 1 0 -0.184019 -1.144988 1.509606 19 1 0 -0.184458 1.141894 1.512356 20 1 0 1.474225 2.508381 0.259952 21 1 0 2.608804 1.225163 -1.556483 22 1 0 1.368837 -1.137789 2.361275 23 1 0 1.368926 1.133805 2.363066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344478 0.000000 3 C 2.290305 2.290311 0.000000 4 O 1.406682 2.261470 1.457102 0.000000 5 H 1.068218 2.244813 3.261854 2.069123 0.000000 6 H 2.244813 1.068218 3.261863 3.323084 2.899337 7 H 3.029855 3.029849 1.096818 2.084190 3.936281 8 O 2.261466 1.406684 1.457104 2.332118 3.323081 9 H 2.966113 2.966131 1.098162 2.083336 3.869188 10 C 3.420188 3.119692 4.782596 4.422686 3.524524 11 C 3.543731 2.956253 4.226338 4.255566 4.001303 12 C 3.489615 3.178433 3.550372 3.688733 4.067807 13 C 3.178516 3.489438 3.550242 3.163598 3.474787 14 C 2.955513 3.542962 4.225537 3.388377 2.787930 15 C 3.119236 3.419710 4.782169 4.018464 2.860432 16 H 4.074559 3.648675 5.591553 5.240453 4.086840 17 H 4.254334 3.369537 4.671993 4.965995 4.825104 18 H 3.315791 2.814042 2.755878 3.293615 4.129293 19 H 2.814725 3.316077 2.755899 2.348572 3.228684 20 H 3.368209 4.253149 4.670599 3.598577 2.954279 21 H 3.647834 4.073815 5.590839 4.663658 3.098968 22 H 4.591903 4.246220 4.424309 4.682424 5.149123 23 H 4.246345 4.591783 4.424516 4.077811 4.463933 6 7 8 9 10 6 H 0.000000 7 H 3.936252 0.000000 8 O 2.069128 2.084196 0.000000 9 H 3.869238 1.862793 2.083333 0.000000 10 C 2.860755 4.941603 4.018922 5.765620 0.000000 11 C 2.788414 4.194211 3.389185 5.239676 1.342177 12 C 3.474464 3.179909 3.163539 4.627347 2.503526 13 C 4.067489 3.179728 3.688493 4.627240 2.919287 14 C 4.000562 4.193484 4.254805 5.238866 2.439649 15 C 3.524012 4.941240 4.422280 5.765172 1.461531 16 H 3.099805 5.861896 4.664475 6.500728 1.087267 17 H 2.955413 4.645313 3.600098 5.597768 2.129039 18 H 3.227712 2.336256 2.348035 3.768530 3.232866 19 H 4.129450 2.335914 3.293588 3.768587 3.714330 20 H 4.824061 4.644059 4.964778 5.596306 3.444570 21 H 4.086132 5.861307 5.239814 6.499948 2.181228 22 H 4.463669 3.856481 4.077524 5.471327 3.200297 23 H 5.148768 3.856726 4.682404 5.471581 3.682261 11 12 13 14 15 11 C 0.000000 12 C 1.499580 0.000000 13 C 2.574805 1.542676 0.000000 14 C 2.839807 2.574815 1.499583 0.000000 15 C 2.439656 2.919309 2.503521 1.342178 0.000000 16 H 2.130128 3.501782 4.004561 3.388949 2.181227 17 H 1.089236 2.190648 3.540945 3.928520 3.444571 18 H 2.128457 1.112854 2.183207 3.320148 3.713894 19 H 3.320542 2.183189 1.112845 2.128484 3.233131 20 H 3.928517 3.540943 2.190651 1.089236 2.129045 21 H 3.388952 4.004584 3.501781 2.130131 1.087266 22 H 2.126802 1.110454 2.176563 3.312930 3.682771 23 H 3.312506 2.176573 1.110460 2.126767 3.199991 16 17 18 19 20 16 H 0.000000 17 H 2.496653 0.000000 18 H 4.150318 2.487598 0.000000 19 H 4.777386 4.202673 2.286883 0.000000 20 H 4.301967 5.016828 4.202203 2.487374 0.000000 21 H 2.446480 4.301959 4.776858 4.150545 2.496668 22 H 4.112258 2.514455 1.771088 2.886233 4.209657 23 H 4.739632 4.209192 2.886681 1.771094 2.514684 21 22 23 21 H 0.000000 22 H 4.740242 0.000000 23 H 4.111996 2.271594 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): 1.7941541 0.9154831 0.8708259 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 371.5939509491 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000246 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.546925635418E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.66D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.01D-06 Max=2.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.08D-08 Max=8.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-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 -0.002499778 0.000001073 -0.001355716 2 6 -0.002499679 0.000000043 -0.001355665 3 6 -0.001076717 -0.000000469 -0.000053698 4 8 -0.001913192 -0.000020135 -0.000602434 5 1 -0.000237065 -0.000000641 -0.000138862 6 1 -0.000237226 0.000000786 -0.000138986 7 1 -0.000034179 0.000000085 -0.000020083 8 8 -0.001909720 0.000019969 -0.000599390 9 1 -0.000101669 -0.000000191 0.000052179 10 6 0.000700832 -0.000037600 0.000178307 11 6 0.002693040 -0.000040614 0.001245491 12 6 0.001363009 -0.000018342 0.000519220 13 6 0.001363795 0.000018457 0.000520291 14 6 0.002696486 0.000040466 0.001247420 15 6 0.000702617 0.000037140 0.000179795 16 1 0.000019816 0.000001717 -0.000007514 17 1 0.000387571 0.000035269 0.000197697 18 1 0.000123254 0.000022972 -0.000116231 19 1 0.000123296 -0.000022576 -0.000116272 20 1 0.000388187 -0.000035373 0.000197899 21 1 0.000020126 -0.000001739 -0.000007312 22 1 -0.000036399 -0.000002217 0.000086809 23 1 -0.000036405 0.000001922 0.000087055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696486 RMS 0.000842139 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.007209134 at pt 47 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 = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.10518 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987899 0.673100 -1.155884 2 6 0 -0.987636 -0.671349 -1.157002 3 6 0 -2.466434 -0.000746 0.458269 4 8 0 -1.847337 1.165891 -0.157272 5 1 0 -0.494612 1.451001 -1.696831 6 1 0 -0.493996 -1.448158 -1.699194 7 1 0 -2.223265 -0.001605 1.527774 8 8 0 -1.846931 -1.166127 -0.159246 9 1 0 -3.535048 -0.000722 0.205128 10 6 0 2.120981 -0.729757 -0.722616 11 6 0 1.530548 -1.420105 0.265263 12 6 0 0.870610 -0.772581 1.445821 13 6 0 0.870290 0.770074 1.447254 14 6 0 1.529308 1.420078 0.267542 15 6 0 2.120263 0.731836 -0.721494 16 1 0 2.612422 -1.221271 -1.558721 17 1 0 1.501232 -2.508917 0.268546 18 1 0 -0.177139 -1.143956 1.502786 19 1 0 -0.177576 1.140887 1.505537 20 1 0 1.498909 2.508854 0.272514 21 1 0 2.611076 1.225117 -1.556926 22 1 0 1.368361 -1.138390 2.368365 23 1 0 1.368453 1.134386 2.370174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344449 0.000000 3 C 2.290333 2.290339 0.000000 4 O 1.406664 2.261415 1.457126 0.000000 5 H 1.068216 2.244740 3.261918 2.069153 0.000000 6 H 2.244741 1.068216 3.261926 3.322997 2.899161 7 H 3.030409 3.030406 1.096802 2.084167 3.936545 8 O 2.261411 1.406666 1.457128 2.332020 3.322995 9 H 2.965528 2.965543 1.098187 2.083432 3.869005 10 C 3.438148 3.139363 4.792737 4.434033 3.542052 11 C 3.569838 2.987428 4.245904 4.275047 4.024220 12 C 3.508977 3.199690 3.564668 3.703353 4.084656 13 C 3.199781 3.508808 3.564545 3.180672 3.494552 14 C 2.986711 3.569088 4.245123 3.412742 2.820633 15 C 3.138920 3.437678 4.792318 4.030956 2.882023 16 H 4.088181 3.663907 5.599349 5.249005 4.100460 17 H 4.283690 3.406363 4.697796 4.989835 4.850470 18 H 3.320776 2.820414 2.763842 3.298599 4.131846 19 H 2.821101 3.321070 2.763868 2.356621 3.232931 20 H 3.405073 4.282535 4.696439 3.631202 2.995246 21 H 3.663083 4.087450 5.598648 4.673328 3.117034 22 H 4.610183 4.265801 4.432647 4.693536 5.167344 23 H 4.265943 4.610076 4.432862 4.090267 4.484617 6 7 8 9 10 6 H 0.000000 7 H 3.936523 0.000000 8 O 2.069158 2.084173 0.000000 9 H 3.869045 1.862839 2.083429 0.000000 10 C 2.882345 4.946407 4.031393 5.777791 0.000000 11 C 2.821110 4.206803 3.413514 5.261039 1.342049 12 C 3.494235 3.189543 3.180589 4.641650 2.503474 13 C 4.084357 3.189366 3.703107 4.641552 2.919257 14 C 4.023504 4.206087 4.274294 5.260253 2.439730 15 C 3.541557 4.946047 4.433623 5.777354 1.461594 16 H 3.117860 5.864973 4.674120 6.510936 1.087277 17 H 2.996356 4.663062 3.632669 5.626649 2.128826 18 H 3.231968 2.343549 2.356066 3.777096 3.225730 19 H 4.132019 2.343209 3.298569 3.777162 3.707741 20 H 4.849458 4.661830 4.988641 5.625232 3.444686 21 H 4.099770 5.864391 5.248370 6.510173 2.181238 22 H 4.484348 3.859877 4.089950 5.478805 3.207426 23 H 5.167012 3.860123 4.693508 5.479070 3.688724 11 12 13 14 15 11 C 0.000000 12 C 1.499508 0.000000 13 C 2.574865 1.542656 0.000000 14 C 2.840184 2.574874 1.499511 0.000000 15 C 2.439735 2.919274 2.503471 1.342050 0.000000 16 H 2.130001 3.501786 4.004543 3.388966 2.181237 17 H 1.089211 2.190553 3.541077 3.929095 3.444686 18 H 2.126950 1.113078 2.182591 3.318442 3.707301 19 H 3.318833 2.182573 1.113069 2.126977 3.225997 20 H 3.929093 3.541077 2.190555 1.089212 2.128832 21 H 3.388969 4.004561 3.501785 2.130003 1.087276 22 H 2.128076 1.110252 2.176868 3.314381 3.689219 23 H 3.313964 2.176878 1.110257 2.128041 3.207130 16 17 18 19 20 16 H 0.000000 17 H 2.496334 0.000000 18 H 4.142518 2.490662 0.000000 19 H 4.770069 4.203525 2.284846 0.000000 20 H 4.301995 5.017773 4.203062 2.490438 0.000000 21 H 2.446388 4.301989 4.769538 4.142747 2.496346 22 H 4.120262 2.511024 1.771391 2.886088 4.208566 23 H 4.746872 4.208103 2.886531 1.771397 2.511247 21 22 23 21 H 0.000000 22 H 4.747464 0.000000 23 H 4.120008 2.272777 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): 1.7903380 0.9072954 0.8642669 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 371.0484451289 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000299 0.000000 0.000112 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.552213690775E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.97D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.93D-08 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.65D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-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 -0.002132356 0.000001277 -0.001082342 2 6 -0.002132180 -0.000000453 -0.001082222 3 6 -0.000982882 -0.000000410 -0.000039818 4 8 -0.001831031 -0.000012315 -0.000603064 5 1 -0.000202284 -0.000000453 -0.000111745 6 1 -0.000202380 0.000000564 -0.000111813 7 1 -0.000023320 0.000000071 -0.000021451 8 8 -0.001828270 0.000012258 -0.000600731 9 1 -0.000092242 -0.000000167 0.000056839 10 6 0.000775740 -0.000026924 0.000220670 11 6 0.002214451 -0.000020629 0.000976042 12 6 0.001269506 -0.000013891 0.000457882 13 6 0.001270296 0.000014019 0.000458742 14 6 0.002217303 0.000020501 0.000977585 15 6 0.000777232 0.000026573 0.000221842 16 1 0.000036392 0.000001328 0.000002224 17 1 0.000301790 0.000028404 0.000148059 18 1 0.000114418 0.000017904 -0.000076484 19 1 0.000114477 -0.000017586 -0.000076499 20 1 0.000302292 -0.000028500 0.000148228 21 1 0.000036650 -0.000001346 0.000002383 22 1 -0.000001814 -0.000001981 0.000067742 23 1 -0.000001789 0.000001755 0.000067930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217303 RMS 0.000731308 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 = 0.000000139 at pt 34 Maximum DWI gradient std dev = 0.006297223 at pt 35 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 = 0.26996 NET REACTION COORDINATE UP TO THIS POINT = 5.37514 # 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 -1.001849 0.673092 -1.162777 2 6 0 -1.001585 -0.671337 -1.163893 3 6 0 -2.473119 -0.000749 0.458049 4 8 0 -1.856841 1.165866 -0.160407 5 1 0 -0.509934 1.450927 -1.705066 6 1 0 -0.509325 -1.448078 -1.707435 7 1 0 -2.224836 -0.001600 1.526378 8 8 0 -1.856421 -1.166102 -0.162369 9 1 0 -3.542921 -0.000736 0.209932 10 6 0 2.126793 -0.729782 -0.721138 11 6 0 1.544714 -1.420219 0.271482 12 6 0 0.879271 -0.772575 1.448798 13 6 0 0.878956 0.770069 1.450236 14 6 0 1.543491 1.420190 0.273771 15 6 0 2.126085 0.731859 -0.720009 16 1 0 2.616258 -1.221229 -1.558452 17 1 0 1.523498 -2.509168 0.279390 18 1 0 -0.169418 -1.142992 1.497664 19 1 0 -0.169852 1.139946 1.500415 20 1 0 1.521210 2.509104 0.283374 21 1 0 2.614930 1.225074 -1.556645 22 1 0 1.369986 -1.138914 2.374694 23 1 0 1.370082 1.134891 2.376519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344430 0.000000 3 C 2.290365 2.290370 0.000000 4 O 1.406621 2.261362 1.457147 0.000000 5 H 1.068216 2.244681 3.261982 2.069152 0.000000 6 H 2.244682 1.068216 3.261989 3.322920 2.899006 7 H 3.030258 3.030255 1.096800 2.084140 3.936109 8 O 2.261359 1.406623 1.457149 2.331969 3.322918 9 H 2.965707 2.965719 1.098198 2.083501 3.869567 10 C 3.457095 3.160094 4.804285 4.447160 3.560329 11 C 3.595001 3.017410 4.265288 4.294757 4.046209 12 C 3.528299 3.220873 3.579919 3.719328 4.101307 13 C 3.220974 3.528138 3.579805 3.199283 3.514046 14 C 3.016717 3.594269 4.264526 3.437361 2.851894 15 C 3.159663 3.456632 4.803874 4.045394 2.904478 16 H 4.103134 3.680604 5.608708 5.259407 4.115215 17 H 4.310917 3.440455 4.721973 5.012582 4.873938 18 H 3.327018 2.828223 2.773545 3.305664 4.135438 19 H 2.828916 3.327321 2.773581 2.367474 3.238438 20 H 3.439204 4.309789 4.720650 3.662302 3.033015 21 H 3.679798 4.102415 5.608019 4.685053 3.136530 22 H 4.628463 4.285391 4.442792 4.706501 5.185154 23 H 4.285550 4.628367 4.443017 4.104873 4.504851 6 7 8 9 10 6 H 0.000000 7 H 3.936092 0.000000 8 O 2.069157 2.084145 0.000000 9 H 3.869600 1.862895 2.083499 0.000000 10 C 2.904797 4.951590 4.045811 5.791722 0.000000 11 C 2.852361 4.218619 3.438098 5.282305 1.341943 12 C 3.513732 3.199360 3.199177 4.656856 2.503350 13 C 4.101023 3.199187 3.719078 4.656768 2.919163 14 C 4.045514 4.217915 4.294010 5.281543 2.439767 15 C 3.559848 4.951235 4.446748 5.791296 1.461642 16 H 3.137343 5.868548 4.685823 6.523210 1.087286 17 H 3.034099 4.678983 3.663718 5.653818 2.128669 18 H 3.237479 2.351243 2.366901 3.787284 3.219690 19 H 4.135628 2.350907 3.305636 3.787360 3.702129 20 H 4.872954 4.677773 5.011409 5.652443 3.444729 21 H 4.114541 5.867972 5.258774 6.522464 2.181241 22 H 4.504572 3.864695 4.104525 5.488014 3.213148 23 H 5.184842 3.864944 4.706468 5.488292 3.693927 11 12 13 14 15 11 C 0.000000 12 C 1.499443 0.000000 13 C 2.574889 1.542644 0.000000 14 C 2.840410 2.574897 1.499445 0.000000 15 C 2.439772 2.919176 2.503349 1.341944 0.000000 16 H 2.129897 3.501709 4.004459 3.388947 2.181240 17 H 1.089184 2.190501 3.541145 3.929412 3.444730 18 H 2.125706 1.113259 2.182003 3.316907 3.701685 19 H 3.317297 2.181986 1.113250 2.125732 3.219961 20 H 3.929411 3.541146 2.190503 1.089185 2.128674 21 H 3.388950 4.004472 3.501710 2.129900 1.087286 22 H 2.129122 1.110085 2.177142 3.315568 3.694410 23 H 3.315157 2.177152 1.110090 2.129088 3.212859 16 17 18 19 20 16 H 0.000000 17 H 2.496112 0.000000 18 H 4.135935 2.493310 0.000000 19 H 4.763846 4.204090 2.282940 0.000000 20 H 4.301958 5.018274 4.203633 2.493085 0.000000 21 H 2.446304 4.301954 4.763311 4.136167 2.496122 22 H 4.126695 2.508278 1.771712 2.885943 4.207674 23 H 4.752710 4.207214 2.886382 1.771717 2.508497 21 22 23 21 H 0.000000 22 H 4.753288 0.000000 23 H 4.126446 2.273806 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): 1.7869534 0.8988914 0.8573975 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 370.4907954613 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000350 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556746446990E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=4.05D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.93D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.78D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-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 -0.001810513 0.000001214 -0.000851559 2 6 -0.001810298 -0.000000633 -0.000851403 3 6 -0.000898539 -0.000000351 -0.000029442 4 8 -0.001726789 -0.000006631 -0.000577176 5 1 -0.000170702 -0.000000269 -0.000087970 6 1 -0.000170747 0.000000349 -0.000088000 7 1 -0.000016960 0.000000060 -0.000022600 8 8 -0.001724600 0.000006629 -0.000575393 9 1 -0.000082601 -0.000000145 0.000057654 10 6 0.000825817 -0.000017395 0.000242454 11 6 0.001812091 -0.000010518 0.000753582 12 6 0.001158744 -0.000009775 0.000391897 13 6 0.001159550 0.000009915 0.000392613 14 6 0.001814437 0.000010414 0.000754812 15 6 0.000827028 0.000017141 0.000243349 16 1 0.000049592 0.000000974 0.000009242 17 1 0.000231831 0.000020330 0.000108276 18 1 0.000103279 0.000013403 -0.000046854 19 1 0.000103350 -0.000013143 -0.000046837 20 1 0.000232234 -0.000020407 0.000108417 21 1 0.000049794 -0.000000990 0.000009362 22 1 0.000021970 -0.000001768 0.000052716 23 1 0.000022031 0.000001595 0.000052860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814437 RMS 0.000635674 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 = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.005144321 at pt 35 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 = 0.26996 NET REACTION COORDINATE UP TO THIS POINT = 5.64510 # 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 -1.015609 0.673088 -1.169031 2 6 0 -1.015343 -0.671328 -1.170146 3 6 0 -2.480237 -0.000752 0.457853 4 8 0 -1.867177 1.165862 -0.163840 5 1 0 -0.524906 1.450864 -1.712504 6 1 0 -0.524299 -1.448008 -1.714877 7 1 0 -2.226213 -0.001596 1.524843 8 8 0 -1.866746 -1.166098 -0.165793 9 1 0 -3.551330 -0.000749 0.215386 10 6 0 2.133809 -0.729801 -0.719230 11 6 0 1.558208 -1.420286 0.277009 12 6 0 0.888372 -0.772573 1.451720 13 6 0 0.888063 0.770067 1.453164 14 6 0 1.557003 1.420256 0.279306 15 6 0 2.133110 0.731875 -0.718096 16 1 0 2.621780 -1.221192 -1.557461 17 1 0 1.543357 -2.509283 0.288519 18 1 0 -0.161059 -1.142111 1.494057 19 1 0 -0.161486 1.139088 1.496813 20 1 0 1.541103 2.509219 0.292518 21 1 0 2.620470 1.225036 -1.555643 22 1 0 1.373462 -1.139351 2.380246 23 1 0 1.373567 1.135311 2.382085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344417 0.000000 3 C 2.290403 2.290408 0.000000 4 O 1.406557 2.261314 1.457165 0.000000 5 H 1.068217 2.244633 3.262048 2.069125 0.000000 6 H 2.244634 1.068216 3.262054 3.322853 2.898873 7 H 3.029475 3.029474 1.096812 2.084110 3.935035 8 O 2.261311 1.406560 1.457167 2.331960 3.322851 9 H 2.966572 2.966581 1.098194 2.083546 3.870811 10 C 3.476960 3.181808 4.817308 4.462049 3.579198 11 C 3.619086 3.046039 4.284486 4.314600 4.067066 12 C 3.547311 3.241690 3.595970 3.736390 4.117443 13 C 3.241802 3.547158 3.595866 3.219116 3.532905 14 C 3.045369 3.618369 4.283742 3.462095 2.881422 15 C 3.181388 3.476505 4.816904 4.061754 2.927600 16 H 4.119439 3.698787 5.619746 5.271712 4.131048 17 H 4.335925 3.471703 4.744545 5.034189 4.895362 18 H 3.334253 2.837149 2.784781 3.314544 4.139799 19 H 2.837853 3.334569 2.784830 2.380729 3.244842 20 H 3.470487 4.334822 4.743254 3.691781 3.067348 21 H 3.697997 4.118730 5.619068 4.698893 3.157371 22 H 4.646500 4.304732 4.454548 4.721030 5.202270 23 H 4.304908 4.646415 4.454785 4.121297 4.524315 6 7 8 9 10 6 H 0.000000 7 H 3.935022 0.000000 8 O 2.069129 2.084114 0.000000 9 H 3.870837 1.862958 2.083544 0.000000 10 C 2.927913 4.957412 4.062153 5.807394 0.000000 11 C 2.881876 4.229847 3.462801 5.303419 1.341856 12 C 3.532589 3.209422 3.218987 4.672813 2.503191 13 C 4.117172 