Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 24088. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\irc_exo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6087 -0.70058 -0.97669 C -1.11355 -1.3548 0.12064 C -1.11383 1.35481 0.12032 C 0.60863 0.70028 -0.9769 H 0.34856 -1.41683 -1.7327 H 0.34832 1.4163 -1.73307 C -0.72261 -0.77028 1.45401 H -1.44128 -1.14201 2.21408 H 0.2688 -1.16003 1.76089 C -0.72273 0.77069 1.4538 H -1.44143 1.1425 2.21382 H 0.26863 1.16067 1.76053 H -0.95449 2.42865 0.02728 H -0.95401 -2.42864 0.02787 C -2.04307 0.70297 -0.68314 H -2.63778 1.24794 -1.40932 C -2.04295 -0.70335 -0.68297 H -2.63756 -1.24861 -1.409 O 1.67782 -1.165 -0.17911 O 1.67769 1.16506 -0.17946 C 2.34176 0.00015 0.37856 H 2.19882 0.00031 1.46677 H 3.38371 0.00016 0.03161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608697 -0.700577 -0.976691 2 6 0 -1.113552 -1.354801 0.120643 3 6 0 -1.113829 1.354805 0.120316 4 6 0 0.608635 0.700279 -0.976902 5 1 0 0.348565 -1.416835 -1.732700 6 1 0 0.348324 1.416301 -1.733068 7 6 0 -0.722611 -0.770280 1.454005 8 1 0 -1.441284 -1.142009 2.214079 9 1 0 0.268801 -1.160030 1.760886 10 6 0 -0.722734 0.770685 1.453803 11 1 0 -1.441430 1.142495 2.213816 12 1 0 0.268633 1.160671 1.760533 13 1 0 -0.954492 2.428645 0.027275 14 1 0 -0.954012 -2.428636 0.027872 15 6 0 -2.043073 0.702974 -0.683145 16 1 0 -2.637775 1.247935 -1.409318 17 6 0 -2.042945 -0.703354 -0.682969 18 1 0 -2.637556 -1.248607 -1.408996 19 8 0 1.677817 -1.164996 -0.179109 20 8 0 1.677687 1.165058 -0.179464 21 6 0 2.341760 0.000149 0.378555 22 1 0 2.198818 0.000310 1.466774 23 1 0 3.383707 0.000157 0.031613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144363 0.000000 3 C 2.897433 2.709606 0.000000 4 C 1.400856 2.897221 2.144568 0.000000 5 H 1.073426 2.361465 3.640639 2.262971 0.000000 6 H 2.262979 3.640375 2.361505 1.073423 2.833136 7 C 2.772278 1.507433 2.539245 3.137526 3.423527 8 H 3.818154 2.129592 3.274928 4.216462 4.342367 9 H 2.796597 2.153888 3.305682 3.327419 3.503920 10 C 3.137614 2.539241 1.507428 2.772332 4.010826 11 H 4.216547 3.274960 2.129587 3.818246 5.032816 12 H 3.327504 3.305643 2.153880 2.796625 4.341958 13 H 3.639167 3.787939 1.089577 2.537516 4.425289 14 H 2.537202 1.089578 3.787943 3.638893 2.412480 15 C 3.014632 2.396773 1.390657 2.667931 3.363791 16 H 3.810964 3.382051 2.161854 3.320555 4.015445 17 C 2.667862 1.390664 2.396777 3.014541 2.707455 18 H 3.320449 2.161865 3.382055 3.810855 3.008322 19 O 1.412388 2.813826 3.772577 2.293224 2.060092 20 O 2.293230 3.772369 2.813971 1.412374 3.293217 21 C 2.308943 3.720429 3.720602 2.308932 3.230800 22 H 2.998374 3.823636 3.823772 2.998365 3.958329 23 H 3.034532 4.697784 4.697954 3.034518 3.785862 6 7 8 9 10 6 H 0.000000 7 C 4.010670 0.000000 8 H 5.032655 1.110129 0.000000 9 H 4.341834 1.108593 1.769209 0.000000 10 C 3.423468 1.540965 2.180076 2.192054 0.000000 11 H 4.342359 2.180074 2.284504 2.903732 1.110129 12 H 3.503847 2.192053 2.903766 2.320701 1.108594 13 H 2.412670 3.510335 4.215287 4.168986 2.199437 14 H 4.424989 2.199442 2.583088 2.471431 3.510331 15 C 2.707389 2.912303 3.487122 3.845625 2.512852 16 H 3.008313 3.992451 4.502491 4.929166 3.477443 17 C 3.363601 2.512851 2.991204 3.394871 2.