3.209255 3.736138 4.672736 2.919038 14 C 4.066389 4.229154 4.313860 5.302679 2.439779 15 C 3.578727 4.957060 4.461635 5.806977 1.461676 16 H 3.158171 5.872908 4.699643 6.537565 1.087297 17 H 3.068404 4.693256 3.693149 5.679254 2.128555 18 H 3.243882 2.359360 2.380135 3.798900 3.214819 19 H 4.140006 2.359034 3.314521 3.798990 3.697563 20 H 4.894401 4.692066 5.033034 5.677919 3.444733 21 H 4.130386 5.872338 5.271082 6.536834 2.181241 22 H 4.524024 3.870899 4.120919 5.498782 3.217547 23 H 5.201973 3.871154 4.720994 5.499075 3.697940 11 12 13 14 15 11 C 0.000000 12 C 1.499386 0.000000 13 C 2.574894 1.542640 0.000000 14 C 2.840543 2.574901 1.499389 0.000000 15 C 2.439783 2.919047 2.503192 1.341856 0.000000 16 H 2.129813 3.501590 4.004342 3.388911 2.181240 17 H 1.089159 2.190480 3.541178 3.929573 3.444733 18 H 2.124728 1.113398 2.181457 3.315581 3.697115 19 H 3.315971 2.181440 1.113389 2.124755 3.215092 20 H 3.929573 3.541181 2.190481 1.089159 2.128559 21 H 3.388914 4.004352 3.501592 2.129815 1.087296 22 H 2.129944 1.109955 2.177377 3.316507 3.698415 23 H 3.316099 2.177387 1.109960 2.129910 3.217264 16 17 18 19 20 16 H 0.000000 17 H 2.495960 0.000000 18 H 4.130643 2.495499 0.000000 19 H 4.758791 4.204411 2.281200 0.000000 20 H 4.301890 5.018504 4.203958 2.495275 0.000000 21 H 2.446229 4.301888 4.758251 4.130878 2.495969 22 H 4.131650 2.506172 1.772031 2.885793 4.206991 23 H 4.757223 4.206532 2.886229 1.772035 2.506387 21 22 23 21 H 0.000000 22 H 4.757791 0.000000 23 H 4.131406 2.274663 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): 1.7840465 0.8903392 0.8502630 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 369.9252547618 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000394 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560642596460E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.04D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.62D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.60D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001531443 0.000001043 -0.000658633 2 6 -0.001531201 -0.000000655 -0.000658458 3 6 -0.000824769 -0.000000302 -0.000023861 4 8 -0.001605114 -0.000003040 -0.000530859 5 1 -0.000142723 -0.000000099 -0.000067647 6 1 -0.000142733 0.000000155 -0.000067651 7 1 -0.000014677 0.000000052 -0.000023265 8 8 -0.001603385 0.000003051 -0.000529486 9 1 -0.000073381 -0.000000123 0.000054854 10 6 0.000849812 -0.000009758 0.000247772 11 6 0.001482796 -0.000006175 0.000574642 12 6 0.001036564 -0.000006437 0.000323210 13 6 0.001037400 0.000006593 0.000323840 14 6 0.001484702 0.000006109 0.000575610 15 6 0.000850769 0.000009581 0.000248435 16 1 0.000059229 0.000000671 0.000013940 17 1 0.000176962 0.000012963 0.000077605 18 1 0.000091233 0.000009648 -0.000026637 19 1 0.000091310 -0.000009433 -0.000026589 20 1 0.000177280 -0.000013022 0.000077720 21 1 0.000059382 -0.000000685 0.000014026 22 1 0.000035947 -0.000001493 0.000040658 23 1 0.000036041 0.000001356 0.000040772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605114 RMS 0.000553085 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.004022993 at pt 35 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 = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.91508 # 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 -1.029094 0.673087 -1.174581 2 6 0 -1.028825 -0.671323 -1.175694 3 6 0 -2.487831 -0.000755 0.457646 4 8 0 -1.878231 1.165874 -0.167450 5 1 0 -0.539380 1.450809 -1.719024 6 1 0 -0.538774 -1.447949 -1.721398 7 1 0 -2.227716 -0.001591 1.523190 8 8 0 -1.877789 -1.166110 -0.169393 9 1 0 -3.560248 -0.000763 0.221182 10 6 0 2.142012 -0.729814 -0.716954 11 6 0 1.571061 -1.420328 0.281840 12 6 0 0.897718 -0.772572 1.454461 13 6 0 0.897418 0.770069 1.455911 14 6 0 1.569872 1.420297 0.284146 15 6 0 2.141321 0.731887 -0.715814 16 1 0 2.629022 -1.221160 -1.555784 17 1 0 1.560985 -2.509327 0.296031 18 1 0 -0.152291 -1.141323 1.491635 19 1 0 -0.152708 1.138323 1.494399 20 1 0 1.558761 2.509263 0.300044 21 1 0 2.627726 1.225002 -1.553957 22 1 0 1.378393 -1.139700 2.385030 23 1 0 1.378511 1.135644 2.386881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344410 0.000000 3 C 2.290445 2.290450 0.000000 4 O 1.406481 2.261270 1.457182 0.000000 5 H 1.068219 2.244596 3.262115 2.069081 0.000000 6 H 2.244597 1.068219 3.262120 3.322796 2.898760 7 H 3.028176 3.028177 1.096833 2.084077 3.933433 8 O 2.261267 1.406483 1.457184 2.331985 3.322794 9 H 2.967991 2.967999 1.098178 2.083569 3.872610 10 C 3.497637 3.204383 4.831838 4.478609 3.598489 11 C 3.642026 3.073243 4.303568 4.334503 4.086667 12 C 3.565726 3.261830 3.612656 3.754207 4.132758 13 C 3.261954 3.565581 3.612563 3.239783 3.550776 14 C 3.072594 3.641323 4.302841 3.486844 2.909049 15 C 3.203975 3.497187 4.831441 4.079933 2.951176 16 H 4.137064 3.718419 5.632537 5.285900 4.147872 17 H 4.358780 3.500192 4.765706 5.054713 4.914739 18 H 3.342091 2.846727 2.797280 3.324845 4.144553 19 H 2.847446 3.342423 2.797347 2.395815 3.251654 20 H 3.499008 4.357698 4.764444 3.719698 3.098250 21 H 3.717644 4.136364 5.631869 4.714823 3.179434 22 H 4.664013 4.323521 4.467627 4.736711 5.218415 23 H 4.323717 4.663940 4.467879 4.139069 4.542697 6 7 8 9 10 6 H 0.000000 7 H 3.933424 0.000000 8 O 2.069085 2.084080 0.000000 9 H 3.872631 1.863026 2.083568 0.000000 10 C 2.951481 4.964179 4.080315 5.824722 0.000000 11 C 2.909489 4.240810 3.487520 5.324395 1.341784 12 C 3.550454 3.219857 3.239632 4.689364 2.503026 13 C 4.132498 3.219697 3.753955 4.689299 2.918904 14 C 4.086004 4.240126 4.333770 5.323674 2.439779 15 C 3.598026 4.963831 4.478193 5.824314 1.461701 16 H 3.180219 5.878379 4.715555 6.553934 1.087308 17 H 3.099278 4.706263 3.721023 5.703115 2.128473 18 H 3.250687 2.367990 2.395197 3.811706 3.211079 19 H 4.144779 2.367676 3.324833 3.811814 3.694016 20 H 4.913798 4.705091 5.053574 5.701816 3.444718 21 H 4.147220 5.877813 5.285272 6.553217 2.181238 22 H 4.542389 3.878412 4.138659 5.510861 3.220780 23 H 5.218131 3.878678 4.736676 5.511172 3.700899 11 12 13 14 15 11 C 0.000000 12 C 1.499339 0.000000 13 C 2.574893 1.542642 0.000000 14 C 2.840627 2.574899 1.499342 0.000000 15 C 2.439783 2.918911 2.503027 1.341784 0.000000 16 H 2.129745 3.501460 4.004217 3.388870 2.181237 17 H 1.089138 2.190479 3.541197 3.929652 3.444719 18 H 2.124003 1.113498 2.180959 3.314479 3.693563 19 H 3.314871 2.180943 1.113489 2.124030 3.211355 20 H 3.929652 3.541200 2.190479 1.089138 2.128476 21 H 3.388874 4.004225 3.501463 2.129747 1.087307 22 H 2.130559 1.109860 2.177571 3.317223 3.701369 23 H 3.316816 2.177581 1.109865 2.130526 3.220500 16 17 18 19 20 16 H 0.000000 17 H 2.495856 0.000000 18 H 4.126602 2.497241 0.000000 19 H 4.754871 4.204542 2.279648 0.000000 20 H 4.301816 5.018592 4.204089 2.497015 0.000000 21 H 2.446164 4.301815 4.754327 4.126840 2.495863 22 H 4.135303 2.504623 1.772329 2.885634 4.206498 23 H 4.760558 4.206039 2.886070 1.772333 2.504837 21 22 23 21 H 0.000000 22 H 4.761121 0.000000 23 H 4.135061 2.275345 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): 1.7816647 0.8817091 0.8429151 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 369.3565257208 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000428 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564001864692E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.03D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.87D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.46D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.66D-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 -0.001291541 0.000000873 -0.000498731 2 6 -0.001291283 -0.000000640 -0.000498542 3 6 -0.000761620 -0.000000254 -0.000023359 4 8 -0.001471772 -0.000001138 -0.000470871 5 1 -0.000118447 0.000000041 -0.000050621 6 1 -0.000118439 -0.000000005 -0.000050612 7 1 -0.000015699 0.000000046 -0.000023103 8 8 -0.001470398 0.000001139 -0.000469798 9 1 -0.000065239 -0.000000104 0.000048995 10 6 0.000849372 -0.000004373 0.000241160 11 6 0.001219631 -0.000004635 0.000433849 12 6 0.000909394 -0.000004074 0.000254362 13 6 0.000910259 0.000004241 0.000254942 14 6 0.001221158 0.000004605 0.000434596 15 6 0.000850100 0.000004257 0.000241625 16 1 0.000065408 0.000000443 0.000016795 17 1 0.000135485 0.000007371 0.000054789 18 1 0.000079287 0.000006730 -0.000014497 19 1 0.000079370 -0.000006544 -0.000014414 20 1 0.000135729 -0.000007411 0.000054882 21 1 0.000065516 -0.000000454 0.000016854 22 1 0.000041798 -0.000001172 0.000030805 23 1 0.000041928 0.000001056 0.000030896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471772 RMS 0.000481498 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 = 0.000000097 at pt 45 Maximum DWI gradient std dev = 0.003239776 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 6.18507 # 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 -1.042240 0.673086 -1.179374 2 6 0 -1.041968 -0.671321 -1.180485 3 6 0 -2.495965 -0.000757 0.457380 4 8 0 -1.889872 1.165897 -0.171103 5 1 0 -0.553251 1.450764 -1.724540 6 1 0 -0.552643 -1.447901 -1.726913 7 1 0 -2.229740 -0.001587 1.521441 8 8 0 -1.889419 -1.166133 -0.173038 9 1 0 -3.569667 -0.000776 0.226946 10 6 0 2.151343 -0.729823 -0.714382 11 6 0 1.583362 -1.420359 0.286008 12 6 0 0.907114 -0.772574 1.456892 13 6 0 0.906824 0.770072 1.458348 14 6 0 1.582188 1.420328 0.288322 15 6 0 2.150660 0.731895 -0.713239 16 1 0 2.637954 -1.221134 -1.553482 17 1 0 1.576713 -2.509341 0.302110 18 1 0 -0.143346 -1.140632 1.489955 19 1 0 -0.143751 1.137654 1.492733 20 1 0 1.574516 2.509277 0.306135 21 1 0 2.636670 1.224974 -1.551648 22 1 0 1.384290 -1.139968 2.389079 23 1 0 1.384427 1.135896 2.390939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344407 0.000000 3 C 2.290490 2.290494 0.000000 4 O 1.406398 2.261230 1.457197 0.000000 5 H 1.068222 2.244567 3.262181 2.069027 0.000000 6 H 2.244568 1.068222 3.262186 3.322749 2.898665 7 H 3.026507 3.026508 1.096860 2.084043 3.931454 8 O 2.261228 1.406400 1.457198 2.332032 3.322748 9 H 2.969800 2.969807 1.098151 2.083574 3.874794 10 C 3.518997 3.227679 4.847890 4.496702 3.618039 11 C 3.663829 3.099035 4.322678 4.354426 4.104968 12 C 3.583268 3.280995 3.629831 3.772422 4.146975 13 C 3.281133 3.583133 3.629750 3.260873 3.567343 14 C 3.098406 3.663138 4.321967 3.511553 2.934730 15 C 3.227282 3.518551 4.847499 4.099776 2.975002 16 H 4.155942 3.739418 5.647124 5.301895 4.165583 17 H 4.379674 3.526173 4.785792 5.074299 4.932188 18 H 3.350060 2.856401 2.810755 3.336097 4.149257 19 H 2.857142 3.350414 2.810845 2.412071 3.258308 20 H 3.525017 4.378610 4.784554 3.746252 3.125937 21 H 3.738655 4.155246 5.646463 4.732755 3.202572 22 H 4.680712 4.341444 4.481700 4.753070 5.233336 23 H 4.341663 4.680651 4.481972 4.157642 4.559704 6 7 8 9 10 6 H 0.000000 7 H 3.931447 0.000000 8 O 2.069031 2.084046 0.000000 9 H 3.874812 1.863095 2.083574 0.000000 10 C 2.975298 4.972235 4.100144 5.843592 0.000000 11 C 2.935154 4.251936 3.512202 5.345317 1.341724 12 C 3.567011 3.230858 3.260699 4.706380 2.502871 13 C 4.146725 3.230708 3.772172 4.706329 2.918778 14 C 4.104316 4.251261 4.353698 5.344615 2.439774 15 C 3.617581 4.971890 4.496283 5.843192 1.461718 16 H 3.203344 5.885311 4.733472 6.572196 1.087320 17 H 3.126939 4.718546 3.747538 5.725711 2.128413 18 H 3.257327 2.377279 2.411425 3.825460 3.208343 19 H 4.149506 2.376983 3.336103 3.825590 3.691379 20 H 4.931262 4.717390 5.073174 5.724443 3.444699 21 H 4.164937 5.884749 5.301268 6.571490 2.181235 22 H 4.559377 3.887148 4.157198 5.523972 3.223051 23 H 5.233063 3.887428 4.753040 5.524304 3.702983 11 12 13 14 15 11 C 0.000000 12 C 1.499301 0.000000 13 C 2.574892 1.542646 0.000000 14 C 2.840688 2.574898 1.499303 0.000000 15 C 2.439778 2.918783 2.502873 1.341724 0.000000 16 H 2.129690 3.501337 4.004101 3.388835 2.181234 17 H 1.089121 2.190489 3.541212 3.929696 3.444699 18 H 2.123501 1.113565 2.180514 3.313594 3.690919 19 H 3.313990 2.180498 1.113555 2.123529 3.208624 20 H 3.929697 3.541216 2.190488 1.089122 2.128416 21 H 3.388838 4.004107 3.501339 2.129691 1.087319 22 H 2.130998 1.109796 2.177725 3.317749 3.703453 23 H 3.317340 2.177735 1.109801 2.130965 3.222771 16 17 18 19 20 16 H 0.000000 17 H 2.495783 0.000000 18 H 4.123666 2.498588 0.000000 19 H 4.751966 4.204538 2.278287 0.000000 20 H 4.301748 5.018620 4.204083 2.498360 0.000000 21 H 2.446109 4.301748 4.751413 4.123908 2.495789 22 H 4.137879 2.503527 1.772595 2.885464 4.206165 23 H 4.762917 4.205702 2.885904 1.772598 2.503740 21 22 23 21 H 0.000000 22 H 4.763479 0.000000 23 H 4.137637 2.275864 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): 1.7798532 0.8730639 0.8354036 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 368.7891122696 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000452 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566905870967E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.30D-08 Max=7.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.001086547 0.000000765 -0.000367054 2 6 -0.001086303 -0.000000654 -0.000366874 3 6 -0.000708071 -0.000000209 -0.000027247 4 8 -0.001332882 -0.000000347 -0.000403794 5 1 -0.000097717 0.000000141 -0.000036563 6 1 -0.000097696 -0.000000120 -0.000036546 7 1 -0.000019035 0.000000039 -0.000021869 8 8 -0.001331773 0.000000326 -0.000402936 9 1 -0.000058636 -0.000000086 0.000040906 10 6 0.000828616 -0.000001134 0.000226786 11 6 0.001012709 -0.000004056 0.000324768 12 6 0.000783214 -0.000002599 0.000187932 13 6 0.000784116 0.000002776 0.000188494 14 6 0.001013902 0.000004062 0.000325330 15 6 0.000829139 0.000001062 0.000227088 16 1 0.000068532 0.000000292 0.000018299 17 1 0.000105081 0.000003746 0.000038328 18 1 0.000068009 0.000004613 -0.000008671 19 1 0.000068096 -0.000004442 -0.000008554 20 1 0.000105262 -0.000003769 0.000038397 21 1 0.000068600 -0.000000301 0.000018333 22 1 0.000041610 -0.000000824 0.000022685 23 1 0.000041773 0.000000720 0.000022761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332882 RMS 0.000419206 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 = 0.000000086 at pt 45 Maximum DWI gradient std dev = 0.002904831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.45508 # 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 -1.054997 0.673086 -1.183367 2 6 0 -1.054722 -0.671320 -1.184476 3 6 0 -2.504718 -0.000760 0.456995 4 8 0 -1.901968 1.165925 -0.174671 5 1 0 -0.566443 1.450726 -1.728987 6 1 0 -0.565833 -1.447861 -1.731359 7 1 0 -2.232707 -0.001583 1.519621 8 8 0 -1.901506 -1.166161 -0.176599 9 1 0 -3.579596 -0.000788 0.232272 10 6 0 2.161726 -0.729829 -0.711590 11 6 0 1.595237 -1.420384 0.289566 12 6 0 0.916374 -0.772576 1.458882 13 6 0 0.916095 0.770076 1.460346 14 6 0 1.594076 1.420353 0.291886 15 6 0 2.161048 0.731900 -0.710444 16 1 0 2.648511 -1.221111 -1.550622 17 1 0 1.590956 -2.509345 0.306981 18 1 0 -0.134443 -1.140029 1.488532 19 1 0 -0.134831 1.137075 1.491329 20 1 0 1.588782 2.509282 0.311016 21 1 0 2.647235 1.224951 -1.548785 22 1 0 1.390635 -1.140167 2.392431 23 1 0 1.390798 1.136078 2.394300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344406 0.000000 3 C 2.290535 2.290538 0.000000 4 O 1.406314 2.261195 1.457210 0.000000 5 H 1.068227 2.244546 3.262245 2.068971 0.000000 6 H 2.244547 1.068227 3.262249 3.322712 2.898588 7 H 3.024621 3.024622 1.096889 2.084008 3.929262 8 O 2.261193 1.406317 1.457212 2.332087 3.322710 9 H 2.971825 2.971830 1.098117 2.083568 3.877179 10 C 3.540911 3.251551 4.865474 4.516169 3.637695 11 C 3.684547 3.123488 4.342004 4.374352 4.121977 12 C 3.599684 3.298911 3.647376 3.790691 4.159848 13 C 3.299065 3.599559 3.647310 3.281990 3.582325 14 C 3.122878 3.683866 4.341306 3.536204 2.958495 15 C 3.251163 3.540467 4.865088 4.121108 2.998892 16 H 4.175983 3.761685 5.663529 5.319591 4.184072 17 H 4.398872 3.549985 4.805211 5.093145 4.947899 18 H 3.357655 2.865584 2.824926 3.347807 4.153440 19 H 2.866355 3.358038 2.825045 2.428819 3.264215 20 H 3.548854 4.397822 4.803995 3.771716 3.150738 21 H 3.760931 4.175290 5.662874 4.752570 3.226635 22 H 4.696310 4.358193 4.496436 4.769623 5.246805 23 H 4.358438 4.696264 4.496732 4.176460 4.575073 6 7 8 9 10 6 H 0.000000 7 H 3.929257 0.000000 8 O 2.068975 2.084011 0.000000 9 H 3.877194 1.863163 2.083568 0.000000 10 C 2.999180 4.981937 4.121463 5.863886 0.000000 11 C 2.958904 4.263706 3.536828 5.366323 1.341674 12 C 3.581981 3.242658 3.281792 4.723767 2.502735 13 C 4.159607 3.242519 3.790446 4.723731 2.918667 14 C 4.121332 4.263040 4.373629 5.365638 2.439769 15 C 3.637239 4.981594 4.515747 5.863492 1.461729 16 H 3.227397 5.894060 4.753275 6.592209 1.087333 17 H 3.151717 4.730726 3.772967 5.747438 2.128367 18 H 3.263212 2.387413 2.428138 3.839940 3.206430 19 H 4.153718 2.387138 3.347838 3.840099 3.689493 20 H 4.946983 4.729583 5.092029 5.746197 3.444681 21 H 4.183427 5.893500 5.318962 6.591511 2.181233 22 H 4.574722 3.897022 4.175976 5.537839 3.224578 23 H 5.246542 3.897323 4.769601 5.538199 3.704388 11 12 13 14 15 11 C 0.000000 12 C 1.499270 0.000000 13 C 2.574893 1.542653 0.000000 14 C 2.840739 2.574898 1.499272 0.000000 15 C 2.439772 2.918670 2.502737 1.341674 0.000000 16 H 2.129645 3.501229 4.004001 3.388806 2.181232 17 H 1.089109 2.190503 3.541228 3.929729 3.444682 18 H 2.123184 1.113605 2.180121 3.312899 3.689023 19 H 3.313302 2.180104 1.113596 2.123213 3.206717 20 H 3.929730 3.541231 2.190503 1.089110 2.128370 21 H 3.388809 4.004005 3.501232 2.129646 1.087333 22 H 2.131297 1.109756 2.177842 3.318123 3.704862 23 H 3.317710 2.177853 1.109762 2.131263 3.224295 16 17 18 19 20 16 H 0.000000 17 H 2.495729 0.000000 18 H 4.121634 2.499618 0.000000 19 H 4.749896 4.204451 2.277106 0.000000 20 H 4.301693 5.018630 4.203988 2.499386 0.000000 21 H 2.446063 4.301693 4.749332 4.121881 2.495734 22 H 4.139623 2.502774 1.772821 2.885284 4.205951 23 H 4.764514 4.205481 2.885730 1.772824 2.502990 21 22 23 21 H 0.000000 22 H 4.765082 0.000000 23 H 4.139378 2.276245 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): 1.7786561 0.8644558 0.8277725 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 368.2270270856 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000464 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569421404199E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.14D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.53D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-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 -0.000911976 0.000000738 -0.000259116 2 6 -0.000911749 -0.000000718 -0.000258948 3 6 -0.000662320 -0.000000170 -0.000034160 4 8 -0.001194200 -0.000000114 -0.000335302 5 1 -0.000080187 0.000000195 -0.000025051 6 1 -0.000080161 -0.000000186 -0.000025031 7 1 -0.000023633 0.000000033 -0.000019539 8 8 -0.001193291 0.000000069 -0.000334599 9 1 -0.000053703 -0.000000069 0.000031567 10 6 0.000793017 0.000000397 0.000208099 11 6 0.000850867 -0.000003524 0.000240878 12 6 0.000662885 -0.000001792 0.000126100 13 6 0.000663823 0.000001973 0.000126663 14 6 0.000851763 0.000003556 0.000241276 15 6 0.000793356 -0.000000438 0.000208264 16 1 0.000069203 0.000000219 0.000018899 17 1 0.000083209 0.000001715 0.000026700 18 1 0.000057659 0.000003167 -0.000007290 19 1 0.000057747 -0.000003004 -0.000007143 20 1 0.000083336 -0.000001724 0.000026746 21 1 0.000069237 -0.000000228 0.000018912 22 1 0.000037463 -0.000000496 0.000016005 23 1 0.000037656 0.000000400 0.000016070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194200 RMS 0.000364927 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 = 0.000000076 at pt 45 Maximum DWI gradient std dev = 0.002788364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 6.72510 # 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 -1.067322 0.673087 -1.186520 2 6 0 -1.067044 -0.671320 -1.187625 3 6 0 -2.514172 -0.000762 0.456434 4 8 0 -1.914400 1.165953 -0.178036 5 1 0 -0.578896 1.450695 -1.732313 6 1 0 -0.578283 -1.447830 -1.734682 7 1 0 -2.237024 -0.001579 1.517761 8 8 0 -1.913929 -1.166189 -0.179957 9 1 0 -3.590057 -0.000799 0.236774 10 6 0 2.173080 -0.729833 -0.708646 11 6 0 1.606812 -1.420407 0.292566 12 6 0 0.925329 -0.772578 1.460314 13 6 0 0.925065 0.770081 1.461786 14 6 0 1.605662 1.420377 0.294891 15 6 0 2.172405 0.731903 -0.707499 16 1 0 2.660618 -1.221093 -1.547273 17 1 0 1.604125 -2.509350 0.310863 18 1 0 -0.125777 -1.139503 1.486889 19 1 0 -0.126146 1.136577 1.489714 20 1 0 1.601969 2.509287 0.314904 21 1 0 2.659345 1.224931 -1.545435 22 1 0 1.396936 -1.140311 2.395124 23 1 0 1.397135 1.136204 2.397001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344407 0.000000 3 C 2.290577 2.290580 0.000000 4 O 1.406235 2.261162 1.457224 0.000000 5 H 1.068235 2.244532 3.262305 2.068919 0.000000 6 H 2.244533 1.068235 3.262309 3.322682 2.898526 7 H 3.022665 3.022668 1.096917 2.083973 3.927017 8 O 2.261161 1.406238 1.457225 2.332143 3.322680 9 H 2.973899 2.973904 1.098080 2.083555 3.879591 10 C 3.563250 3.275859 4.884597 4.536854 3.657317 11 C 3.704241 3.146681 4.361737 4.394275 4.137715 12 C 3.614739 3.315327 3.665194 3.808695 4.171152 13 C 3.315499 3.614626 3.665144 3.302770 3.595470 14 C 3.146087 3.703567 4.361051 3.560791 2.980398 15 C 3.275478 3.562807 4.884214 4.143756 3.022676 16 H 4.197094 3.785110 5.681769 5.338875 4.203231 17 H 4.416637 3.571969 4.824373 5.111447 4.962067 18 H 3.364387 2.873710 2.839542 3.359505 4.156646 19 H 2.874519 3.364807 2.839696 2.445425 3.268809 20 H 3.570857 4.415596 4.823173 3.796366 3.172994 21 H 3.784362 4.196400 5.681116 4.774139 3.251476 22 H 4.710537 4.373471 4.511526 4.785912 5.258609 23 H 4.373745 4.710506 4.511853 4.194993 4.588556 6 7 8 9 10 6 H 0.000000 7 H 3.927015 0.000000 8 O 2.068923 2.083975 0.000000 9 H 3.879603 1.863230 2.083555 0.000000 10 C 3.022956 4.993622 4.144099 5.885495 0.000000 11 C 2.980792 4.276593 3.561393 5.387564 1.341633 12 C 3.595110 3.255490 3.302545 4.741456 2.502619 13 C 4.170922 3.255364 3.808457 4.741438 2.918572 14 C 4.137075 4.275933 4.393555 5.386893 2.439765 15 C 3.656860 4.993280 4.536429 5.885106 1.461737 16 H 3.252231 5.904959 4.774835 6.613840 1.087347 17 H 3.173953 4.743410 3.797589 5.768695 2.128330 18 H 3.267774 2.398580 2.444703 3.854954 3.205145 19 H 4.156959 2.398330 3.359568 3.855147 3.688186 20 H 4.961157 4.742276 5.110338 5.767475 3.444666 21 H 4.202582 5.904398 5.338241 6.613146 2.181232 22 H 4.588176 3.907959 4.194466 5.552213 3.225567 23 H 5.258356 3.908289 4.785903 5.552607 3.705297 11 12 13 14 15 11 C 0.000000 12 C 1.499245 0.000000 13 C 2.574897 1.542660 0.000000 14 C 2.840785 2.574901 1.499248 0.000000 15 C 2.439767 2.918575 2.502622 1.341633 0.000000 16 H 2.129610 3.501139 4.003918 3.388785 2.181231 17 H 1.089100 2.190520 3.541245 3.929759 3.444666 18 H 2.123012 1.113627 2.179773 3.312360 3.687702 19 H 3.312774 2.179756 1.113617 2.123042 3.205440 20 H 3.929760 3.541249 2.190519 1.089100 2.128332 21 H 3.388788 4.003921 3.501142 2.129611 1.087347 22 H 2.131491 1.109735 2.177931 3.318384 3.705781 23 H 3.317961 2.177942 1.109740 2.131456 3.225278 16 17 18 19 20 16 H 0.000000 17 H 2.495686 0.000000 18 H 4.120291 2.500416 0.000000 19 H 4.748468 4.204320 2.276082 0.000000 20 H 4.301648 5.018639 4.203847 2.500179 0.000000 21 H 2.446026 4.301649 4.747889 4.120545 2.495691 22 H 4.140762 2.502267 1.773006 2.885094 4.205820 23 H 4.765557 4.205339 2.885552 1.773008 2.502487 21 22 23 21 H 0.000000 22 H 4.766136 0.000000 23 H 4.140513 2.276516 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): 1.7781165 0.8559296 0.8200607 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 367.6738756709 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000464 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571604406148E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.98D-08 Max=7.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.56D-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 -0.000763491 0.000000766 -0.000170908 2 6 -0.000763303 -0.000000815 -0.000170768 3 6 -0.000622165 -0.000000136 -0.000042407 4 8 -0.001060654 -0.000000052 -0.000269824 5 1 -0.000065441 0.000000200 -0.000015657 6 1 -0.000065413 -0.000000201 -0.000015634 7 1 -0.000028535 0.000000030 -0.000016360 8 8 -0.001059903 -0.000000008 -0.000269234 9 1 -0.000050209 -0.000000056 0.000021960 10 6 0.000748158 0.000000748 0.000187765 11 6 0.000723393 -0.000002688 0.000176297 12 6 0.000551839 -0.000001443 0.000070408 13 6 0.000552813 0.000001622 0.000070988 14 6 0.000724011 0.000002744 0.000176546 15 6 0.000748341 -0.000000772 0.000187826 16 1 0.000068081 0.000000220 0.000018981 17 1 0.000067501 0.000000734 0.000018553 18 1 0.000048368 0.000002240 -0.000008660 19 1 0.000048454 -0.000002077 -0.000008485 20 1 0.000067577 -0.000000735 0.000018575 21 1 0.000068083 -0.000000228 0.000018972 22 1 0.000031138 -0.000000218 0.000010501 23 1 0.000031357 0.000000124 0.000010563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060654 RMS 0.000317751 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002619238 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 = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 6.99512 # 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 -1.079166 0.673087 -1.188789 2 6 0 -1.078885 -0.671322 -1.189892 3 6 0 -2.524391 -0.000764 0.455648 4 8 0 -1.927056 1.165977 -0.181099 5 1 0 -0.590547 1.450669 -1.734464 6 1 0 -0.589928 -1.447805 -1.736828 7 1 0 -2.243029 -0.001575 1.515892 8 8 0 -1.926576 -1.166214 -0.183013 9 1 0 -3.601072 -0.000810 0.240121 10 6 0 2.185328 -0.729836 -0.705608 11 6 0 1.618187 -1.420427 0.295052 12 6 0 0.933830 -0.772580 1.461082 13 6 0 0.933582 0.770086 1.462564 14 6 0 1.617046 1.420398 0.297379 15 6 0 2.184654 0.731906 -0.704460 16 1 0 2.674200 -1.221079 -1.543487 17 1 0 1.616562 -2.509355 0.313937 18 1 0 -0.117522 -1.139041 1.484610 19 1 0 -0.117868 1.136146 1.487472 20 1 0 1.614418 2.509294 0.317981 21 1 0 2.672925 1.224915 -1.541652 22 1 0 1.402766 -1.140416 2.397183 23 1 0 1.403010 1.136286 2.399066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344409 0.000000 3 C 2.290616 2.290619 0.000000 4 O 1.406163 2.261133 1.457237 0.000000 5 H 1.068244 2.244522 3.262361 2.068876 0.000000 6 H 2.244523 1.068244 3.262365 3.322659 2.898476 7 H 3.020768 3.020771 1.096942 2.083937 3.924859 8 O 2.261132 1.406166 1.457238 2.332192 3.322658 9 H 2.975891 2.975895 1.098042 2.083542 3.881886 10 C 3.585886 3.300461 4.905253 4.558609 3.676768 11 C 3.722942 3.168662 4.382030 4.414177 4.152184 12 C 3.628211 3.330005 3.683190 3.826150 4.180678 13 C 3.330200 3.628113 3.683160 3.322891 3.606542 14 C 3.168080 3.722273 4.381352 3.585294 3.000461 15 C 3.300085 3.585440 4.904871 4.167552 3.046189 16 H 4.219175 3.809582 5.701847 5.359636 4.222947 17 H 4.433179 3.592395 4.843615 5.129362 4.974844 18 H 3.369811 2.880268 2.854374 3.370773 4.158460 19 H 2.881127 3.370278 2.854571 2.461337 3.271578 20 H 3.591296 4.432142 4.842425 3.820422 3.192974 21 H 3.808834 4.218475 5.701191 4.797333 3.276948 22 H 4.723131 4.386998 4.526690 4.801531 5.268541 23 H 4.387306 4.723121 4.527056 4.212775 4.599910 6 7 8 9 10 6 H 0.000000 7 H 3.924858 0.000000 8 O 2.068880 2.083939 0.000000 9 H 3.881895 1.863297 2.083542 0.000000 10 C 3.046464 5.007571 4.167887 5.908325 0.000000 11 C 3.000844 4.290988 3.585877 5.409159 1.341598 12 C 3.606161 3.269539 3.322637 4.759382 2.502522 13 C 4.180459 3.269428 3.825923 4.759384 2.918493 14 C 4.151546 4.290333 4.413456 5.408500 2.439761 15 C 3.676307 5.007228 4.558178 5.907939 1.461742 16 H 3.277701 5.918287 4.798025 6.636969 1.087362 17 H 3.193920 4.757110 3.821625 5.789815 2.128299 18 H 3.270500 2.410930 2.460565 3.870329 3.204313 19 H 4.158817 2.410710 3.370876 3.870564 3.687302 20 H 4.973934 4.755980 5.128254 5.788611 3.444653 21 H 4.222291 5.917723 5.358993 6.636276 2.181232 22 H 4.599497 3.919879 4.212196 5.566868 3.226189 23 H 5.268298 3.920246 4.801540 5.567304 3.705865 11 12 13 14 15 11 C 0.000000 12 C 1.499225 0.000000 13 C 2.574901 1.542667 0.000000 14 C 2.840827 2.574906 1.499227 0.000000 15 C 2.439764 2.918495 2.502525 1.341598 0.000000 16 H 2.129584 3.501067 4.003852 3.388770 2.181231 17 H 1.089093 2.190537 3.541263 3.929788 3.444653 18 H 2.122950 1.113638 2.179467 3.311944 3.686800 19 H 3.312374 2.179449 1.113628 2.122981 3.204620 20 H 3.929790 3.541267 2.190537 1.089093 2.128301 21 H 3.388774 4.003854 3.501070 2.129584 1.087362 22 H 2.131612 1.109725 2.177996 3.318563 3.706364 23 H 3.318126 2.178007 1.109731 2.131576 3.225890 16 17 18 19 20 16 H 0.000000 17 H 2.495652 0.000000 18 H 4.119444 2.501057 0.000000 19 H 4.747511 4.204178 2.275189 0.000000 20 H 4.301613 5.018651 4.203688 2.500812 0.000000 21 H 2.445995 4.301614 4.746909 4.119708 2.495656 22 H 4.141489 2.501923 1.773152 2.884897 4.205741 23 H 4.766216 4.205243 2.885371 1.773154 2.502151 21 22 23 21 H 0.000000 22 H 4.766814 0.000000 23 H 4.141231 2.276703 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): 1.7782763 0.8475273 0.8123069 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 367.1331235677 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000455 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573503218546E-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.08D-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=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.83D-08 Max=7.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637356 0.000000831 -0.000099100 2 6 -0.000637145 -0.000000924 -0.000098939 3 6 -0.000585474 -0.000000097 -0.000050413 4 8 -0.000935976 -0.000000015 -0.000210385 5 1 -0.000053083 0.000000156 -0.000007994 6 1 -0.000053056 -0.000000162 -0.000007975 7 1 -0.000033001 0.000000019 -0.000012798 8 8 -0.000935339 -0.000000065 -0.000209885 9 1 -0.000047654 -0.000000040 0.000012931 10 6 0.000698856 0.000000349 0.000167800 11 6 0.000621221 -0.000001480 0.000126177 12 6 0.000452139 -0.000001415 0.000021729 13 6 0.000453123 0.000001581 0.000022325 14 6 0.000621626 0.000001551 0.000126300 15 6 0.000698856 -0.000000365 0.000167733 16 1 0.000065747 0.000000291 0.000018843 17 1 0.000056007 0.000000354 0.000012805 18 1 0.000040239 0.000001681 -0.000011428 19 1 0.000040316 -0.000001516 -0.000011222 20 1 0.000056051 -0.000000347 0.000012811 21 1 0.000065728 -0.000000296 0.000018819 22 1 0.000023961 0.000000029 0.000005902 23 1 0.000024214 -0.000000119 0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935976 RMS 0.000277005 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002346405 at pt 35 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 7.26513 # 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 -1.090471 0.673087 -1.190133 2 6 0 -1.090186 -0.671324 -1.191234 3 6 0 -2.535405 -0.000766 0.454608 4 8 0 -1.939834 1.165996 -0.183783 5 1 0 -0.601321 1.450648 -1.735386 6 1 0 -0.600697 -1.447786 -1.737747 7 1 0 -2.250955 -0.001572 1.514050 8 8 0 -1.939345 -1.166234 -0.185690 9 1 0 -3.612645 -0.000818 0.242073 10 6 0 2.198396 -0.729838 -0.702518 11 6 0 1.629422 -1.420445 0.297050 12 6 0 0.941743 -0.772581 1.461094 13 6 0 0.941514 0.770092 1.462588 14 6 0 1.628286 1.420418 0.299379 15 6 0 2.197721 0.731908 -0.701372 16 1 0 2.689189 -1.221066 -1.539302 17 1 0 1.628507 -2.509362 0.316333 18 1 0 -0.109827 -1.138630 1.481362 19 1 0 -0.110145 1.135770 1.484273 20 1 0 1.626368 2.509302 0.320376 21 1 0 2.687905 1.224902 -1.537474 22 1 0 1.407772 -1.140492 2.398615 23 1 0 1.408075 1.136337 2.400504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344411 0.000000 3 C 2.290652 2.290655 0.000000 4 O 1.406100 2.261107 1.457251 0.000000 5 H 1.068255 2.244517 3.262416 2.068844 0.000000 6 H 2.244518 1.068255 3.262420 3.322642 2.898435 7 H 3.019022 3.019025 1.096964 2.083901 3.922890 8 O 2.261105 1.406103 1.457253 2.332231 3.322641 9 H 2.977705 2.977708 1.098006 2.083532 3.883963 10 C 3.608685 3.325212 4.927409 4.581290 3.695910 11 C 3.740642 3.189426 4.402965 4.434012 4.165356 12 C 3.639897 3.342728 3.701253 3.842810 4.188231 13 C 3.342948 3.639815 3.701245 3.342072 3.615320 14 C 3.188853 3.739973 4.402293 3.609661 3.018664 15 C 3.324839 3.608235 4.927026 4.192338 3.069269 16 H 4.242117 3.834976 5.723739 5.381761 4.243107 17 H 4.448625 3.611431 4.863162 5.146983 4.986317 18 H 3.373554 2.884831 2.869214 3.381263 4.158533 19 H 2.885751 3.374078 2.869462 2.476103 3.272095 20 H 3.610337 4.447585 4.861977 3.844014 3.210842 21 H 3.834223 4.241406 5.723078 4.822024 3.302898 22 H 4.733856 4.398514 4.541672 4.816132 5.276403 23 H 4.398864 4.733870 4.542086 4.229410 4.608909 6 7 8 9 10 6 H 0.000000 7 H 3.922890 0.000000 8 O 2.068848 2.083903 0.000000 9 H 3.883971 1.863364 2.083533 0.000000 10 C 3.069539 5.023970 4.192667 5.932278 0.000000 11 C 3.019036 4.307159 3.610230 5.431172 1.341569 12 C 3.614914 3.284903 3.341785 4.777456 2.502443 13 C 4.188023 3.284810 3.842594 4.777482 2.918428 14 C 4.164714 4.306506 4.433289 5.430521 2.439759 15 C 3.695441 5.023625 4.580850 5.931891 1.461746 16 H 3.303654 5.934235 4.822717 6.661487 1.087377 17 H 3.211781 4.772187 3.845203 5.811023 2.128271 18 H 3.270962 2.424542 2.475270 3.885897 3.203800 19 H 4.158944 2.424356 3.381416 3.886181 3.686720 20 H 4.985402 4.771057 5.145870 5.809828 3.444641 21 H 4.242437 5.933664 5.381105 6.660789 2.181233 22 H 4.608456 3.932669 4.228769 5.581588 3.226569 23 H 5.276170 3.933082 4.816165 5.582076 3.706206 11 12 13 14 15 11 C 0.000000 12 C 1.499209 0.000000 13 C 2.574907 1.542674 0.000000 14 C 2.840864 2.574911 1.499211 0.000000 15 C 2.439761 2.918429 2.502446 1.341569 0.000000 16 H 2.129565 3.501011 4.003800 3.388761 2.181232 17 H 1.089088 2.190554 3.541281 3.929816 3.444642 18 H 2.122970 1.113644 2.179195 3.311623 3.686193 19 H 3.312073 2.179176 1.113633 2.123002 3.204122 20 H 3.929817 3.541286 2.190553 1.089088 2.128272 21 H 3.388765 4.003801 3.501014 2.129565 1.087377 22 H 2.131684 1.109724 2.178043 3.318686 3.706726 23 H 3.318229 2.178055 1.109730 2.131647 3.226258 16 17 18 19 20 16 H 0.000000 17 H 2.495622 0.000000 18 H 4.118943 2.501600 0.000000 19 H 4.746888 4.204043 2.274402 0.000000 20 H 4.301585 5.018665 4.203531 2.501345 0.000000 21 H 2.445969 4.301586 4.746257 4.119221 2.495626 22 H 4.141945 2.501685 1.773263 2.884694 4.205693 23 H 4.766620 4.205172 2.885190 1.773265 2.501922 21 22 23 21 H 0.000000 22 H 4.767245 0.000000 23 H 4.141675 2.276830 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): 1.7791735 0.8392926 0.8045522 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 366.6082987034 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000437 0.000000 0.000089 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.575160522177E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.07D-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=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.68D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-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 -0.000530393 0.000000898 -0.000040944 2 6 -0.000530224 -0.000001016 -0.000040820 3 6 -0.000550479 -0.000000074 -0.000056995 4 8 -0.000822631 -0.000000004 -0.000158748 5 1 -0.000042767 0.000000055 -0.000001747 6 1 -0.000042740 -0.000000064 -0.000001726 7 1 -0.000036555 0.000000017 -0.000009408 8 8 -0.000822072 -0.000000076 -0.000158300 9 1 -0.000045429 -0.000000031 0.000005102 10 6 0.000648512 -0.000000529 0.000149484 11 6 0.000537605 0.000000095 0.000086878 12 6 0.000364686 -0.000001637 -0.000019646 13 6 0.000365697 0.000001782 -0.000019023 14 6 0.000537791 -0.000000013 0.000086873 15 6 0.000648388 0.000000511 0.000149343 16 1 0.000062667 0.000000432 0.000018723 17 1 0.000047314 0.000000283 0.000008677 18 1 0.000033353 0.000001392 -0.000014629 19 1 0.000033417 -0.000001221 -0.000014400 20 1 0.000047318 -0.000000273 0.000008660 21 1 0.000062624 -0.000000436 0.000018675 22 1 0.000016820 0.000000251 0.000001949 23 1 0.000017099 -0.000000340 0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822631 RMS 0.000242119 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.002188551 at pt 95 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 = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 7.53513 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101169 0.673087 -1.190520 2 6 0 -1.100881 -0.671326 -1.191618 3 6 0 -2.547199 -0.000767 0.453306 4 8 0 -1.952641 1.166010 -0.186035 5 1 0 -0.611142 1.450629 -1.735038 6 1 0 -0.610511 -1.447770 -1.737394 7 1 0 -2.260900 -0.001568 1.512269 8 8 0 -1.952143 -1.166250 -0.187935 9 1 0 -3.624748 -0.000826 0.242503 10 6 0 2.212207 -0.729839 -0.699407 11 6 0 1.640530 -1.420461 0.298576 12 6 0 0.948956 -0.772582 1.460284 13 6 0 0.948750 0.770097 1.461792 14 6 0 1.639395 1.420435 0.300904 15 6 0 2.211528 0.731909 -0.698265 16 1 0 2.705507 -1.221056 -1.534742 17 1 0 1.640098 -2.509368 0.318137 18 1 0 -0.102813 -1.138261 1.476909 19 1 0 -0.103099 1.135440 1.479881 20 1 0 1.637955 2.509310 0.322173 21 1 0 2.704207 1.224890 -1.532927 22 1 0 1.411694 -1.140548 2.399416 23 1 0 1.412068 1.136363 2.401310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344413 0.000000 3 C 2.290686 2.290690 0.000000 4 O 1.406046 2.261083 1.457267 0.000000 5 H 1.068269 2.244514 3.262471 2.068825 0.000000 6 H 2.244516 1.068269 3.262475 3.322630 2.898400 7 H 3.017483 3.017486 1.096982 2.083866 3.921171 8 O 2.261082 1.406050 1.457268 2.332260 3.322629 9 H 2.979289 2.979292 1.097975 2.083529 3.885770 10 C 3.631509 3.349962 4.950983 4.604753 3.714602 11 C 3.757295 3.208928 4.424539 4.453712 4.177172 12 C 3.649621 3.353307 3.719247 3.858467 4.193645 13 C 3.353556 3.649558 3.719265 3.360081 3.621617 14 C 3.208360 3.756621 4.423868 3.633808 3.034945 15 C 3.349588 3.631050 4.950597 4.217952 3.091750 16 H 4.265800 3.861156 5.747378 5.405130 4.263587 17 H 4.463027 3.629149 4.883114 5.164336 4.996517 18 H 3.375333 2.887076 2.883865 3.390710 4.156604 19 H 2.888072 3.375927 2.884172 2.489381 3.270040 20 H 3.628052 4.461976 4.881925 3.867183 3.226664 21 H 3.860391 4.265070 5.746705 4.848073 3.329165 22 H 4.742510 4.407804 4.556235 4.829443 5.282024 23 H 4.408200 4.742551 4.556707 4.244585 4.615356 6 7 8 9 10 6 H 0.000000 7 H 3.921172 0.000000 8 O 2.068829 2.083868 0.000000 9 H 3.885777 1.863434 2.083530 0.000000 10 C 3.092019 5.042874 4.218278 5.957239 0.000000 11 C 3.035310 4.325212 3.634366 5.453591 1.341545 12 C 3.621182 3.301566 3.359758 4.795557 2.502378 13 C 4.193450 3.301494 3.858266 4.795609 2.918376 14 C 4.176523 4.324558 4.452982 5.452944 2.439758 15 C 3.714121 5.042525 4.604302 5.956850 1.461749 16 H 3.329931 5.952867 4.848773 6.687278 1.087393 17 H 3.227606 4.788820 3.868368 5.832419 2.128245 18 H 3.268838 2.439398 2.488476 3.901480 3.203510 19 H 4.157079 2.439250 3.390922 3.901822 3.686355 20 H 4.995588 4.787683 5.163211 5.831224 3.444631 21 H 4.262895 5.952285 5.404456 6.686568 2.181235 22 H 4.614856 3.946170 4.243872 5.596158 3.226796 23 H 5.281803 3.946641 4.829506 5.596710 3.706398 11 12 13 14 15 11 C 0.000000 12 C 1.499195 0.000000 13 C 2.574913 1.542680 0.000000 14 C 2.840898 2.574917 1.499197 0.000000 15 C 2.439760 2.918376 2.502382 1.341545 0.000000 16 H 2.129553 3.500969 4.003761 3.388756 2.181234 17 H 1.089083 2.190571 3.541299 3.929841 3.444631 18 H 2.123052 1.113649 2.178954 3.311375 3.685796 19 H 3.311851 2.178934 1.113638 2.123087 3.203851 20 H 3.929843 3.541304 2.190570 1.089083 2.128246 21 H 3.388760 4.003762 3.500972 2.129553 1.087392 22 H 2.131724 1.109728 2.178078 3.318771 3.706948 23 H 3.318288 2.178090 1.109734 2.131685 3.226466 16 17 18 19 20 16 H 0.000000 17 H 2.495597 0.000000 18 H 4.118684 2.502085 0.000000 19 H 4.746504 4.203929 2.273703 0.000000 20 H 4.301561 5.018680 4.203387 2.501815 0.000000 21 H 2.445947 4.301563 4.745835 4.118978 2.495600 22 H 4.142226 2.501512 1.773346 2.884487 4.205663 23 H 4.766856 4.205112 2.885012 1.773348 2.501763 21 22 23 21 H 0.000000 22 H 4.767516 0.000000 23 H 4.141941 2.276913 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): 1.7808364 0.8312710 0.7968422 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 366.1029636647 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000413 0.000000 0.000053 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576614116204E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.53D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-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 -0.000440220 0.000000954 0.000005575 2 6 -0.000440059 -0.000001080 0.000005689 3 6 -0.000516039 -0.000000051 -0.000061526 4 8 -0.000721707 -0.000000137 -0.000115506 5 1 -0.000034239 -0.000000104 0.000003323 6 1 -0.000034214 0.000000093 0.000003343 7 1 -0.000039001 0.000000013 -0.000006674 8 8 -0.000721215 0.000000066 -0.000115109 9 1 -0.000042995 -0.000000022 -0.000001198 10 6 0.000599361 -0.000001745 0.000133638 11 6 0.000467820 0.000002017 0.000055787 12 6 0.000289574 -0.000002076 -0.000053820 13 6 0.000290600 0.000002184 -0.000053170 14 6 0.000467813 -0.000001935 0.000055653 15 6 0.000599099 0.000001718 0.000133416 16 1 0.000059137 0.000000641 0.000018758 17 1 0.000040469 0.000000369 0.000005638 18 1 0.000027754 0.000001286 -0.000017661 19 1 0.000027792 -0.000001107 -0.000017408 20 1 0.000040441 -0.000000358 0.000005601 21 1 0.000059076 -0.000000643 0.000018687 22 1 0.000010221 0.000000484 -0.000001565 23 1 0.000010531 -0.000000568 -0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721707 RMS 0.000212513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 41 Maximum DWI gradient std dev = 0.002693295 at pt 13 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 7.80512 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111202 0.673086 -1.189939 2 6 0 -1.110910 -0.671329 -1.191034 3 6 0 -2.559704 -0.000768 0.451758 4 8 0 -1.965389 1.166019 -0.187830 5 1 0 -0.619946 1.450611 -1.733405 6 1 0 -0.619308 -1.447757 -1.735756 7 1 0 -2.272819 -0.001565 1.510577 8 8 0 -1.964883 -1.166260 -0.189723 9 1 0 -3.637314 -0.000832 0.241401 10 6 0 2.226676 -0.729841 -0.696293 11 6 0 1.651492 -1.420474 0.299640 12 6 0 0.955382 -0.772583 1.458614 13 6 0 0.955201 0.770102 1.460138 14 6 0 1.650354 1.420450 0.301964 15 6 0 2.225988 0.731911 -0.695157 16 1 0 2.723062 -1.221048 -1.529824 17 1 0 1.651389 -2.509374 0.319400 18 1 0 -0.096569 -1.137926 1.471115 19 1 0 -0.096819 1.135151 1.474164 20 1 0 1.649232 2.509318 0.323423 21 1 0 2.721737 1.224880 -1.528026 22 1 0 1.414358 -1.140591 2.399582 23 1 0 1.414819 1.136371 2.401480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344415 0.000000 3 C 2.290721 2.290725 0.000000 4 O 1.406002 2.261062 1.457284 0.000000 5 H 1.068286 2.244513 3.262529 2.068819 0.000000 6 H 2.244515 1.068286 3.262533 3.322624 2.898369 7 H 3.016172 3.016176 1.096997 2.083831 3.919722 8 O 2.261061 1.406005 1.457285 2.332280 3.322623 9 H 2.980628 2.980630 1.097950 2.083534 3.887295 10 C 3.654220 3.374563 4.975841 4.628848 3.732724 11 C 3.772840 3.227103 4.446670 4.473188 4.187581 12 C 3.657261 3.361614 3.737015 3.872965 4.196812 13 C 3.361896 3.657219 3.737062 3.376744 3.625313 14 C 3.226534 3.772156 4.445997 3.657627 3.049245 15 C 3.374183 3.653747 4.975448 4.244229 3.113492 16 H 4.290087 3.887970 5.772639 5.429605 4.284262 17 H 4.476390 3.645562 4.903460 5.181398 5.005442 18 H 3.374975 2.886805 2.898146 3.398934 4.152517 19 H 2.887892 3.375652 2.898522 2.500946 3.265222 20 H 3.644449 4.475319 4.902259 3.889899 3.240458 21 H 3.887184 4.289330 5.771947 4.875319 3.355589 22 H 4.748951 4.414715 4.570162 4.841265 5.285291 23 H 4.415167 4.749025 4.570704 4.258076 4.619121 6 7 8 9 10 6 H 0.000000 7 H 3.919725 0.000000 8 O 2.068823 2.083833 0.000000 9 H 3.887300 1.863507 2.083535 0.000000 10 C 3.113762 5.064199 4.244554 5.983068 0.000000 11 C 3.049609 4.345100 3.658179 5.476336 1.341526 12 C 3.624845 3.319405 3.376380 4.813529 2.502326 13 C 4.196631 3.319356 3.872781 4.813612 2.918334 14 C 4.186918 4.344440 4.472445 5.475687 2.439757 15 C 3.732226 5.063844 4.628382 5.982673 1.461752 16 H 3.356373 5.974111 4.876033 6.714205 1.087408 17 H 3.241414 4.807018 3.891090 5.853995 2.128221 18 H 3.263935 2.455389 2.499957 3.916894 3.203382 19 H 4.153070 2.455284 3.399216 3.917303 3.686150 20 H 5.004491 4.805866 5.180252 5.852790 3.444621 21 H 4.283540 5.973513 5.428905 6.713477 2.181238 22 H 4.618568 3.960175 4.257280 5.610365 3.226920 23 H 5.285083 3.960716 4.841366 5.610991 3.706488 11 12 13 14 15 11 C 0.000000 12 C 1.499184 0.000000 13 C 2.574918 1.542686 0.000000 14 C 2.840926 2.574922 1.499186 0.000000 15 C 2.439760 2.918334 2.502330 1.341526 0.000000 16 H 2.129547 3.500939 4.003734 3.388755 2.181237 17 H 1.089079 2.190588 3.541317 3.929863 3.444621 18 H 2.123183 1.113657 2.178741 3.311185 3.685552 19 H 3.311694 2.178719 1.113644 2.123220 3.203746 20 H 3.929865 3.541322 2.190587 1.089079 2.128222 21 H 3.388759 4.003734 3.500942 2.129547 1.087408 22 H 2.131742 1.109734 2.178102 3.318829 3.707076 23 H 3.318313 2.178115 1.109741 2.131700 3.226568 16 17 18 19 20 16 H 0.000000 17 H 2.495575 0.000000 18 H 4.118600 2.502534 0.000000 19 H 4.746298 4.203840 2.273079 0.000000 20 H 4.301542 5.018694 4.203261 2.502245 0.000000 21 H 2.445928 4.301544 4.745582 4.118914 2.495579 22 H 4.142391 2.501381 1.773403 2.884277 4.205643 23 H 4.766977 4.205054 2.884839 1.773405 2.501650 21 22 23 21 H 0.000000 22 H 4.767682 0.000000 23 H 4.142087 2.276963 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): 1.7832766 0.8235064 0.7892246 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 365.6204204417 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000384 0.000000 0.000015 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577897001970E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.39D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-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 -0.000364887 0.000000990 0.000042003 2 6 -0.000364741 -0.000001108 0.000042100 3 6 -0.000481614 -0.000000030 -0.000063886 4 8 -0.000633186 -0.000000504 -0.000080446 5 1 -0.000027303 -0.000000320 0.000007380 6 1 -0.000027280 0.000000310 0.000007398 7 1 -0.000040340 0.000000010 -0.000004881 8 8 -0.000632739 0.000000452 -0.000080094 9 1 -0.000040027 -0.000000016 -0.000005899 10 6 0.000552490 -0.000003223 0.000120551 11 6 0.000408826 0.000004259 0.000031145 12 6 0.000226336 -0.000002699 -0.000081143 13 6 0.000227369 0.000002757 -0.000080466 14 6 0.000408640 -0.000004182 0.000030875 15 6 0.000552104 0.000003180 0.000120257 16 1 0.000055339 0.000000915 0.000019016 17 1 0.000034898 0.000000542 0.000003361 18 1 0.000023409 0.000001303 -0.000020186 19 1 0.000023411 -0.000001114 -0.000019913 20 1 0.000034839 -0.000000530 0.000003303 21 1 0.000055264 -0.000000912 0.000018920 22 1 0.000004426 0.000000739 -0.000004758 23 1 0.000004766 -0.000000816 -0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633186 RMS 0.000187557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.003979227 at pt 13 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.07511 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120532 0.673085 -1.188411 2 6 0 -1.120236 -0.671331 -1.189504 3 6 0 -2.572812 -0.000769 0.449994 4 8 0 -1.978004 1.166025 -0.189167 5 1 0 -0.627707 1.450594 -1.730516 6 1 0 -0.627062 -1.447743 -1.732862 7 1 0 -2.286546 -0.001561 1.508995 8 8 0 -1.977489 -1.166266 -0.191053 9 1 0 -3.650249 -0.000836 0.238856 10 6 0 2.241705 -0.729843 -0.693182 11 6 0 1.662271 -1.420486 0.300256 12 6 0 0.960969 -0.772584 1.456078 13 6 0 0.960818 0.770106 1.457623 14 6 0 1.661124 1.420463 0.302573 15 6 0 2.241005 0.731912 -0.692055 16 1 0 2.741734 -1.221041 -1.524558 17 1 0 1.662385 -2.509379 0.320162 18 1 0 -0.091144 -1.137622 1.463939 19 1 0 -0.091354 1.134897 1.467080 20 1 0 1.660201 2.509325 0.324165 21 1 0 2.740374 1.224871 -1.522785 22 1 0 1.415681 -1.140623 2.399114 23 1 0 1.416244 1.136362 2.401015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290757 2.290760 0.000000 4 O 1.405965 2.261043 1.457302 0.000000 5 H 1.068304 2.244514 3.262592 2.068825 0.000000 6 H 2.244515 1.068304 3.262596 3.322622 2.898338 7 H 3.015085 3.015090 1.097011 2.083797 3.918537 8 O 2.261042 1.405969 1.457304 2.332292 3.322621 9 H 2.981732 2.981734 1.097930 2.083547 3.888551 10 C 3.676697 3.398883 5.001797 4.653417 3.750185 11 C 3.787237 3.243912 4.469222 4.492346 4.196562 12 C 3.662776 3.367606 3.754399 3.886206 4.197713 13 C 3.367926 3.662759 3.754477 3.391952 3.626389 14 C 3.243334 3.786536 4.468539 3.681005 3.061553 15 C 3.398494 3.676205 5.001393 4.270994 3.134392 16 H 4.314836 3.915259 5.799338 5.455024 4.305018 17 H 4.488708 3.660669 4.924112 5.198119 5.013102 18 H 3.372427 2.883959 2.911905 3.405846 4.146240 19 H 2.885154 3.373202 2.912359 2.510691 3.257600 20 H 3.659528 4.487604 4.922885 3.912097 3.252253 21 H 3.914443 4.314042 5.798620 4.903580 3.382022 22 H 4.753130 4.419195 4.583275 4.851486 5.286178 23 H 4.419710 4.753242 4.583898 4.269759 4.620176 6 7 8 9 10 6 H 0.000000 7 H 3.918541 0.000000 8 O 2.068830 2.083799 0.000000 9 H 3.888556 1.863583 2.083549 0.000000 10 C 3.134668 5.087734 4.271323 6.009598 0.000000 11 C 3.061921 4.366640 3.681557 5.499276 1.341511 12 C 3.625882 3.338207 3.391542 4.831206 2.502286 13 C 4.197548 3.338185 3.886041 4.831323 2.918301 14 C 4.195879 4.365971 4.491585 5.498621 2.439758 15 C 3.749664 5.087369 4.652931 6.009192 1.461755 16 H 3.382835 5.997765 4.904315 6.742105 1.087424 17 H 3.253237 4.826648 3.913307 5.875668 2.128198 18 H 3.256213 2.472337 2.509604 3.931964 3.203380 19 H 4.146883 2.472279 3.406209 3.932449 3.686076 20 H 5.012117 4.825472 5.196942 5.874442 3.444611 21 H 4.304256 5.997145 5.454289 6.741350 2.181242 22 H 4.619561 3.974450 4.268866 5.624008 3.226972 23 H 5.285985 3.975075 4.851632 5.624723 3.706503 11 12 13 14 15 11 C 0.000000 12 C 1.499175 0.000000 13 C 2.574923 1.542691 0.000000 14 C 2.840950 2.574927 1.499177 0.000000 15 C 2.439760 2.918301 2.502290 1.341511 0.000000 16 H 2.129547 3.500919 4.003715 3.388757 2.181241 17 H 1.089075 2.190605 3.541333 3.929882 3.444612 18 H 2.123354 1.113668 2.178553 3.311045 3.685429 19 H 3.311595 2.178529 1.113655 2.123394 3.203773 20 H 3.929884 3.541338 2.190603 1.089076 2.128200 21 H 3.388761 4.003715 3.500923 2.129547 1.087424 22 H 2.131744 1.109744 2.178117 3.318869 3.707138 23 H 3.318311 2.178132 1.109750 2.131698 3.226592 16 17 18 19 20 16 H 0.000000 17 H 2.495557 0.000000 18 H 4.118650 2.502960 0.000000 19 H 4.746234 4.203781 2.272522 0.000000 20 H 4.301525 5.018706 4.203156 2.502649 0.000000 21 H 2.445912 4.301527 4.745460 4.118989 2.495560 22 H 4.142474 2.501279 1.773438 2.884066 4.205630 23 H 4.767012 4.204993 2.884673 1.773440 2.501569 21 22 23 21 H 0.000000 22 H 4.767773 0.000000 23 H 4.142145 2.276986 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): 1.7864826 0.8160353 0.7817442 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 365.1632332215 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000354 0.000000 -0.000022 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579037212458E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.96D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302765 0.000001010 0.000069495 2 6 -0.000302624 -0.000001100 0.000069576 3 6 -0.000447127 -0.000000015 -0.000064295 4 8 -0.000556230 -0.000001122 -0.000052838 5 1 -0.000021790 -0.000000583 0.000010528 6 1 -0.000021770 0.000000575 0.000010543 7 1 -0.000040687 0.000000008 -0.000004064 8 8 -0.000555825 0.000001093 -0.000052528 9 1 -0.000036461 -0.000000011 -0.000009119 10 6 0.000508280 -0.000004905 0.000110158 11 6 0.000358619 0.000006758 0.000011761 12 6 0.000174183 -0.000003457 -0.000102068 13 6 0.000175212 0.000003450 -0.000101367 14 6 0.000358271 -0.000006693 0.000011353 15 6 0.000507771 0.000004838 0.000109791 16 1 0.000051375 0.000001240 0.000019490 17 1 0.000030260 0.000000764 0.000001646 18 1 0.000020216 0.000001394 -0.000022048 19 1 0.000020171 -0.000001196 -0.000021759 20 1 0.000030174 -0.000000751 0.000001564 21 1 0.000051290 -0.000001231 0.000019363 22 1 -0.000000457 0.000001018 -0.000007672 23 1 -0.000000086 -0.000001084 -0.000007509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556230 RMS 0.000166567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 14 Maximum DWI gradient std dev = 0.005755325 at pt 17 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.34510 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129157 0.673084 -1.185999 2 6 0 -1.128856 -0.671332 -1.187089 3 6 0 -2.586387 -0.000769 0.448058 4 8 0 -1.990423 1.166027 -0.190066 5 1 0 -0.634453 1.450576 -1.726455 6 1 0 -0.633800 -1.447728 -1.728797 7 1 0 -2.301829 -0.001558 1.507531 8 8 0 -1.989898 -1.166269 -0.191946 9 1 0 -3.663436 -0.000840 0.235029 10 6 0 2.257192 -0.729845 -0.690072 11 6 0 1.672827 -1.420496 0.300453 12 6 0 0.965710 -0.772585 1.452712 13 6 0 0.965591 0.770111 1.454278 14 6 0 1.671664 1.420474 0.302758 15 6 0 2.256473 0.731912 -0.688958 16 1 0 2.761382 -1.221035 -1.518957 17 1 0 1.673071 -2.509384 0.320462 18 1 0 -0.086541 -1.137348 1.455425 19 1 0 -0.086706 1.134678 1.458675 20 1 0 1.670846 2.509331 0.324436 21 1 0 2.759974 1.224862 -1.517216 22 1 0 1.415662 -1.140647 2.398030 23 1 0 1.416346 1.136339 2.399935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290794 2.290798 0.000000 4 O 1.405936 2.261026 1.457322 0.000000 5 H 1.068325 2.244514 3.262660 2.068843 0.000000 6 H 2.244516 1.068325 3.262665 3.322624 2.898305 7 H 3.014201 3.014207 1.097023 2.083762 3.917589 8 O 2.261025 1.405940 1.457324 2.332297 3.322623 9 H 2.982627 2.982629 1.097914 2.083568 3.889571 10 C 3.698852 3.422831 5.028633 4.678308 3.766953 11 C 3.800490 3.259365 4.492028 4.511110 4.204159 12 C 3.666226 3.371351 3.771263 3.898161 4.196435 13 C 3.371712 3.666236 3.771377 3.405677 3.624946 14 C 3.258771 3.799765 4.491330 3.703850 3.071936 15 C 3.422426 3.698335 5.028213 4.298078 3.154415 16 H 4.339912 3.942875 5.827249 5.481210 4.325767 17 H 4.500001 3.674499 4.944938 5.214449 5.019544 18 H 3.367763 2.878624 2.925035 3.411443 4.137864 19 H 2.879942 3.368652 2.925575 2.518624 3.247286 20 H 3.673313 4.498851 4.943674 3.933709 3.262134 21 H 3.942018 4.339071 5.826496 4.932653 3.408352 22 H 4.755101 4.421303 4.595445 4.860083 5.284770 23 H 4.421890 4.755257 4.596163 4.279610 4.618616 6 7 8 9 10 6 H 0.000000 7 H 3.917594 0.000000 8 O 2.068848 2.083764 0.000000 9 H 3.889574 1.863663 2.083570 0.000000 10 C 3.154701 5.113172 4.298415 6.036646 0.000000 11 C 3.072316 4.389568 3.704409 5.522265 1.341500 12 C 3.624396 3.357722 3.405217 4.848436 2.502254 13 C 4.196287 3.357729 3.898017 4.848590 2.918276 14 C 4.203447 4.388884 4.510322 5.521595 2.439759 15 C 3.766401 5.112794 4.677797 6.036224 1.461758 16 H 3.409206 6.023525 4.933418 6.770792 1.087440 17 H 3.263163 4.847489 3.934954 5.897322 2.128177 18 H 3.245782 2.490027 2.517426 3.946543 3.203482 19 H 4.138612 2.490017 3.411897 3.947113 3.686111 20 H 5.018513 4.846279 5.213227 5.896059 3.444603 21 H 4.324952 6.022878 5.480432 6.770001 2.181247 22 H 4.617933 3.988766 4.278607 5.636930 3.226966 23 H 5.284594 3.989489 4.860283 5.637746 3.706455 11 12 13 14 15 11 C 0.000000 12 C 1.499167 0.000000 13 C 2.574927 1.542696 0.000000 14 C 2.840971 2.574931 1.499170 0.000000 15 C 2.439762 2.918275 2.502258 1.341499 0.000000 16 H 2.129552 3.500908 4.003705 3.388761 2.181246 17 H 1.089073 2.190621 3.541349 3.929898 3.444603 18 H 2.123560 1.113684 2.178389 3.310948 3.685407 19 H 3.311547 2.178363 1.113669 2.123603 3.203910 20 H 3.929900 3.541355 2.190619 1.089073 2.128179 21 H 3.388765 4.003705 3.500913 2.129552 1.087439 22 H 2.131732 1.109754 2.178125 3.318892 3.707147 23 H 3.318284 2.178141 1.109762 2.131682 3.226552 16 17 18 19 20 16 H 0.000000 17 H 2.495542 0.000000 18 H 4.118812 2.503369 0.000000 19 H 4.746291 4.203752 2.272028 0.000000 20 H 4.301511 5.018717 4.203071 2.503030 0.000000 21 H 2.445899 4.301514 4.745448 4.119181 2.495545 22 H 4.142489 2.501198 1.773451 2.883852 4.205621 23 H 4.766975 4.204927 2.884514 1.773455 2.501514 21 22 23 21 H 0.000000 22 H 4.767805 0.000000 23 H 4.142131 2.276987 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): 1.7904171 0.8088798 0.7744370 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 364.7327379072 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000323 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580057700799E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.92D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.42D-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 -0.000252311 0.000001019 0.000088986 2 6 -0.000252180 -0.000001067 0.000089041 3 6 -0.000412752 -0.000000002 -0.000063101 4 8 -0.000489583 -0.000001927 -0.000031717 5 1 -0.000017533 -0.000000871 0.000012831 6 1 -0.000017514 0.000000866 0.000012843 7 1 -0.000040194 0.000000006 -0.000004060 8 8 -0.000489208 0.000001932 -0.000031458 9 1 -0.000032433 -0.000000008 -0.000011080 10 6 0.000466678 -0.000006707 0.000102131 11 6 0.000315761 0.000009405 -0.000003188 12 6 0.000132147 -0.000004287 -0.000117074 13 6 0.000133156 0.000004201 -0.000116354 14 6 0.000315268 -0.000009358 -0.000003753 15 6 0.000466051 0.000006612 0.000101704 16 1 0.000047308 0.000001598 0.000020112 17 1 0.000026353 0.000001011 0.000000368 18 1 0.000018015 0.000001519 -0.000023193 19 1 0.000017912 -0.000001312 -0.000022893 20 1 0.000026241 -0.000000998 0.000000262 21 1 0.000047217 -0.000001580 0.000019952 22 1 -0.000004399 0.000001308 -0.000010286 23 1 -0.000003998 -0.000001360 -0.000010074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489583 RMS 0.000148834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 14 Maximum DWI gradient std dev = 0.008058624 at pt 26 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 8.61511 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137119 0.673083 -1.182802 2 6 0 -1.136814 -0.671332 -1.183891 3 6 0 -2.600287 -0.000769 0.445994 4 8 0 -2.002604 1.166027 -0.190567 5 1 0 -0.640274 1.450558 -1.721359 6 1 0 -0.639613 -1.447711 -1.723699 7 1 0 -2.318368 -0.001556 1.506185 8 8 0 -2.002069 -1.166269 -0.192441 9 1 0 -3.676760 -0.000842 0.230130 10 6 0 2.273033 -0.729848 -0.686954 11 6 0 1.683135 -1.420504 0.300270 12 6 0 0.969644 -0.772586 1.448579 13 6 0 0.969560 0.770114 1.450170 14 6 0 1.681949 1.420482 0.302559 15 6 0 2.272291 0.731912 -0.685856 16 1 0 2.781846 -1.221032 -1.513034 17 1 0 1.683434 -2.509389 0.320347 18 1 0 -0.082712 -1.137102 1.445686 19 1 0 -0.082831 1.134490 1.449061 20 1 0 1.681152 2.509336 0.324281 21 1 0 2.780379 1.224854 -1.511334 22 1 0 1.414383 -1.140662 2.396371 23 1 0 1.415203 1.136302 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.290833 2.290837 0.000000 4 O 1.405912 2.261012 1.457343 0.000000 5 H 1.068348 2.244514 3.262733 2.068871 0.000000 6 H 2.244516 1.068348 3.262737 3.322630 2.898270 7 H 3.013492 3.013499 1.097033 2.083728 3.916845 8 O 2.261011 1.405917 1.457345 2.332297 3.322629 9 H 2.983342 2.983343 1.097903 2.083595 3.890388 10 C 3.720648 3.446365 5.056123 4.703384 3.783058 11 C 3.812669 3.273547 4.514930 4.529431 4.210489 12 C 3.667775 3.373028 3.787517 3.908872 4.193175 13 C 3.373433 3.667814 3.787669 3.417971 3.621211 14 C 3.272926 3.811908 4.514208 3.726104 3.080563 15 C 3.445939 3.720099 5.055683 4.325332 3.173603 16 H 4.365205 3.970693 5.856124 5.507988 4.346458 17 H 4.510333 3.687138 4.965806 5.230353 5.024875 18 H 3.361174 2.871018 2.937486 3.415803 4.127595 19 H 2.872476 3.362188 2.938119 2.524857 3.234534 20 H 3.685888 4.509120 4.964490 3.954694 3.270271 21 H 3.969783 4.364304 5.855328 4.962340 3.434519 22 H 4.755030 4.421216 4.606615 4.867120 5.281263 23 H 4.421883 4.755235 4.607440 4.287704 4.614667 6 7 8 9 10 6 H 0.000000 7 H 3.916852 0.000000 8 O 2.068876 2.083730 0.000000 9 H 3.890391 1.863744 2.083596 0.000000 10 C 3.173905 5.140159 4.325680 6.064036 0.000000 11 C 3.080966 4.413578 3.726679 5.545163 1.341491 12 C 3.620614 3.377696 3.417457 4.865108 2.502230 13 C 4.193045 3.377733 3.908750 4.865301 2.918258 14 C 4.209739 4.412872 4.528609 5.544472 2.439761 15 C 3.782468 5.139764 4.702840 6.063594 1.461761 16 H 3.435425 6.051032 4.963145 6.800079 1.087455 17 H 3.271365 4.869277 3.955990 5.918836 2.128157 18 H 3.232896 2.508243 2.523537 3.960536 3.203677 19 H 4.128459 2.508284 3.416357 3.961199 3.686247 20 H 5.023783 4.868021 5.229071 5.917523 3.444594 21 H 4.345579 6.050349 5.507156 6.799241 2.181252 22 H 4.613908 4.002927 4.286577 5.649028 3.226909 23 H 5.281106 4.003761 4.867382 5.649960 3.706351 11 12 13 14 15 11 C 0.000000 12 C 1.499160 0.000000 13 C 2.574931 1.542701 0.000000 14 C 2.840988 2.574935 1.499163 0.000000 15 C 2.439764 2.918257 2.502235 1.341491 0.000000 16 H 2.129560 3.500905 4.003701 3.388768 2.181252 17 H 1.089070 2.190637 3.541364 3.929912 3.444595 18 H 2.123796 1.113702 2.178249 3.310892 3.685475 19 H 3.311549 2.178220 1.113686 2.123843 3.204144 20 H 3.929914 3.541370 2.190635 1.089070 2.128158 21 H 3.388772 4.003700 3.500909 2.129560 1.087455 22 H 2.131707 1.109766 2.178125 3.318900 3.707110 23 H 3.318234 2.178142 1.109774 2.131653 3.226455 16 17 18 19 20 16 H 0.000000 17 H 2.495528 0.000000 18 H 4.119072 2.503763 0.000000 19 H 4.746458 4.203753 2.271595 0.000000 20 H 4.301499 5.018727 4.203007 2.503391 0.000000 21 H 2.445887 4.301502 4.745534 4.119475 2.495531 22 H 4.142446 2.501135 1.773445 2.883637 4.205616 23 H 4.766874 4.204855 2.884363 1.773449 2.501481 21 22 23 21 H 0.000000 22 H 4.767784 0.000000 23 H 4.142053 2.276965 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): 1.7950179 0.8020430 0.7673249 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 364.3287133584 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000294 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.580976464797E-01 A.U. after 10 cycles NFock= 9 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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.40D-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 -0.000212006 0.000001020 0.000101294 2 6 -0.000211886 -0.000001008 0.000101316 3 6 -0.000378742 0.000000007 -0.000060652 4 8 -0.000431847 -0.000002801 -0.000016085 5 1 -0.000014348 -0.000001150 0.000014336 6 1 -0.000014331 0.000001152 0.000014344 7 1 -0.000038996 0.000000004 -0.000004594 8 8 -0.000431497 0.000002844 -0.000015884 9 1 -0.000028194 -0.000000005 -0.000012023 10 6 0.000427412 -0.000008540 0.000096009 11 6 0.000279107 0.000012058 -0.000014328 12 6 0.000099170 -0.000005119 -0.000126635 13 6 0.000100139 0.000004945 -0.000125908 14 6 0.000278478 -0.000012035 -0.000015057 15 6 0.000426673 0.000008409 0.000095520 16 1 0.000043182 0.000001966 0.000020783 17 1 0.000023035 0.000001264 -0.000000557 18 1 0.000016611 0.000001647 -0.000023630 19 1 0.000016441 -0.000001433 -0.000023323 20 1 0.000022902 -0.000001252 -0.000000690 21 1 0.000043090 -0.000001938 0.000020587 22 1 -0.000007411 0.000001593 -0.000012545 23 1 -0.000006984 -0.000001628 -0.000012278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431847 RMS 0.000133672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 16 Maximum DWI gradient std dev = 0.010833964 at pt 34 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 = 0.27003 NET REACTION COORDINATE UP TO THIS POINT = 8.88515 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144505 0.673084 -1.178951 2 6 0 -1.144196 -0.671331 -1.180040 3 6 0 -2.614382 -0.000768 0.443849 4 8 0 -2.014530 1.166026 -0.190721 5 1 0 -0.645315 1.450540 -1.715410 6 1 0 -0.644645 -1.447691 -1.717748 7 1 0 -2.335853 -0.001554 1.504946 8 8 0 -2.013985 -1.166266 -0.192591 9 1 0 -3.690117 -0.000843 0.224390 10 6 0 2.289139 -0.729852 -0.683810 11 6 0 1.693191 -1.420512 0.299762 12 6 0 0.972850 -0.772587 1.443775 13 6 0 0.972803 0.770117 1.445393 14 6 0 1.691972 1.420488 0.302028 15 6 0 2.288367 0.731912 -0.682734 16 1 0 2.802970 -1.221030 -1.506801 17 1 0 1.693476 -2.509394 0.319873 18 1 0 -0.079569 -1.136885 1.434885 19 1 0 -0.079640 1.134334 1.438402 20 1 0 1.691119 2.509339 0.323755 21 1 0 2.801430 1.224847 -1.505152 22 1 0 1.411984 -1.140669 2.394191 23 1 0 1.412957 1.136252 2.396098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344415 0.000000 3 C 2.290872 2.290877 0.000000 4 O 1.405893 2.260999 1.457365 0.000000 5 H 1.068371 2.244513 3.262809 2.068907 0.000000 6 H 2.244516 1.068371 3.262814 3.322637 2.898233 7 H 3.012930 3.012938 1.097043 2.083693 3.916272 8 O 2.260998 1.405898 1.457367 2.332293 3.322636 9 H 2.983905 2.983906 1.097893 2.083626 3.891036 10 C 3.742099 3.469504 5.084063 4.728537 3.798596 11 C 3.823906 3.286617 4.537799 4.547301 4.215741 12 C 3.667677 3.372913 3.803129 3.918449 4.188222 13 C 3.373365 3.667745 3.803321 3.428961 3.615516 14 C 3.285957 3.823098 4.537044 3.747760 3.087696 15 C 3.469049 3.741509 5.083597 4.352637 3.192074 16 H 4.390639 3.998632 5.885727 5.535198 4.367090 17 H 4.519821 3.698729 4.986603 5.245830 5.029254 18 H 3.352941 2.861469 2.949269 3.419074 4.115725 19 H 2.863080 3.354093 2.950001 2.529593 3.219705 20 H 3.697395 4.518526 4.985219 3.975049 3.276915 21 H 3.997656 4.389664 5.884876 4.992461 3.460520 22 H 4.753176 4.419215 4.616798 4.872741 5.275951 23 H 4.419968 4.753435 4.617743 4.294203 4.608661 6 7 8 9 10 6 H 0.000000 7 H 3.916281 0.000000 8 O 2.068912 2.083695 0.000000 9 H 3.891038 1.863828 2.083628 0.000000 10 C 3.192399 5.168329 4.353003 6.091617 0.000000 11 C 3.088133 4.438368 3.748360 5.567868 1.341484 12 C 3.614870 3.397905 3.428390 4.881163 2.502212 13 C 4.188111 3.397975 3.918351 4.881399 2.918245 14 C 4.214941 4.437634 4.546434 5.567145 2.439764 15 C 3.797958 5.167913 4.727954 6.091148 1.461764 16 H 3.461491 6.079905 4.993316 6.829792 1.087471 17 H 3.278098 4.891744 3.976415 5.940120 2.128136 18 H 3.217920 2.526797 2.528142 3.973908 3.203955 19 H 4.116718 2.526889 3.419735 3.974669 3.686474 20 H 5.028083 4.890430 5.244472 5.938737 3.444586 21 H 4.366130 6.079180 5.534299 6.828896 2.181259 22 H 4.607822 4.016793 4.292942 5.660271 3.226804 23 H 5.275815 4.017752 4.873072 5.661331 3.706194 11 12 13 14 15 11 C 0.000000 12 C 1.499154 0.000000 13 C 2.574933 1.542705 0.000000 14 C 2.841001 2.574938 1.499157 0.000000 15 C 2.439766 2.918243 2.502217 1.341484 0.000000 16 H 2.129571 3.500906 4.003701 3.388775 2.181258 17 H 1.089068 2.190652 3.541377 3.929923 3.444587 18 H 2.124059 1.113723 2.178131 3.310874 3.685625 19 H 3.311596 2.178099 1.113706 2.124109 3.204468 20 H 3.929925 3.541384 2.190650 1.089068 2.128138 21 H 3.388780 4.003701 3.500910 2.129571 1.087470 22 H 2.131671 1.109780 2.178118 3.318895 3.707030 23 H 3.318162 2.178137 1.109788 2.131612 3.226304 16 17 18 19 20 16 H 0.000000 17 H 2.495515 0.000000 18 H 4.119421 2.504141 0.000000 19 H 4.746725 4.203784 2.271222 0.000000 20 H 4.301489 5.018735 4.202964 2.503731 0.000000 21 H 2.445878 4.301492 4.745709 4.119863 2.495519 22 H 4.142347 2.501088 1.773418 2.883420 4.205613 23 H 4.766711 4.204775 2.884219 1.773424 2.501469 21 22 23 21 H 0.000000 22 H 4.767714 0.000000 23 H 4.141915 2.276922 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): 1.8002029 0.7955081 0.7604138 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 363.9493152070 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000268 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.581806966956E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.87D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.05D-08 Max=6.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 -0.000180328 0.000001023 0.000107214 2 6 -0.000180214 -0.000000935 0.000107203 3 6 -0.000345317 0.000000012 -0.000057215 4 8 -0.000381665 -0.000003618 -0.000005009 5 1 -0.000012045 -0.000001391 0.000015087 6 1 -0.000012031 0.000001400 0.000015087 7 1 -0.000037201 0.000000003 -0.000005370 8 8 -0.000381345 0.000003703 -0.000004890 9 1 -0.000024009 -0.000000003 -0.000012175 10 6 0.000390125 -0.000010293 0.000091267 11 6 0.000247658 0.000014567 -0.000022163 12 6 0.000074151 -0.000005888 -0.000131232 13 6 0.000075054 0.000005620 -0.000130512 14 6 0.000246906 -0.000014575 -0.000023074 15 6 0.000389284 0.000010124 0.000090731 16 1 0.000039035 0.000002318 0.000021392 17 1 0.000020204 0.000001505 -0.000001192 18 1 0.000015801 0.000001754 -0.000023403 19 1 0.000015559 -0.000001538 -0.000023097 20 1 0.000020054 -0.000001496 -0.000001353 21 1 0.000038946 -0.000002277 0.000021157 22 1 -0.000009534 0.000001854 -0.000014389 23 1 -0.000009087 -0.000001869 -0.000014065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390125 RMS 0.000120458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 10 Maximum DWI gradient std dev = 0.013965675 at pt 34 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 = 0.27006 NET REACTION COORDINATE UP TO THIS POINT = 9.15521 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151436 0.673086 -1.174599 2 6 0 -1.151122 -0.671327 -1.175689 3 6 0 -2.628559 -0.000768 0.441664 4 8 0 -2.026207 1.166025 -0.190588 5 1 0 -0.649764 1.450524 -1.708814 6 1 0 -0.649085 -1.447668 -1.711156 7 1 0 -2.353986 -0.001553 1.503800 8 8 0 -2.025652 -1.166262 -0.192457 9 1 0 -3.703429 -0.000844 0.218044 10 6 0 2.305438 -0.729857 -0.680620 11 6 0 1.703013 -1.420519 0.298991 12 6 0 0.975445 -0.772590 1.438411 13 6 0 0.975436 0.770118 1.440056 14 6 0 1.701752 1.420492 0.301226 15 6 0 2.304628 0.731911 -0.679569 16 1 0 2.824607 -1.221031 -1.500275 17 1 0 1.703223 -2.509399 0.319103 18 1 0 -0.076990 -1.136698 1.423215 19 1 0 -0.077013 1.134207 1.426888 20 1 0 1.700771 2.509342 0.322918 21 1 0 2.822981 1.224839 -1.498688 22 1 0 1.408653 -1.140666 2.391561 23 1 0 1.409793 1.136189 2.393467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.290912 2.290917 0.000000 4 O 1.405877 2.260987 1.457387 0.000000 5 H 1.068396 2.244512 3.262888 2.068948 0.000000 6 H 2.244515 1.068396 3.262893 3.322647 2.898193 7 H 3.012488 3.012497 1.097052 2.083657 3.915838 8 O 2.260986 1.405883 1.457389 2.332288 3.322646 9 H 2.984344 2.984344 1.097885 2.083660 3.891545 10 C 3.763275 3.492323 5.112281 4.753698 3.813720 11 C 3.834388 3.298796 4.560545 4.564755 4.220157 12 C 3.666254 3.371358 3.818122 3.927058 4.181933 13 C 3.371857 3.666352 3.818355 3.438838 3.608270 14 C 3.298083 3.833520 4.559747 3.768861 3.093669 15 C 3.491832 3.762635 5.111782 4.379919 3.210012 16 H 4.416182 4.026655 5.915843 5.562708 4.387704 17 H 4.528624 3.709474 5.007254 5.260911 5.032891 18 H 3.343410 2.850374 2.960453 3.421453 4.102608 19 H 2.852149 3.344708 2.961287 2.533101 3.203237 20 H 3.708028 4.527226 5.005782 3.994816 3.282384 21 H 4.025599 4.415118 5.914927 5.022868 3.486408 22 H 4.749868 4.415654 4.626072 4.877149 5.269195 23 H 4.416497 4.750187 4.627147 4.299340 4.601009 6 7 8 9 10 6 H 0.000000 7 H 3.915849 0.000000 8 O 2.068954 2.083659 0.000000 9 H 3.891546 1.863911 2.083662 0.000000 10 C 3.210368 5.197341 4.380307 6.119276 0.000000 11 C 3.094154 4.463662 3.769497 5.590318 1.341479 12 C 3.607575 3.418170 3.438210 4.896606 2.502198 13 C 4.181839 3.418274 3.926983 4.896885 2.918235 14 C 4.219296 4.462892 4.563831 5.589552 2.439767 15 C 3.813024 5.196899 4.753069 6.118774 1.461768 16 H 3.487459 6.109781 5.023784 6.859792 1.087485 17 H 3.283684 4.914646 3.996276 5.961120 2.128116 18 H 3.201293 2.545537 2.531512 3.986686 3.204310 19 H 4.103738 2.545677 3.422226 3.987548 3.686787 20 H 5.031620 4.913261 5.259458 5.959649 3.444578 21 H 4.386647 6.109006 5.561730 6.858826 2.181266 22 H 4.600089 4.030280 4.297936 5.670693 3.226652 23 H 5.269081 4.031377 4.877557 5.671891 3.705984 11 12 13 14 15 11 C 0.000000 12 C 1.499148 0.000000 13 C 2.574935 1.542708 0.000000 14 C 2.841013 2.574940 1.499151 0.000000 15 C 2.439769 2.918234 2.502204 1.341479 0.000000 16 H 2.129583 3.500910 4.003705 3.388784 2.181265 17 H 1.089066 2.190666 3.541390 3.929933 3.444579 18 H 2.124346 1.113744 2.178034 3.310891 3.685852 19 H 3.311687 2.177998 1.113725 2.124401 3.204875 20 H 3.929935 3.541398 2.190664 1.089066 2.128118 21 H 3.388789 4.003705 3.500915 2.129584 1.087484 22 H 2.131623 1.109795 2.178103 3.318876 3.706906 23 H 3.318067 2.178125 1.109804 2.131558 3.226100 16 17 18 19 20 16 H 0.000000 17 H 2.495502 0.000000 18 H 4.119851 2.504502 0.000000 19 H 4.747087 4.203843 2.270908 0.000000 20 H 4.301480 5.018743 4.202939 2.504049 0.000000 21 H 2.445871 4.301483 4.745967 4.120337 2.495506 22 H 4.142194 2.501056 1.773371 2.883200 4.205612 23 H 4.766489 4.204688 2.884082 1.773378 2.501477 21 22 23 21 H 0.000000 22 H 4.767596 0.000000 23 H 4.141718 2.276857 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): 1.8058760 0.7892401 0.7536935 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 363.5912649835 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000246 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582558815689E-01 A.U. after 10 cycles NFock= 9 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.00D-08 Max=5.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.36D-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 -0.000155783 0.000001027 0.000107577 2 6 -0.000155681 -0.000000847 0.000107509 3 6 -0.000312633 0.000000011 -0.000052994 4 8 -0.000337801 -0.000004266 0.000002334 5 1 -0.000010439 -0.000001566 0.000015139 6 1 -0.000010426 0.000001583 0.000015128 7 1 -0.000034901 0.000000000 -0.000006130 8 8 -0.000337510 0.000004394 0.000002356 9 1 -0.000020104 -0.000000001 -0.000011725 10 6 0.000354458 -0.000011884 0.000087411 11 6 0.000220523 0.000016809 -0.000027144 12 6 0.000055965 -0.000006544 -0.000131369 13 6 0.000056776 0.000006182 -0.000130676 14 6 0.000219668 -0.000016857 -0.000028245 15 6 0.000353518 0.000011679 0.000086829 16 1 0.000034896 0.000002634 0.000021841 17 1 0.000017777 0.000001721 -0.000001586 18 1 0.000015399 0.000001827 -0.000022586 19 1 0.000015085 -0.000001612 -0.000022290 20 1 0.000017609 -0.000001717 -0.000001778 21 1 0.000034816 -0.000002579 0.000021567 22 1 -0.000010835 0.000002076 -0.000015772 23 1 -0.000010376 -0.000002069 -0.000015394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354458 RMS 0.000108667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 16 Maximum DWI gradient std dev = 0.017321328 at pt 34 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 9.42529 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158057 0.673092 -1.169905 2 6 0 -1.157738 -0.671322 -1.170999 3 6 0 -2.642731 -0.000767 0.439477 4 8 0 -2.037666 1.166024 -0.190233 5 1 0 -0.653836 1.450510 -1.701794 6 1 0 -0.653149 -1.447639 -1.704144 7 1 0 -2.372494 -0.001555 1.502731 8 8 0 -2.037100 -1.166255 -0.192105 9 1 0 -3.716641 -0.000844 0.211321 10 6 0 2.321876 -0.729864 -0.677359 11 6 0 1.712642 -1.420527 0.298024 12 6 0 0.977567 -0.772592 1.432606 13 6 0 0.977595 0.770118 1.434280 14 6 0 1.711325 1.420494 0.300221 15 6 0 2.321021 0.731908 -0.676341 16 1 0 2.846631 -1.221035 -1.493470 17 1 0 1.712719 -2.509405 0.318107 18 1 0 -0.074831 -1.136539 1.410882 19 1 0 -0.074809 1.134107 1.414723 20 1 0 1.710149 2.509343 0.321837 21 1 0 2.844901 1.224831 -1.491957 22 1 0 1.404606 -1.140653 2.388561 23 1 0 1.405923 1.136114 2.390463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.290951 2.290956 0.000000 4 O 1.405863 2.260976 1.457409 0.000000 5 H 1.068421 2.244511 3.262967 2.068993 0.000000 6 H 2.244514 1.068421 3.262972 3.322657 2.898150 7 H 3.012140 3.012150 1.097059 2.083621 3.915515 8 O 2.260975 1.405870 1.457411 2.332280 3.322656 9 H 2.984682 2.984683 1.097879 2.083695 3.891942 10 C 3.784285 3.514943 5.140645 4.778837 3.828623 11 C 3.844342 3.310350 4.583121 4.581861 4.224020 12 C 3.663871 3.368760 3.832568 3.934904 4.174700 13 C 3.369303 3.663997 3.832840 3.447838 3.599925 14 C 3.309567 3.843398 4.582269 3.789490 3.098864 15 C 3.514406 3.783584 5.140107 4.407143 3.227649 16 H 4.441839 4.054768 5.946296 5.590423 4.408381 17 H 4.536940 3.719612 5.027718 5.275659 5.036022 18 H 3.332957 2.838173 2.971148 3.423170 4.088621 19 H 2.840117 3.334407 2.972082 2.535688 3.185603 20 H 3.718026 4.535412 5.026138 4.014080 3.287041 21 H 4.053616 4.440668 5.945304 5.053455 3.512282 22 H 4.745481 4.410935 4.634567 4.880592 5.261399 23 H 4.411871 4.745861 4.635779 4.303393 4.592170 6 7 8 9 10 6 H 0.000000 7 H 3.915527 0.000000 8 O 2.069000 2.083623 0.000000 9 H 3.891941 1.863994 2.083698 0.000000 10 C 3.228043 5.226885 4.407559 6.146943 0.000000 11 C 3.099416 4.489224 3.790177 5.612498 1.341475 12 C 3.599184 3.438361 3.447154 4.911489 2.502188 13 C 4.174624 3.438497 3.934852 4.911809 2.918228 14 C 4.223081 4.488411 4.580868 5.611678 2.439769 15 C 3.827858 5.226414 4.778151 6.146401 1.461773 16 H 3.513430 6.140327 5.054442 6.889972 1.087499 17 H 3.288492 4.937774 4.015658 5.981826 2.128096 18 H 3.183492 2.564348 2.533960 3.998942 3.204737 19 H 4.089893 2.564533 3.424055 3.999905 3.687180 20 H 5.034629 4.936303 5.274091 5.980243 3.444571 21 H 4.407207 6.139494 5.589351 6.888924 2.181274 22 H 4.591169 4.043355 4.301841 5.680380 3.226453 23 H 5.261309 4.044600 4.881083 5.681725 3.705723 11 12 13 14 15 11 C 0.000000 12 C 1.499143 0.000000 13 C 2.574936 1.542712 0.000000 14 C 2.841022 2.574942 1.499145 0.000000 15 C 2.439772 2.918227 2.502193 1.341474 0.000000 16 H 2.129597 3.500917 4.003711 3.388794 2.181273 17 H 1.089064 2.190680 3.541402 3.929941 3.444571 18 H 2.124655 1.113764 2.177956 3.310943 3.686150 19 H 3.311820 2.177916 1.113744 2.124713 3.205357 20 H 3.929943 3.541410 2.190677 1.089064 2.128098 21 H 3.388799 4.003711 3.500922 2.129597 1.087498 22 H 2.131563 1.109812 2.178081 3.318843 3.706741 23 H 3.317950 2.178105 1.109822 2.131491 3.225845 16 17 18 19 20 16 H 0.000000 17 H 2.495489 0.000000 18 H 4.120357 2.504846 0.000000 19 H 4.747535 4.203928 2.270650 0.000000 20 H 4.301471 5.018751 4.202931 2.504346 0.000000 21 H 2.445867 4.301475 4.746301 4.120889 2.495493 22 H 4.141988 2.501040 1.773304 2.882978 4.205613 23 H 4.766207 4.204593 2.883949 1.773313 2.501505 21 22 23 21 H 0.000000 22 H 4.767430 0.000000 23 H 4.141463 2.276769 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): 1.8119327 0.7831904 0.7471415 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 363.2502117336 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000228 0.000000 -0.000156 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583238611143E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.96D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-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 -0.000136951 0.000001038 0.000103241 2 6 -0.000136858 -0.000000756 0.000103128 3 6 -0.000280801 0.000000007 -0.000048130 4 8 -0.000299148 -0.000004678 0.000006685 5 1 -0.000009355 -0.000001657 0.000014570 6 1 -0.000009345 0.000001683 0.000014547 7 1 -0.000032179 -0.000000004 -0.000006683 8 8 -0.000298885 0.000004850 0.000006567 9 1 -0.000016637 0.000000001 -0.000010834 10 6 0.000320106 -0.000013242 0.000083992 11 6 0.000196915 0.000018685 -0.000029695 12 6 0.000043467 -0.000007056 -0.000127611 13 6 0.000044164 0.000006599 -0.000126966 14 6 0.000195967 -0.000018781 -0.000030995 15 6 0.000319076 0.000012998 0.000083370 16 1 0.000030797 0.000002900 0.000022056 17 1 0.000015680 0.000001903 -0.000001781 18 1 0.000015249 0.000001861 -0.000021276 19 1 0.000014865 -0.000001652 -0.000020996 20 1 0.000015501 -0.000001902 -0.000002003 21 1 0.000030728 -0.000002829 0.000021744 22 1 -0.000011407 0.000002251 -0.000016679 23 1 -0.000010948 -0.000002219 -0.000016251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320106 RMS 0.000097890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.021071764 at pt 192 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 = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 9.69540 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164528 0.673101 -1.165033 2 6 0 -1.164205 -0.671312 -1.166134 3 6 0 -2.656834 -0.000767 0.437324 4 8 0 -2.048951 1.166024 -0.189720 5 1 0 -0.657762 1.450500 -1.694576 6 1 0 -0.657067 -1.447606 -1.696942 7 1 0 -2.391129 -0.001560 1.501726 8 8 0 -2.048375 -1.166248 -0.191601 9 1 0 -3.729722 -0.000843 0.204442 10 6 0 2.338418 -0.729873 -0.674005 11 6 0 1.722131 -1.420535 0.296934 12 6 0 0.979363 -0.772596 1.426483 13 6 0 0.979428 0.770117 1.428185 14 6 0 1.720747 1.420494 0.299081 15 6 0 2.337511 0.731904 -0.673025 16 1 0 2.868932 -1.221042 -1.486402 17 1 0 1.722025 -2.509413 0.316954 18 1 0 -0.072940 -1.136409 1.398087 19 1 0 -0.072877 1.134032 1.402106 20 1 0 1.719310 2.509343 0.320580 21 1 0 2.867084 1.224821 -1.484977 22 1 0 1.400062 -1.140629 2.385278 23 1 0 1.401565 1.136029 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344413 0.000000 3 C 2.290987 2.290993 0.000000 4 O 1.405850 2.260965 1.457432 0.000000 5 H 1.068446 2.244510 3.263045 2.069039 0.000000 6 H 2.244513 1.068446 3.263050 3.322667 2.898107 7 H 3.011863 3.011874 1.097065 2.083585 3.915275 8 O 2.260964 1.405857 1.457434 2.332272 3.322666 9 H 2.984943 2.984943 1.097873 2.083731 3.892250 10 C 3.805269 3.537511 5.169060 4.803952 3.843525 11 C 3.854018 3.321572 4.605516 4.598715 4.227628 12 C 3.660910 3.365532 3.846568 3.942213 4.166934 13 C 3.366116 3.661062 3.846877 3.456217 3.590953 14 C 3.320698 3.852980 4.604596 3.809764 3.103687 15 C 3.536920 3.804495 5.168477 4.434308 3.245243 16 H 4.467645 4.083010 5.976946 5.618278 4.429226 17 H 4.544982 3.729408 5.047989 5.290162 5.038903 18 H 3.321968 2.825315 2.981486 3.424463 4.074148 19 H 2.827430 3.323571 2.982517 2.537676 3.167283 20 H 3.727647 4.543297 5.046278 4.032953 3.291272 21 H 4.081746 4.466349 5.975866 5.084146 3.538277 22 H 4.740405 4.405480 4.642436 4.883334 5.252980 23 H 4.406506 4.740848 4.643793 4.306661 4.582617 6 7 8 9 10 6 H 0.000000 7 H 3.915290 0.000000 8 O 2.069046 2.083586 0.000000 9 H 3.892248 1.864076 2.083734 0.000000 10 C 3.245685 5.256696 4.434759 6.174583 0.000000 11 C 3.104328 4.514855 3.810517 5.634429 1.341471 12 C 3.590170 3.458377 3.455482 4.925899 2.502179 13 C 4.166872 3.458546 3.942183 4.926259 2.918223 14 C 4.226594 4.513991 4.597639 5.633540 2.439772 15 C 3.842676 5.256190 4.803201 6.173992 1.461777 16 H 3.539538 6.171247 5.085216 6.920266 1.087512 17 H 3.292915 4.960952 4.034679 6.002260 2.128075 18 H 3.165004 2.583142 2.535812 4.010781 3.205227 19 H 4.075565 2.583366 3.425460 4.011840 3.687644 20 H 5.037361 4.959380 5.288455 6.000540 3.444563 21 H 4.427915 6.170348 5.617096 6.919122 2.181282 22 H 4.581542 4.056017 4.304959 5.689451 3.226211 23 H 5.252915 4.057419 4.883916 5.690949 3.705412 11 12 13 14 15 11 C 0.000000 12 C 1.499137 0.000000 13 C 2.574936 1.542714 0.000000 14 C 2.841030 2.574943 1.499140 0.000000 15 C 2.439776 2.918222 2.502185 1.341471 0.000000 16 H 2.129609 3.500925 4.003718 3.388804 2.181282 17 H 1.089062 2.190692 3.541412 3.929948 3.444563 18 H 2.124981 1.113781 2.177895 3.311024 3.686512 19 H 3.311989 2.177851 1.113759 2.125044 3.205908 20 H 3.929950 3.541422 2.190690 1.089062 2.128077 21 H 3.388810 4.003718 3.500930 2.129610 1.087511 22 H 2.131492 1.109830 2.178052 3.318796 3.706536 23 H 3.317812 2.178079 1.109841 2.131413 3.225541 16 17 18 19 20 16 H 0.000000 17 H 2.495474 0.000000 18 H 4.120928 2.505171 0.000000 19 H 4.748062 4.204036 2.270445 0.000000 20 H 4.301464 5.018758 4.202938 2.504619 0.000000 21 H 2.445865 4.301467 4.746704 4.121512 2.495479 22 H 4.141733 2.501038 1.773217 2.882752 4.205615 23 H 4.765871 4.204490 2.883822 1.773228 2.501551 21 22 23 21 H 0.000000 22 H 4.767219 0.000000 23 H 4.141155 2.276659 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): 1.8182648 0.7773032 0.7407274 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 362.9211725839 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000216 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583850841754E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.81D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.91D-08 Max=5.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122484 0.000001035 0.000095147 2 6 -0.000122411 -0.000000639 0.000094966 3 6 -0.000249906 -0.000000004 -0.000042763 4 8 -0.000264740 -0.000004814 0.000008723 5 1 -0.000008633 -0.000001656 0.000013480 6 1 -0.000008623 0.000001690 0.000013441 7 1 -0.000029127 -0.000000010 -0.000006908 8 8 -0.000264507 0.000005029 0.000008447 9 1 -0.000013691 0.000000003 -0.000009632 10 6 0.000286868 -0.000014318 0.000080639 11 6 0.000176122 0.000020146 -0.000030221 12 6 0.000035503 -0.000007410 -0.000120613 13 6 0.000036065 0.000006872 -0.000120029 14 6 0.000175102 -0.000020291 -0.000031735 15 6 0.000285758 0.000014036 0.000079997 16 1 0.000026768 0.000003104 0.000021994 17 1 0.000013853 0.000002043 -0.000001814 18 1 0.000015223 0.000001860 -0.000019585 19 1 0.000014773 -0.000001664 -0.000019327 20 1 0.000013666 -0.000002051 -0.000002068 21 1 0.000026715 -0.000003016 0.000021643 22 1 -0.000011374 0.000002372 -0.000017127 23 1 -0.000010921 -0.000002318 -0.000016655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286868 RMS 0.000087841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 8 Maximum DWI gradient std dev = 0.024991584 at pt 191 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 = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 9.96551 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171010 0.673114 -1.160143 2 6 0 -1.170683 -0.671299 -1.161256 3 6 0 -2.670814 -0.000768 0.435241 4 8 0 -2.060114 1.166025 -0.189109 5 1 0 -0.661768 1.450497 -1.687380 6 1 0 -0.661066 -1.447565 -1.689774 7 1 0 -2.409667 -0.001569 1.500776 8 8 0 -2.059529 -1.166239 -0.191007 9 1 0 -3.742656 -0.000842 0.197618 10 6 0 2.355042 -0.729884 -0.670533 11 6 0 1.731545 -1.420545 0.295787 12 6 0 0.980982 -0.772601 1.420160 13 6 0 0.981080 0.770115 1.421888 14 6 0 1.730078 1.420491 0.297871 15 6 0 2.354073 0.731897 -0.669601 16 1 0 2.891423 -1.221054 -1.479086 17 1 0 1.731211 -2.509422 0.315718 18 1 0 -0.071168 -1.136306 1.385016 19 1 0 -0.071072 1.133977 1.389222 20 1 0 1.728324 2.509341 0.319214 21 1 0 2.889437 1.224810 -1.477765 22 1 0 1.395236 -1.140594 2.381796 23 1 0 1.396932 1.135934 2.383677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 C 2.291021 2.291027 0.000000 4 O 1.405835 2.260955 1.457454 0.000000 5 H 1.068471 2.244509 3.263120 2.069085 0.000000 6 H 2.244512 1.068470 3.263126 3.322677 2.898063 7 H 3.011636 3.011649 1.097070 2.083548 3.915097 8 O 2.260954 1.405844 1.457456 2.332265 3.322676 9 H 2.985146 2.985146 1.097867 2.083767 3.892490 10 C 3.826378 3.560194 5.197458 4.829063 3.858651 11 C 3.863673 3.332758 4.627740 4.615425 4.231286 12 C 3.657749 3.362088 3.860234 3.949213 4.159038 13 C 3.362704 3.657922 3.860577 3.464234 3.581818 14 C 3.331769 3.862519 4.626737 3.829812 3.108545 15 C 3.559536 3.825518 5.196822 4.461433 3.263059 16 H 4.493658 4.111442 6.007680 5.646229 4.450364 17 H 4.552976 3.739136 5.068082 5.304518 5.041796 18 H 3.310814 2.812236 2.991601 3.425567 4.059554 19 H 2.814519 3.312568 2.992722 2.539379 3.148744 20 H 3.737159 4.551100 5.066214 4.051562 3.295468 21 H 4.110047 4.492214 6.006499 5.114895 3.564539 22 H 4.735027 4.399704 4.649843 4.885641 5.244351 23 H 4.400816 4.735535 4.651349 4.309444 4.572822 6 7 8 9 10 6 H 0.000000 7 H 3.915113 0.000000 8 O 2.069092 2.083550 0.000000 9 H 3.892487 1.864157 2.083770 0.000000 10 C 3.263561 5.286537 4.461927 6.202187 0.000000 11 C 3.109304 4.540388 3.830651 5.656154 1.341467 12 C 3.581004 3.478144 3.463455 4.939938 2.502172 13 C 4.158988 3.478345 3.949202 4.940333 2.918218 14 C 4.230136 4.539463 4.614249 5.655180 2.439775 15 C 3.857703 5.285993 4.828235 6.201539 1.461782 16 H 3.565933 6.202279 5.116061 6.950630 1.087525 17 H 3.297351 4.984030 4.053470 6.022470 2.128053 18 H 3.146299 2.601846 2.537385 4.022315 3.205770 19 H 4.061117 2.602103 3.426672 4.023465 3.688170 20 H 5.040072 4.982341 5.302645 6.020584 3.444555 21 H 4.448889 6.201307 5.644921 6.949374 2.181292 22 H 4.571683 4.068274 4.307594 5.698035 3.225930 23 H 5.244313 4.069843 4.886320 5.699691 3.705058 11 12 13 14 15 11 C 0.000000 12 C 1.499130 0.000000 13 C 2.574935 1.542716 0.000000 14 C 2.841037 2.574943 1.499134 0.000000 15 C 2.439779 2.918217 2.502178 1.341467 0.000000 16 H 2.129621 3.500932 4.003725 3.388814 2.181291 17 H 1.089060 2.190704 3.541422 3.929954 3.444555 18 H 2.125321 1.113794 2.177849 3.311131 3.686927 19 H 3.312191 2.177801 1.113771 2.125389 3.206516 20 H 3.929957 3.541433 2.190701 1.089061 2.128056 21 H 3.388820 4.003726 3.500937 2.129622 1.087524 22 H 2.131411 1.109851 2.178017 3.318738 3.706294 23 H 3.317655 2.178046 1.109863 2.131324 3.225193 16 17 18 19 20 16 H 0.000000 17 H 2.495457 0.000000 18 H 4.121555 2.505478 0.000000 19 H 4.748656 4.204164 2.270288 0.000000 20 H 4.301457 5.018766 4.202958 2.504869 0.000000 21 H 2.445866 4.301460 4.747165 4.122193 2.495463 22 H 4.141433 2.501050 1.773112 2.882523 4.205618 23 H 4.765483 4.204381 2.883698 1.773127 2.501614 21 22 23 21 H 0.000000 22 H 4.766968 0.000000 23 H 4.140797 2.276530 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): 1.8247633 0.7715212 0.7344184 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 362.5989979315 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000209 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584398727946E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.86D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 -0.000111151 0.000001051 0.000084307 2 6 -0.000111091 -0.000000536 0.000084061 3 6 -0.000220067 -0.000000016 -0.000036997 4 8 -0.000233712 -0.000004673 0.000009063 5 1 -0.000008142 -0.000001569 0.000011981 6 1 -0.000008131 0.000001613 0.000011925 7 1 -0.000025839 -0.000000015 -0.000006750 8 8 -0.000233513 0.000004922 0.000008603 9 1 -0.000011304 0.000000006 -0.000008249 10 6 0.000254682 -0.000015092 0.000077093 11 6 0.000157511 0.000021164 -0.000029151 12 6 0.000030890 -0.000007621 -0.000111119 13 6 0.000031320 0.000007001 -0.000110606 14 6 0.000156443 -0.000021367 -0.000030878 15 6 0.000253490 0.000014779 0.000076428 16 1 0.000022856 0.000003249 0.000021639 17 1 0.000012246 0.000002140 -0.000001717 18 1 0.000015229 0.000001836 -0.000017642 19 1 0.000014718 -0.000001652 -0.000017408 20 1 0.000012053 -0.000002156 -0.000002006 21 1 0.000022819 -0.000003141 0.000021249 22 1 -0.000010875 0.000002443 -0.000017169 23 1 -0.000010434 -0.000002364 -0.000016657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254682 RMS 0.000078343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 18 Maximum DWI gradient std dev = 0.029052868 at pt 191 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 = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.23564 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177658 0.673135 -1.155385 2 6 0 -1.177328 -0.671281 -1.156517 3 6 0 -2.684626 -0.000770 0.433268 4 8 0 -2.071207 1.166028 -0.188454 5 1 0 -0.666074 1.450502 -1.680421 6 1 0 -0.665367 -1.447518 -1.682855 7 1 0 -2.427899 -0.001586 1.499880 8 8 0 -2.070613 -1.166230 -0.190380 9 1 0 -3.755434 -0.000841 0.191054 10 6 0 2.371734 -0.729900 -0.666926 11 6 0 1.740949 -1.420556 0.294650 12 6 0 0.982558 -0.772606 1.413746 13 6 0 0.982686 0.770111 1.415497 14 6 0 1.739380 1.420486 0.296655 15 6 0 2.370691 0.731888 -0.666051 16 1 0 2.914027 -1.221071 -1.471540 17 1 0 1.740352 -2.509434 0.314467 18 1 0 -0.069382 -1.136228 1.371833 19 1 0 -0.069259 1.133940 1.376234 20 1 0 1.737258 2.509337 0.317802 21 1 0 2.911884 1.224797 -1.470341 22 1 0 1.390314 -1.140549 2.378200 23 1 0 1.392213 1.135833 2.380059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.291051 2.291058 0.000000 4 O 1.405820 2.260944 1.457476 0.000000 5 H 1.068494 2.244508 3.263192 2.069128 0.000000 6 H 2.244512 1.068494 3.263198 3.322686 2.898021 7 H 3.011442 3.011456 1.097074 2.083512 3.914958 8 O 2.260943 1.405828 1.457478 2.332258 3.322685 9 H 2.985309 2.985309 1.097861 2.083802 3.892680 10 C 3.847764 3.583152 5.225785 4.854195 3.874223 11 C 3.873552 3.344195 4.649808 4.632099 4.235285 12 C 3.654742 3.358814 3.873669 3.956113 4.151394 13 C 3.359452 3.654931 3.874042 3.472128 3.572960 14 C 3.343062 3.872258 4.648705 3.849761 3.113830 15 C 3.582413 3.846801 5.225085 4.488545 3.281356 16 H 4.519940 4.140133 6.038406 5.674250 4.471919 17 H 4.561139 3.749061 5.088019 5.318828 5.044954 18 H 3.299833 2.799335 3.001611 3.426686 4.045178 19 H 2.801782 3.301737 3.002815 2.541077 3.130421 20 H 3.746819 4.559031 5.085964 4.070035 3.300005 21 H 4.138585 4.518324 6.037107 5.145667 3.591220 22 H 4.729709 4.393998 4.656929 4.887754 5.235903 23 H 4.395189 4.730282 4.658591 4.312012 4.563229 6 7 8 9 10 6 H 0.000000 7 H 3.914977 0.000000 8 O 2.069136 2.083513 0.000000 9 H 3.892676 1.864236 2.083805 0.000000 10 C 3.281931 5.316199 4.489090 6.229755 0.000000 11 C 3.114740 4.565671 3.850706 5.677724 1.341463 12 C 3.572128 3.497587 3.471313 4.953703 2.502165 13 C 4.151353 3.497817 3.956120 4.954130 2.918213 14 C 4.233995 4.564675 4.630804 5.676646 2.439778 15 C 3.873157 5.315610 4.853277 6.229040 1.461788 16 H 3.592770 6.233190 5.146943 6.981038 1.087536 17 H 3.302188 5.006878 4.072165 6.042511 2.128031 18 H 3.127814 2.620384 2.538963 4.033649 3.206351 19 H 4.046887 2.620666 3.427897 4.034881 3.688746 20 H 5.043009 5.005055 5.316759 6.040425 3.444547 21 H 4.470251 6.232136 5.672793 6.979653 2.181301 22 H 4.562041 4.080127 4.310021 5.706248 3.225617 23 H 5.235896 4.081873 4.888539 5.708068 3.704664 11 12 13 14 15 11 C 0.000000 12 C 1.499124 0.000000 13 C 2.574934 1.542718 0.000000 14 C 2.841043 2.574942 1.499127 0.000000 15 C 2.439782 2.918213 2.502171 1.341463 0.000000 16 H 2.129632 3.500938 4.003731 3.388824 2.181301 17 H 1.089058 2.190716 3.541432 3.929960 3.444547 18 H 2.125668 1.113803 2.177815 3.311256 3.687382 19 H 3.312420 2.177762 1.113778 2.125741 3.207168 20 H 3.929963 3.541443 2.190712 1.089058 2.128034 21 H 3.388831 4.003733 3.500944 2.129632 1.087535 22 H 2.131321 1.109873 2.177976 3.318671 3.706025 23 H 3.317480 2.178008 1.109886 2.131227 3.224807 16 17 18 19 20 16 H 0.000000 17 H 2.495438 0.000000 18 H 4.122220 2.505765 0.000000 19 H 4.749304 4.204309 2.270172 0.000000 20 H 4.301450 5.018773 4.202984 2.505094 0.000000 21 H 2.445868 4.301454 4.747667 4.122919 2.495445 22 H 4.141097 2.501073 1.772993 2.882289 4.205624 23 H 4.765053 4.204264 2.883581 1.773011 2.501694 21 22 23 21 H 0.000000 22 H 4.766687 0.000000 23 H 4.140398 2.276383 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): 1.8313221 0.7657916 0.7281837 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 362.2788353606 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000206 0.000000 -0.000177 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584884933076E-01 A.U. after 10 cycles NFock= 9 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.81D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.27D-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 -0.000101817 0.000001059 0.000071760 2 6 -0.000101776 -0.000000423 0.000071425 3 6 -0.000191422 -0.000000036 -0.000030980 4 8 -0.000205367 -0.000004274 0.000008317 5 1 -0.000007753 -0.000001403 0.000010207 6 1 -0.000007741 0.000001457 0.000010135 7 1 -0.000022426 -0.000000020 -0.000006211 8 8 -0.000205196 0.000004553 0.000007671 9 1 -0.000009448 0.000000008 -0.000006786 10 6 0.000223618 -0.000015562 0.000073174 11 6 0.000140546 0.000021757 -0.000026904 12 6 0.000028480 -0.000007711 -0.000099969 13 6 0.000028786 0.000007012 -0.000099523 14 6 0.000139442 -0.000022018 -0.000028873 15 6 0.000222344 0.000015222 0.000072506 16 1 0.000019100 0.000003333 0.000021010 17 1 0.000010807 0.000002196 -0.000001526 18 1 0.000015202 0.000001800 -0.000015577 19 1 0.000014631 -0.000001628 -0.000015363 20 1 0.000010613 -0.000002222 -0.000001851 21 1 0.000019087 -0.000003201 0.000020580 22 1 -0.000010072 0.000002470 -0.000016887 23 1 -0.000009637 -0.000002369 -0.000016333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223618 RMS 0.000069310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 156 Maximum DWI gradient std dev = 0.033312966 at pt 191 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 = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.50576 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184610 0.673163 -1.150899 2 6 0 -1.184277 -0.671256 -1.152058 3 6 0 -2.698222 -0.000774 0.431448 4 8 0 -2.082269 1.166033 -0.187798 5 1 0 -0.670877 1.450519 -1.673895 6 1 0 -0.670164 -1.447461 -1.676389 7 1 0 -2.445627 -0.001611 1.499050 8 8 0 -2.081667 -1.166219 -0.189767 9 1 0 -3.768045 -0.000840 0.184945 10 6 0 2.388483 -0.729919 -0.663164 11 6 0 1.750398 -1.420571 0.293581 12 6 0 0.984200 -0.772613 1.407332 13 6 0 0.984355 0.770105 1.409103 14 6 0 1.748706 1.420478 0.295485 15 6 0 2.387353 0.731874 -0.662359 16 1 0 2.936688 -1.221093 -1.463774 17 1 0 1.749519 -2.509448 0.313269 18 1 0 -0.067475 -1.136169 1.358662 19 1 0 -0.067332 1.133917 1.363274 20 1 0 1.746175 2.509330 0.316403 21 1 0 2.934359 1.224779 -1.462724 22 1 0 1.385442 -1.140495 2.374564 23 1 0 1.387559 1.135726 2.376392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.291077 2.291084 0.000000 4 O 1.405801 2.260933 1.457499 0.000000 5 H 1.068517 2.244509 3.263258 2.069166 0.000000 6 H 2.244513 1.068517 3.263265 3.322694 2.897981 7 H 3.011265 3.011280 1.097078 2.083477 3.914844 8 O 2.260932 1.405811 1.457501 2.332253 3.322692 9 H 2.985448 2.985447 1.097854 2.083835 3.892838 10 C 3.869563 3.606532 5.253989 4.879368 3.890446 11 C 3.883879 3.356138 4.671729 4.648826 4.239893 12 C 3.652198 3.356046 3.886942 3.963083 4.144341 13 C 3.356697 3.652401 3.887343 3.480092 3.564777 14 C 3.354824 3.882412 4.670504 3.869713 3.119895 15 C 3.605695 3.868477 5.253214 4.515664 3.300367 16 H 4.546558 4.169153 6.069041 5.702317 4.494016 17 H 4.569673 3.759426 5.107818 5.333181 5.048611 18 H 3.289311 2.786953 3.011590 3.427983 4.031309 19 H 2.789564 3.291369 3.012874 2.542996 3.112700 20 H 3.756858 4.567281 5.105538 4.088478 3.305224 21 H 4.167423 4.544735 6.067605 5.176432 3.618463 22 H 4.724766 4.388702 4.663794 4.889866 5.227985 23 H 4.389966 4.725408 4.665624 4.314591 4.554238 6 7 8 9 10 6 H 0.000000 7 H 3.914864 0.000000 8 O 2.069175 2.083478 0.000000 9 H 3.892832 1.864312 2.083839 0.000000 10 C 3.301033 5.345486 4.516271 6.257290 0.000000 11 C 3.120998 4.590559 3.870794 5.699180 1.341459 12 C 3.563941 3.516614 3.479252 4.967263 2.502156 13 C 4.144309 3.516875 3.963108 4.967718 2.918208 14 C 4.238431 4.589481 4.647389 5.697974 2.439781 15 C 3.889238 5.344846 4.878344 6.256494 1.461794 16 H 3.620197 6.263767 5.177837 7.011471 1.087547 17 H 3.307781 5.029371 4.090879 6.062432 2.128008 18 H 3.109931 2.638662 2.540768 4.044848 3.206954 19 H 4.033171 2.638967 3.429301 4.046160 3.689358 20 H 5.046396 5.027393 5.330876 6.060103 3.444539 21 H 4.492116 6.262618 5.700685 7.009934 2.181312 22 H 4.553017 4.091536 4.312458 5.714164 3.225284 23 H 5.228013 4.093480 4.890772 5.716159 3.704238 11 12 13 14 15 11 C 0.000000 12 C 1.499116 0.000000 13 C 2.574931 1.542719 0.000000 14 C 2.841049 2.574941 1.499120 0.000000 15 C 2.439785 2.918208 2.502163 1.341458 0.000000 16 H 2.129641 3.500942 4.003736 3.388834 2.181311 17 H 1.089056 2.190727 3.541440 3.929966 3.444539 18 H 2.126017 1.113806 2.177791 3.311390 3.687858 19 H 3.312672 2.177733 1.113780 2.126095 3.207850 20 H 3.929969 3.541452 2.190723 1.089056 2.128012 21 H 3.388841 4.003738 3.500948 2.129641 1.087545 22 H 2.131227 1.109896 2.177930 3.318601 3.705738 23 H 3.317289 2.177965 1.109910 2.131123 3.224391 16 17 18 19 20 16 H 0.000000 17 H 2.495418 0.000000 18 H 4.122906 2.506035 0.000000 19 H 4.749991 4.204470 2.270091 0.000000 20 H 4.301443 5.018780 4.203010 2.505295 0.000000 21 H 2.445874 4.301447 4.748190 4.123672 2.495426 22 H 4.140737 2.501104 1.772863 2.882050 4.205637 23 H 4.764586 4.204139 2.883471 1.772884 2.501789 21 22 23 21 H 0.000000 22 H 4.766388 0.000000 23 H 4.139968 2.276223 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): 1.8378424 0.7600721 0.7219999 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 361.9565895116 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515exoIRC.chk" B after Tr= 0.000207 0.000000 -0.000176 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585312082910E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.76D-08 Max=5.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093525 0.000001070 0.000058513 2 6 -0.000093493 -0.000000315 0.000058114 3 6 -0.000164153 -0.000000054 -0.000024877 4 8 -0.000179128 -0.000003673 0.000007056 5 1 -0.000007371 -0.000001177 0.000008299 6 1 -0.000007359 0.000001239 0.000008205 7 1 -0.000019006 -0.000000026 -0.000005346 8 8 -0.000178976 0.000003975 0.000006209 9 1 -0.000008058 0.000000009 -0.000005338 10 6 0.000193859 -0.000015747 0.000068848 11 6 0.000124776 0.000021974 -0.000023929 12 6 0.000027191 -0.000007722 -0.000088044 13 6 0.000027409 0.000006927 -0.000087640 14 6 0.000123658 -0.000022296 -0.000026170 15 6 0.000192491 0.000015392 0.000068170 16 1 0.000015551 0.000003368 0.000020162 17 1 0.000009495 0.000002217 -0.000001273 18 1 0.000015112 0.000001770 -0.000013515 19 1 0.000014465 -0.000001599 -0.000013310 20 1 0.000009303 -0.000002251 -0.000001642 21 1 0.000015560 -0.000003207 0.000019680 22 1 -0.000009124 0.000002466 -0.000016395 23 1 -0.000008679 -0.000002341 -0.000015776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193859 RMS 0.000060725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 28 Maximum DWI gradient std dev = 0.037926186 at pt 191 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 = 0.27012 NET REACTION COORDINATE UP TO THIS POINT = 10.77587 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001475 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.001695 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05684 -10.77587 2 -0.05679 -10.50576 3 -0.05675 -10.23564 4 -0.05669 -9.96551 5 -0.05663 -9.69540 6 -0.05656 -9.42529 7 -0.05649 -9.15521 8 -0.05640 -8.88515 9 -0.05631 -8.61511 10 -0.05621 -8.34510 11 -0.05609 -8.07511 12 -0.05597 -7.80512 13 -0.05582 -7.53513 14 -0.05566 -7.26513 15 -0.05547 -6.99512 16 -0.05525 -6.72510 17 -0.05500 -6.45508 18 -0.05471 -6.18507 19 -0.05437 -5.91508 20 -0.05398 -5.64510 21 -0.05353 -5.37514 22 -0.05300 -5.10518 23 -0.05238 -4.83521 24 -0.05166 -4.56521 25 -0.05082 -4.29519 26 -0.04984 -4.02515 27 -0.04872 -3.75509 28 -0.04742 -3.48501 29 -0.04595 -3.21492 30 -0.04428 -2.94483 31 -0.04240 -2.67474 32 -0.04028 -2.40466 33 -0.03793 -2.13461 34 -0.03531 -1.86465 35 -0.03238 -1.59490 36 -0.02906 -1.32550 37 -0.02517 -1.05646 38 -0.02043 -0.78758 39 -0.01443 -0.51881 40 -0.00673 -0.25010 41 0.00000 0.00000 42 -0.00238 0.13894 43 -0.00980 0.40724 44 -0.01579 0.67603 45 -0.02074 0.94504 46 -0.02493 1.21426 47 -0.02858 1.48376 48 -0.03184 1.75353 49 -0.03477 2.02347 50 -0.03743 2.29350 51 -0.03982 2.56357 52 -0.04196 2.83366 53 -0.04388 3.10375 54 -0.04559 3.37385 55 -0.04710 3.64394 56 -0.04842 3.91402 57 -0.04958 4.18408 58 -0.05058 4.45413 59 -0.05144 4.72416 60 -0.05219 4.99416 61 -0.05283 5.26415 62 -0.05338 5.53412 63 -0.05385 5.80408 64 -0.05425 6.07406 65 -0.05460 6.34406 66 -0.05490 6.61407 67 -0.05517 6.88409 68 -0.05539 7.15411 69 -0.05559 7.42413 70 -0.05576 7.69413 71 -0.05592 7.96412 72 -0.05605 8.23411 73 -0.05617 8.50411 74 -0.05627 8.77411 75 -0.05637 9.04414 76 -0.05646 9.31420 77 -0.05653 9.58427 78 -0.05660 9.85437 79 -0.05667 10.12449 80 -0.05672 10.39461 81 -0.05678 10.66473 82 -0.05682 10.93485 83 -0.05686 11.20496 -------------------------------------------------------------------------- Total number of points: 82 Total number of gradient calculations: 89 Total number of Hessian calculations: 83 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184610 0.673163 -1.150899 2 6 0 -1.184277 -0.671256 -1.152058 3 6 0 -2.698222 -0.000774 0.431448 4 8 0 -2.082269 1.166033 -0.187798 5 1 0 -0.670877 1.450519 -1.673895 6 1 0 -0.670164 -1.447461 -1.676389 7 1 0 -2.445627 -0.001611 1.499050 8 8 0 -2.081667 -1.166219 -0.189767 9 1 0 -3.768045 -0.000840 0.184945 10 6 0 2.388483 -0.729919 -0.663164 11 6 0 1.750398 -1.420571 0.293581 12 6 0 0.984200 -0.772613 1.407332 13 6 0 0.984355 0.770105 1.409103 14 6 0 1.748706 1.420478 0.295485 15 6 0 2.387353 0.731874 -0.662359 16 1 0 2.936688 -1.221093 -1.463774 17 1 0 1.749519 -2.509448 0.313269 18 1 0 -0.067475 -1.136169 1.358662 19 1 0 -0.067332 1.133917 1.363274 20 1 0 1.746175 2.509330 0.316403 21 1 0 2.934359 1.224779 -1.462724 22 1 0 1.385442 -1.140495 2.374564 23 1 0 1.387559 1.135726 2.376392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.291077 2.291084 0.000000 4 O 1.405801 2.260933 1.457499 0.000000 5 H 1.068517 2.244509 3.263258 2.069166 0.000000 6 H 2.244513 1.068517 3.263265 3.322694 2.897981 7 H 3.011265 3.011280 1.097078 2.083477 3.914844 8 O 2.260932 1.405811 1.457501 2.332253 3.322692 9 H 2.985448 2.985447 1.097854 2.083835 3.892838 10 C 3.869563 3.606532 5.253989 4.879368 3.890446 11 C 3.883879 3.356138 4.671729 4.648826 4.239893 12 C 3.652198 3.356046 3.886942 3.963083 4.144341 13 C 3.356697 3.652401 3.887343 3.480092 3.564777 14 C 3.354824 3.882412 4.670504 3.869713 3.119895 15 C 3.605695 3.868477 5.253214 4.515664 3.300367 16 H 4.546558 4.169153 6.069041 5.702317 4.494016 17 H 4.569673 3.759426 5.107818 5.333181 5.048611 18 H 3.289311 2.786953 3.011590 3.427983 4.031309 19 H 2.789564 3.291369 3.012874 2.542996 3.112700 20 H 3.756858 4.567281 5.105538 4.088478 3.305224 21 H 4.167423 4.544735 6.067605 5.176432 3.618463 22 H 4.724766 4.388702 4.663794 4.889866 5.227985 23 H 4.389966 4.725408 4.665624 4.314591 4.554238 6 7 8 9 10 6 H 0.000000 7 H 3.914864 0.000000 8 O 2.069175 2.083478 0.000000 9 H 3.892832 1.864312 2.083839 0.000000 10 C 3.301033 5.345486 4.516271 6.257290 0.000000 11 C 3.120998 4.590559 3.870794 5.699180 1.341459 12 C 3.563941 3.516614 3.479252 4.967263 2.502156 13 C 4.144309 3.516875 3.963108 4.967718 2.918208 14 C 4.238431 4.589481 4.647389 5.697974 2.439781 15 C 3.889238 5.344846 4.878344 6.256494 1.461794 16 H 3.620197 6.263767 5.177837 7.011471 1.087547 17 H 3.307781 5.029371 4.090879 6.062432 2.128008 18 H 3.109931 2.638662 2.540768 4.044848 3.206954 19 H 4.033171 2.638967 3.429301 4.046160 3.689358 20 H 5.046396 5.027393 5.330876 6.060103 3.444539 21 H 4.492116 6.262618 5.700685 7.009934 2.181312 22 H 4.553017 4.091536 4.312458 5.714164 3.225284 23 H 5.228013 4.093480 4.890772 5.716159 3.704238 11 12 13 14 15 11 C 0.000000 12 C 1.499116 0.000000 13 C 2.574931 1.542719 0.000000 14 C 2.841049 2.574941 1.499120 0.000000 15 C 2.439785 2.918208 2.502163 1.341458 0.000000 16 H 2.129641 3.500942 4.003736 3.388834 2.181311 17 H 1.089056 2.190727 3.541440 3.929966 3.444539 18 H 2.126017 1.113806 2.177791 3.311390 3.687858 19 H 3.312672 2.177733 1.113780 2.126095 3.207850 20 H 3.929969 3.541452 2.190723 1.089056 2.128012 21 H 3.388841 4.003738 3.500948 2.129641 1.087545 22 H 2.131227 1.109896 2.177930 3.318601 3.705738 23 H 3.317289 2.177965 1.109910 2.131123 3.224391 16 17 18 19 20 16 H 0.000000 17 H 2.495418 0.000000 18 H 4.122906 2.506035 0.000000 19 H 4.749991 4.204470 2.270091 0.000000 20 H 4.301443 5.018780 4.203010 2.505295 0.000000 21 H 2.445874 4.301447 4.748190 4.123672 2.495426 22 H 4.140737 2.501104 1.772863 2.882050 4.205637 23 H 4.764586 4.204139 2.883471 1.772884 2.501789 21 22 23 21 H 0.000000 22 H 4.766388 0.000000 23 H 4.139968 2.276223 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): 1.8378424 0.7600721 0.7219999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18174 -1.07129 -1.07115 -0.97903 -0.95270 Alpha occ. eigenvalues -- -0.94970 -0.88642 -0.81324 -0.79716 -0.76062 Alpha occ. eigenvalues -- -0.65980 -0.63992 -0.63052 -0.58809 -0.58296 Alpha occ. eigenvalues -- -0.57702 -0.56699 -0.53416 -0.51168 -0.50738 Alpha occ. eigenvalues -- -0.49509 -0.48329 -0.47041 -0.46676 -0.45151 Alpha occ. eigenvalues -- -0.42719 -0.41684 -0.41450 -0.32217 -0.32198 Alpha virt. eigenvalues -- 0.02110 0.02989 0.04900 0.07073 0.07980 Alpha virt. eigenvalues -- 0.09950 0.14825 0.15193 0.15405 0.16902 Alpha virt. eigenvalues -- 0.17169 0.17298 0.18002 0.18275 0.20015 Alpha virt. eigenvalues -- 0.20455 0.20611 0.21050 0.21680 0.22089 Alpha virt. eigenvalues -- 0.22226 0.22972 0.23258 0.23805 0.24083 Alpha virt. eigenvalues -- 0.24224 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18174 -1.07129 -1.07115 -0.97903 -0.95270 1 1 C 1S 0.29907 0.15370 0.01542 0.46526 -0.01086 2 1PX -0.12344 -0.09927 0.01742 0.04095 -0.01099 3 1PY -0.07647 0.11701 0.00107 -0.12846 0.00652 4 1PZ 0.13255 0.10606 -0.00061 -0.04376 -0.00143 5 2 C 1S 0.29907 -0.15435 0.00604 0.46526 -0.01087 6 1PX -0.12347 0.09796 0.02343 0.04088 -0.01101 7 1PY 0.07619 0.11709 0.00607 0.12856 -0.00651 8 1PZ 0.13268 -0.10563 -0.00705 -0.04354 -0.00144 9 3 C 1S 0.33046 0.00070 -0.02306 -0.42725 0.00490 10 1PX 0.13807 0.00002 -0.00272 0.01956 -0.00341 11 1PY 0.00015 0.24715 0.00752 0.00002 -0.00001 12 1PZ -0.14016 -0.00020 0.01329 -0.02556 -0.01523 13 4 O 1S 0.47964 0.62878 -0.01535 -0.14036 0.02614 14 1PX 0.04500 0.04288 0.01005 0.18681 -0.01049 15 1PY -0.21726 -0.09076 0.00918 0.05840 -0.00323 16 1PZ -0.05111 -0.04909 0.00045 -0.19650 -0.00552 17 5 H 1S 0.06380 0.06183 0.01487 0.18852 -0.00371 18 6 H 1S 0.06380 -0.06262 0.01108 0.18851 -0.00373 19 7 H 1S 0.10207 0.00002 -0.00070 -0.19763 -0.01148 20 8 O 1S 0.47964 -0.62668 -0.05359 -0.14035 0.02622 21 1PX 0.04489 -0.04336 0.00744 0.18684 -0.01053 22 1PY 0.21737 -0.09015 -0.01469 -0.05797 0.00325 23 1PZ -0.05074 0.04882 0.00342 -0.19659 -0.00551 24 9 H 1S 0.10194 0.00030 -0.01007 -0.19307 0.00522 25 10 C 1S 0.00845 -0.01376 0.35530 -0.00700 0.40541 26 1PX -0.00369 0.00346 -0.06765 -0.00187 0.01142 27 1PY 0.00100 0.00075 0.04479 -0.00084 0.07202 28 1PZ 0.00329 -0.00411 0.09952 -0.00618 -0.01648 29 11 C 1S 0.01353 -0.01875 0.36731 -0.01268 0.06426 30 1PX -0.00424 0.00212 0.00285 -0.00247 0.12983 31 1PY 0.00453 -0.00353 0.11752 -0.00418 0.03070 32 1PZ 0.00160 -0.00006 -0.00777 -0.00708 -0.19151 33 12 C 1S 0.02429 -0.01840 0.36327 -0.02616 -0.39653 34 1PX -0.00593 0.00076 0.04655 -0.00371 0.04293 35 1PY 0.00331 0.00265 0.05179 -0.00436 -0.07249 36 1PZ -0.00422 0.00394 -0.06889 -0.00370 -0.06231 37 13 C 1S 0.02426 -0.00378 0.36373 -0.02616 -0.39659 38 1PX -0.00592 -0.00357 0.04636 -0.00369 0.04292 39 1PY -0.00331 0.00580 -0.05137 0.00437 0.07259 40 1PZ -0.00422 0.00027 -0.06915 -0.00370 -0.06214 41 14 C 1S 0.01353 -0.00363 0.36778 -0.01260 0.06417 42 1PX -0.00423 -0.00228 0.00289 -0.00248 0.12978 43 1PY -0.00454 0.00363 -0.11751 0.00419 -0.03029 44 1PZ 0.00159 0.00053 -0.00788 -0.00711 -0.19161 45 15 C 1S 0.00845 -0.00785 0.35549 -0.00694 0.40536 46 1PX -0.00369 0.00066 -0.06763 -0.00189 0.01154 47 1PY -0.00101 0.00348 -0.04487 0.00088 -0.07202 48 1PZ 0.00329 -0.00195 0.09956 -0.00617 -0.01658 49 16 H 1S 0.00206 -0.00444 0.10749 -0.00105 0.17956 50 17 H 1S 0.00467 -0.00736 0.11761 -0.00338 0.01215 51 18 H 1S 0.02265 -0.01446 0.13759 -0.00902 -0.18551 52 19 H 1S 0.02259 0.00601 0.13820 -0.00906 -0.18559 53 20 H 1S 0.00467 0.00019 0.11785 -0.00334 0.01211 54 21 H 1S 0.00206 -0.00210 0.10757 -0.00102 0.17954 55 22 H 1S 0.00801 -0.00697 0.13800 -0.01321 -0.18730 56 23 H 1S 0.00800 -0.00146 0.13820 -0.01320 -0.18726 6 7 8 9 10 O O O O O Eigenvalues -- -0.94970 -0.88642 -0.81324 -0.79716 -0.76062 1 1 C 1S 0.01009 0.21577 0.35522 0.02963 0.00133 2 1PX 0.00780 0.10750 0.00732 -0.00308 -0.00069 3 1PY 0.00797 -0.21905 0.26069 0.02170 0.00230 4 1PZ -0.00133 -0.11827 -0.00518 -0.00357 -0.00721 5 2 C 1S -0.01014 0.21577 -0.35522 -0.02970 0.00143 6 1PX -0.00779 0.10739 -0.00745 0.00314 -0.00072 7 1PY 0.00796 0.21930 0.26068 0.02163 -0.00236 8 1PZ 0.00133 -0.11789 0.00561 0.00365 -0.00721 9 3 C 1S 0.00006 0.47904 0.00001 0.00000 0.00988 10 1PX 0.00000 -0.09040 0.00007 0.00002 -0.01267 11 1PY -0.01078 -0.00010 -0.29944 -0.02376 0.00005 12 1PZ -0.00001 0.09183 -0.00025 0.00001 -0.01122 13 4 O 1S -0.01708 -0.36629 -0.13414 -0.00393 0.00187 14 1PX 0.00865 -0.10767 0.27804 0.01585 -0.01202 15 1PY 0.00384 -0.17194 0.06544 0.00401 -0.00207 16 1PZ -0.00265 0.10878 -0.29093 -0.03144 -0.00458 17 5 H 1S 0.01362 0.07723 0.26968 0.02324 0.00521 18 6 H 1S -0.01363 0.07724 -0.26967 -0.02323 0.00527 19 7 H 1S 0.00002 0.25176 0.00000 0.00002 -0.00742 20 8 O 1S 0.01711 -0.36630 0.13413 0.00395 0.00185 21 1PX -0.00870 -0.10775 -0.27808 -0.01581 -0.01195 22 1PY 0.00386 0.17170 0.06481 0.00390 0.00205 23 1PZ 0.00269 0.10907 0.29104 0.03153 -0.00469 24 9 H 1S 0.00003 0.24999 0.00001 -0.00001 0.01295 25 10 C 1S -0.26650 0.00582 0.03198 -0.28324 -0.21070 26 1PX 0.06112 -0.00064 0.00103 -0.00293 -0.13083 27 1PY 0.18196 0.00275 -0.02058 0.17953 -0.24193 28 1PZ -0.09072 -0.00598 0.00521 0.00420 0.19644 29 11 C 1S -0.46963 -0.00922 0.01869 -0.02486 0.36061 30 1PX -0.01574 0.00062 0.02114 -0.17872 -0.00782 31 1PY -0.00193 -0.00064 0.00191 -0.01589 -0.14669 32 1PZ 0.02647 -0.00877 -0.01781 0.26523 0.01276 33 12 C 1S -0.23120 -0.01860 -0.02053 0.35693 -0.14489 34 1PX -0.04752 -0.00799 0.00816 -0.01739 0.10786 35 1PY 0.13951 -0.00221 0.01101 -0.19650 -0.16493 36 1PZ 0.06984 -0.00239 -0.00149 0.02694 -0.15596 37 13 C 1S 0.23112 -0.01864 0.02053 -0.35692 -0.14489 38 1PX 0.04739 -0.00799 -0.00810 0.01731 0.10767 39 1PY 0.13968 0.00220 0.01103 -0.19645 0.16527 40 1PZ -0.06964 -0.00238 0.00152 -0.02741 -0.15573 41 14 C 1S 0.46964 -0.00925 -0.01858 0.02487 0.36061 42 1PX 0.01581 0.00061 -0.02115 0.17848 -0.00802 43 1PY -0.00188 0.00065 0.00192 -0.01531 0.14667 44 1PZ -0.02648 -0.00879 0.01784 -0.26542 0.01294 45 15 C 1S 0.26657 0.00582 -0.03206 0.28322 -0.21070 46 1PX -0.06131 -0.00064 -0.00103 0.00260 -0.13113 47 1PY 0.18176 -0.00275 -0.02050 0.17955 0.24151 48 1PZ 0.09097 -0.00600 -0.00519 -0.00403 0.19677 49 16 H 1S -0.11429 0.00431 0.01755 -0.17640 -0.15812 50 17 H 1S -0.21524 -0.00392 0.00625 0.00260 0.25234 51 18 H 1S -0.10486 0.00076 -0.01863 0.20134 -0.08940 52 19 H 1S 0.10484 0.00073 0.01858 -0.20135 -0.08945 53 20 H 1S 0.21524 -0.00393 -0.00617 -0.00259 0.25234 54 21 H 1S 0.11433 0.00431 -0.01760 0.17640 -0.15812 55 22 H 1S -0.10531 -0.01067 -0.01028 0.20543 -0.09053 56 23 H 1S 0.10525 -0.01070 0.01029 -0.20541 -0.09048 11 12 13 14 15 O O O O O Eigenvalues -- -0.65980 -0.63992 -0.63052 -0.58809 -0.58296 1 1 C 1S -0.10243 -0.01338 0.00314 0.00007 0.02218 2 1PX -0.19336 0.12409 0.07414 -0.00500 0.21824 3 1PY -0.28396 -0.03167 -0.00366 0.00081 -0.21350 4 1PZ 0.17644 0.15226 0.04471 -0.00385 -0.24589 5 2 C 1S -0.10243 -0.01339 0.00315 -0.00033 0.02212 6 1PX -0.19350 0.12408 0.07419 0.00392 0.21808 7 1PY 0.28357 0.03148 0.00361 -0.00006 0.21407 8 1PZ 0.17691 0.15234 0.04469 0.00483 -0.24543 9 3 C 1S -0.11665 -0.01899 -0.00096 0.00024 -0.14569 10 1PX 0.20198 0.41081 0.15826 -0.00099 0.23678 11 1PY 0.00028 -0.00018 -0.00012 -0.00134 0.00031 12 1PZ -0.27156 0.34606 0.15539 -0.00023 -0.22062 13 4 O 1S -0.18731 -0.02017 0.01371 0.00241 0.17361 14 1PX 0.00335 0.26380 0.09636 -0.01335 -0.30289 15 1PY -0.33574 -0.03958 0.00860 -0.00061 0.02739 16 1PZ -0.05058 0.25051 0.11569 -0.01545 0.32389 17 5 H 1S -0.29575 -0.02952 0.00717 0.00058 0.05610 18 6 H 1S -0.29574 -0.02954 0.00722 -0.00092 0.05599 19 7 H 1S -0.20890 0.27284 0.11935 -0.00013 -0.19716 20 8 O 1S -0.18731 -0.02018 0.01370 -0.00324 0.17363 21 1PX 0.00316 0.26383 0.09632 0.01396 -0.30273 22 1PY 0.33583 0.03928 -0.00874 -0.00037 -0.02814 23 1PZ -0.05001 0.25060 0.11574 0.01357 0.32382 24 9 H 1S -0.15488 -0.31830 -0.12359 0.00084 -0.20840 25 10 C 1S -0.00045 0.01393 -0.03421 0.23565 -0.00121 26 1PX 0.00106 0.04826 -0.18499 0.10778 0.01589 27 1PY 0.01030 -0.07918 0.17525 -0.11073 -0.00434 28 1PZ 0.02793 -0.10439 0.25023 -0.16228 -0.00589 29 11 C 1S 0.00601 0.01383 -0.02305 -0.23800 -0.00165 30 1PX 0.01470 -0.01466 -0.02423 0.04215 0.01616 31 1PY 0.02312 -0.13751 0.32149 0.20809 -0.00843 32 1PZ 0.01407 -0.03513 -0.00394 -0.06906 0.01668 33 12 C 1S 0.00598 -0.02211 -0.02241 0.19198 0.00608 34 1PX 0.03549 -0.12939 0.06776 -0.11589 0.06204 35 1PY 0.01277 -0.07294 0.13161 -0.06684 0.00030 36 1PZ 0.00112 0.01882 -0.19908 0.16511 0.04650 37 13 C 1S 0.00599 -0.02221 -0.02249 -0.19192 0.00514 38 1PX 0.03547 -0.12929 0.06791 0.11292 0.06261 39 1PY -0.01278 0.07290 -0.13119 -0.06647 -0.00075 40 1PZ 0.00108 0.01892 -0.19934 -0.16726 0.04562 41 14 C 1S 0.00597 0.01404 -0.02291 0.23800 -0.00050 42 1PX 0.01480 -0.01499 -0.02383 -0.04345 0.01597 43 1PY -0.02320 0.13771 -0.32141 0.20803 0.00943 44 1PZ 0.01397 -0.03479 -0.00422 0.06867 0.01695 45 15 C 1S -0.00035 0.01368 -0.03436 -0.23563 -0.00236 46 1PX 0.00110 0.04805 -0.18470 -0.10801 0.01531 47 1PY -0.01028 0.07925 -0.17588 -0.11104 0.00383 48 1PZ 0.02791 -0.10422 0.25016 0.16174 -0.00506 49 16 H 1S -0.01634 0.09476 -0.24849 0.27140 0.00952 50 17 H 1S -0.01277 0.09514 -0.22097 -0.26599 0.00528 51 18 H 1S -0.02817 0.10664 -0.06803 0.17356 -0.04347 52 19 H 1S -0.02813 0.10650 -0.06845 -0.17185 -0.04426 53 20 H 1S -0.01286 0.09537 -0.22081 0.26604 0.00656 54 21 H 1S -0.01627 0.09454 -0.24863 -0.27131 0.00815 55 22 H 1S 0.00875 -0.01326 -0.14019 0.17553 0.04630 56 23 H 1S 0.00879 -0.01348 -0.14001 -0.17720 0.04543 16 17 18 19 20 O O O O O Eigenvalues -- -0.57702 -0.56699 -0.53416 -0.51168 -0.50738 1 1 C 1S 0.19625 0.01777 0.00020 -0.00401 -0.03876 2 1PX 0.22283 -0.02557 0.00498 0.00257 0.07432 3 1PY 0.13706 0.02686 0.00460 -0.00062 0.43496 4 1PZ -0.23833 0.02287 0.00683 0.00167 -0.06433 5 2 C 1S -0.19625 0.01783 0.00015 0.00395 -0.03876 6 1PX -0.22295 -0.02554 0.00497 -0.00253 0.07451 7 1PY 0.13648 -0.02695 -0.00458 -0.00131 -0.43481 8 1PZ 0.23867 0.02276 0.00686 -0.00180 -0.06507 9 3 C 1S 0.00003 0.03516 0.00484 0.00007 0.07689 10 1PX -0.00013 0.06483 0.00480 0.00028 0.27883 11 1PY 0.37483 -0.00016 0.00003 -0.00577 0.00030 12 1PZ 0.00037 0.17313 0.00665 -0.00017 -0.28400 13 4 O 1S -0.08619 -0.01068 -0.00194 0.00308 -0.13874 14 1PX -0.25364 0.09720 0.00918 0.00964 0.01075 15 1PY -0.12844 0.01236 -0.00331 0.01042 -0.33293 16 1PZ 0.25761 0.00257 0.00439 0.00996 -0.00859 17 5 H 1S 0.33250 0.00171 0.00154 -0.00041 0.26611 18 6 H 1S -0.33252 0.00179 0.00149 0.00083 0.26610 19 7 H 1S 0.00004 0.13770 0.00425 -0.00005 -0.12658 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1PY 0.41509 0.00290 -0.00090 0.36233 0.00532 28 1PZ 0.04015 0.00506 -0.00075 -0.10524 -0.01696 29 11 C 1S 0.09373 0.01113 -0.00235 -0.15558 0.00616 30 1PX -0.08865 -0.01868 0.00475 0.20607 0.05694 31 1PY 0.15153 0.01222 -0.00273 0.00384 0.01586 32 1PZ 0.12643 0.00961 -0.00010 -0.30645 0.03777 33 12 C 1S -0.24711 -0.03034 0.00767 0.13079 -0.02088 34 1PX -0.15911 0.04154 -0.01721 0.19426 -0.35820 35 1PY -0.26534 0.01740 -0.00447 -0.08827 0.01225 36 1PZ 0.22565 0.03407 -0.01035 -0.28047 -0.25630 37 13 C 1S 0.24713 -0.02988 0.00769 -0.13074 -0.02117 38 1PX 0.15823 0.04190 -0.01722 -0.19337 -0.35913 39 1PY -0.26485 -0.01797 0.00452 -0.08885 -0.01179 40 1PZ -0.22676 0.03354 -0.01035 0.28085 -0.25511 41 14 C 1S -0.09372 0.01097 -0.00238 0.15555 0.00630 42 1PX 0.08850 -0.01850 0.00478 -0.20592 0.05660 43 1PY 0.15180 -0.01195 0.00272 0.00322 -0.01577 44 1PZ -0.12616 0.00940 -0.00015 0.30651 0.03832 45 15 C 1S -0.20711 -0.00626 0.00174 -0.12532 -0.01008 46 1PX 0.02431 0.00103 -0.00104 -0.07208 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-0.00247 9 3 C 1S 0.00008 0.06286 -0.00542 0.01185 -0.00001 10 1PX 0.00002 0.02778 -0.00101 -0.00695 0.00000 11 1PY 0.05215 -0.00003 0.00000 -0.00004 0.00092 12 1PZ 0.00002 -0.02371 -0.00204 0.01996 -0.00001 13 4 O 1S -0.02830 -0.00278 -0.00006 0.00165 -0.00022 14 1PX -0.00137 0.05769 -0.00258 -0.00424 0.00039 15 1PY 0.06604 0.05032 -0.00217 -0.00527 0.00069 16 1PZ 0.00366 -0.06062 0.00342 -0.00373 0.00099 17 5 H 1S 0.48782 0.52008 -0.02481 -0.02506 0.00140 18 6 H 1S -0.48660 0.52125 -0.02475 -0.02491 -0.00138 19 7 H 1S -0.00003 -0.02029 0.00625 -0.03108 0.00002 20 8 O 1S 0.02830 -0.00284 -0.00006 0.00164 0.00022 21 1PX 0.00148 0.05770 -0.00258 -0.00422 -0.00039 22 1PY 0.06593 -0.05034 0.00216 0.00524 0.00068 23 1PZ -0.00370 -0.06069 0.00342 -0.00369 -0.00099 24 9 H 1S -0.00002 -0.01710 0.00186 -0.00865 0.00001 25 10 C 1S 0.00549 -0.00687 0.08560 -0.21354 -0.37802 26 1PX -0.00063 -0.00945 -0.24502 0.01016 0.03279 27 1PY 0.00255 0.00237 -0.06275 0.10972 0.13348 28 1PZ -0.00391 0.01768 0.36370 -0.01729 -0.07433 29 11 C 1S 0.00113 -0.02081 -0.36134 -0.07163 0.29861 30 1PX -0.00024 0.00306 -0.08011 0.04921 0.13427 31 1PY -0.00401 0.00864 -0.17151 0.37668 0.03876 32 1PZ -0.00293 0.00665 0.12036 -0.08403 -0.16744 33 12 C 1S 0.00780 -0.00651 0.06769 -0.17899 -0.15338 34 1PX -0.01008 -0.00427 0.06212 0.05160 -0.06577 35 1PY 0.00182 0.00164 -0.04218 0.06491 -0.00602 36 1PZ -0.00586 -0.01285 -0.09934 -0.04488 -0.09053 37 13 C 1S -0.00780 -0.00649 0.06769 -0.17892 0.15377 38 1PX 0.01016 -0.00432 0.06182 0.05444 0.06595 39 1PY 0.00182 -0.00161 0.04240 -0.06478 -0.00608 40 1PZ 0.00588 -0.01281 -0.09946 -0.04305 0.09065 41 14 C 1S -0.00125 -0.02083 -0.36138 -0.07167 -0.29859 42 1PX 0.00024 0.00306 -0.08034 0.04936 -0.13438 43 1PY -0.00407 -0.00866 0.17125 -0.37654 0.03895 44 1PZ 0.00294 0.00665 0.12059 -0.08477 0.16775 45 15 C 1S -0.00552 -0.00686 0.08560 -0.21357 0.37848 46 1PX 0.00058 -0.00944 -0.24487 0.01051 -0.03299 47 1PY 0.00253 -0.00240 0.06196 -0.10967 0.13362 48 1PZ 0.00399 0.01771 0.36399 -0.01725 0.07450 49 16 H 1S -0.00418 0.02154 0.28724 0.18468 0.28334 50 17 H 1S -0.00087 0.02013 0.10776 0.39372 -0.18724 51 18 H 1S -0.01204 -0.00300 -0.01169 0.17773 0.04493 52 19 H 1S 0.01211 -0.00301 -0.01183 0.18052 -0.04521 53 20 H 1S 0.00100 0.02015 0.10779 0.39378 0.18670 54 21 H 1S 0.00428 0.02155 0.28728 0.18472 -0.28375 55 22 H 1S 0.00411 0.01733 -0.00236 0.14752 0.20497 56 23 H 1S -0.00417 0.01730 -0.00222 0.14463 -0.20543 51 52 53 54 55 V V V V V Eigenvalues -- 0.22226 0.22972 0.23258 0.23805 0.24083 1 1 C 1S 0.00078 0.00256 -0.00236 0.00299 0.00020 2 1PX -0.00575 -0.00079 -0.00115 -0.00172 -0.00010 3 1PY -0.00521 0.00038 -0.00282 -0.00184 -0.00022 4 1PZ 0.01097 0.00700 -0.00084 0.01136 0.00029 5 2 C 1S -0.00076 0.00256 0.00235 -0.00301 -0.00020 6 1PX 0.00578 -0.00080 0.00114 0.00172 0.00010 7 1PY -0.00524 -0.00037 -0.00280 -0.00182 -0.00022 8 1PZ -0.01110 0.00705 0.00086 -0.01140 -0.00030 9 3 C 1S 0.00003 -0.01279 0.00000 -0.00001 0.00000 10 1PX 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30 1PX -0.02215 -0.01090 0.03790 -0.08148 -0.04183 31 1PY 0.00865 0.21005 0.28087 0.09540 -0.30564 32 1PZ -0.08236 0.01350 -0.05747 0.11347 0.06697 33 12 C 1S -0.01541 0.22614 0.09132 -0.38203 0.07654 34 1PX 0.38096 -0.07312 -0.02541 0.13541 0.06435 35 1PY -0.00384 -0.14369 -0.12567 0.02337 0.05407 36 1PZ 0.26779 0.09126 0.02447 -0.16101 -0.09918 37 13 C 1S 0.01420 0.22627 -0.09125 0.38224 -0.07679 38 1PX -0.38092 -0.07290 0.02546 -0.13518 -0.06433 39 1PY -0.00357 0.14357 -0.12558 0.02316 0.05370 40 1PZ -0.26750 0.09186 -0.02467 0.16130 0.09919 41 14 C 1S -0.07004 -0.21473 0.20651 0.14003 0.14292 42 1PX 0.02267 -0.01052 -0.03834 0.08148 0.04212 43 1PY 0.00567 -0.21026 0.28063 0.09565 -0.30544 44 1PZ 0.08155 0.01305 0.05788 -0.11371 -0.06713 45 15 C 1S 0.08963 0.15750 0.26460 -0.04851 -0.07966 46 1PX -0.03405 0.05659 0.09910 0.04461 0.24918 47 1PY 0.03662 0.13913 -0.12438 -0.11936 0.15121 48 1PZ -0.00421 -0.08066 -0.14087 -0.07083 -0.36833 49 16 H 1S 0.07256 -0.24297 0.26748 -0.01684 0.32718 50 17 H 1S -0.04233 0.33157 0.37141 0.15672 -0.15108 51 18 H 1S 0.36958 -0.23133 -0.11440 0.34131 0.00945 52 19 H 1S -0.36822 -0.23139 0.11445 -0.34147 -0.00941 53 20 H 1S 0.04531 0.33165 -0.37119 -0.15683 0.15108 54 21 H 1S -0.07142 -0.24272 -0.26764 0.01734 -0.32737 55 22 H 1S -0.34088 -0.21569 -0.10326 0.30920 0.01469 56 23 H 1S 0.34187 -0.21588 0.10306 -0.30933 -0.01431 56 V Eigenvalues -- 0.24224 1 1 C 1S 0.00311 2 1PX -0.00076 3 1PY 0.00102 4 1PZ 0.00663 5 2 C 1S 0.00313 6 1PX -0.00076 7 1PY -0.00103 8 1PZ 0.00668 9 3 C 1S -0.00959 10 1PX 0.00659 11 1PY 0.00000 12 1PZ -0.01443 13 4 O 1S -0.00126 14 1PX 0.00292 15 1PY 0.00340 16 1PZ 0.00623 17 5 H 1S 0.00205 18 6 H 1S 0.00208 19 7 H 1S 0.02614 20 8 O 1S -0.00126 21 1PX 0.00295 22 1PY -0.00342 23 1PZ 0.00625 24 9 H 1S 0.00734 25 10 C 1S -0.28396 26 1PX -0.02655 27 1PY 0.21620 28 1PZ 0.03275 29 11 C 1S 0.10061 30 1PX 0.15200 31 1PY 0.00493 32 1PZ -0.22147 33 12 C 1S 0.26844 34 1PX -0.05324 35 1PY -0.16075 36 1PZ 0.06732 37 13 C 1S 0.26789 38 1PX -0.05298 39 1PY 0.16059 40 1PZ 0.06767 41 14 C 1S 0.10058 42 1PX 0.15175 43 1PY -0.00477 44 1PZ -0.22149 45 15 C 1S -0.28389 46 1PX -0.02599 47 1PY -0.21601 48 1PZ 0.03229 49 16 H 1S 0.29005 50 17 H 1S -0.05465 51 18 H 1S -0.22451 52 19 H 1S -0.22406 53 20 H 1S -0.05439 54 21 H 1S 0.28968 55 22 H 1S -0.21375 56 23 H 1S -0.21338 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12151 2 1PX 0.09207 0.96446 3 1PY 0.02846 0.07343 0.98083 4 1PZ -0.10262 0.11933 -0.08291 0.95088 5 2 C 1S 0.34147 0.00806 -0.51438 -0.01495 1.12151 6 1PX 0.00781 0.56363 -0.03009 0.37889 0.09208 7 1PY 0.51441 0.03000 -0.57113 -0.02751 -0.02824 8 1PZ -0.01406 0.37892 0.02582 0.52137 -0.10267 9 3 C 1S 0.01950 -0.02728 0.04805 0.02913 0.01950 10 1PX 0.00190 -0.00217 0.02164 -0.01149 0.00192 11 1PY 0.04338 0.04830 -0.01383 -0.05509 -0.04338 12 1PZ -0.00153 -0.01033 -0.02064 -0.00008 -0.00160 13 4 O 1S 0.08916 -0.19279 0.10314 0.20784 0.01874 14 1PX 0.26311 -0.16497 0.19471 0.46124 0.01092 15 1PY -0.17128 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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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.260948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.120456 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177828 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859824 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851387 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851461 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867349 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859828 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862501 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862479 Mulliken charges: 1 1 C -0.017671 2 C -0.017717 3 C 0.198168 4 O -0.403027 5 H 0.191527 6 H 0.191535 7 H 0.128964 8 O -0.403043 9 H 0.131958 10 C -0.177829 11 C -0.120445 12 C -0.261007 13 C -0.260948 14 C -0.120456 15 C -0.177828 16 H 0.140176 17 H 0.132649 18 H 0.148613 19 H 0.148539 20 H 0.132651 21 H 0.140172 22 H 0.137499 23 H 0.137521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173856 2 C 0.173817 3 C 0.459090 4 O -0.403027 8 O -0.403043 10 C -0.037653 11 C 0.012204 12 C 0.025105 13 C 0.025112 14 C 0.012194 15 C -0.037656 APT charges: 1 1 C -0.017671 2 C -0.017717 3 C 0.198168 4 O -0.403027 5 H 0.191527 6 H 0.191535 7 H 0.128964 8 O -0.403043 9 H 0.131958 10 C -0.177829 11 C -0.120445 12 C -0.261007 13 C -0.260948 14 C -0.120456 15 C -0.177828 16 H 0.140176 17 H 0.132649 18 H 0.148613 19 H 0.148539 20 H 0.132651 21 H 0.140172 22 H 0.137499 23 H 0.137521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173856 2 C 0.173817 3 C 0.459090 4 O -0.403027 8 O -0.403043 10 C -0.037653 11 C 0.012204 12 C 0.025105 13 C 0.025112 14 C 0.012194 15 C -0.037656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2637 Y= -0.0003 Z= 0.3788 Tot= 0.4615 N-N= 3.619565895116D+02 E-N=-6.478194686057D+02 KE=-3.714816723013D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181738 -1.009123 2 O -1.071291 -0.858428 3 O -1.071152 -1.114302 4 O -0.979030 -0.925898 5 O -0.952701 -0.998368 6 O -0.949698 -0.984837 7 O -0.886419 -0.795834 8 O -0.813238 -0.718432 9 O -0.797159 -0.824636 10 O -0.760625 -0.785356 11 O -0.659797 -0.595939 12 O -0.639916 -0.585844 13 O -0.630522 -0.636456 14 O -0.588094 -0.652161 15 O -0.582964 -0.460075 16 O -0.577016 -0.509597 17 O -0.566986 -0.600454 18 O -0.534158 -0.496651 19 O -0.511679 -0.531500 20 O -0.507380 -0.438735 21 O -0.495090 -0.324291 22 O -0.483289 -0.508417 23 O -0.470411 -0.380012 24 O -0.466761 -0.436623 25 O -0.451512 -0.428306 26 O -0.427186 -0.445236 27 O -0.416844 -0.443154 28 O -0.414497 -0.447767 29 O -0.322169 -0.378804 30 O -0.321983 -0.258851 31 V 0.021105 -0.299230 32 V 0.029891 -0.254077 33 V 0.049003 -0.179917 34 V 0.070732 -0.142474 35 V 0.079801 -0.258146 36 V 0.099501 -0.125542 37 V 0.148250 -0.216135 38 V 0.151926 -0.098843 39 V 0.154052 -0.223957 40 V 0.169018 -0.200750 41 V 0.171691 -0.217162 42 V 0.172979 -0.268196 43 V 0.180019 -0.241000 44 V 0.182754 -0.195090 45 V 0.200152 -0.274920 46 V 0.204554 -0.224152 47 V 0.206112 -0.251015 48 V 0.210505 -0.214850 49 V 0.216804 -0.251430 50 V 0.220889 -0.256770 51 V 0.222259 -0.250898 52 V 0.229721 -0.263724 53 V 0.232575 -0.243102 54 V 0.238053 -0.260318 55 V 0.240826 -0.189591 56 V 0.242242 -0.228752 Total kinetic energy from orbitals=-3.714816723013D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.345 0.004 77.618 -24.434 0.010 52.595 This type of calculation cannot be archived. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:56:20 2018.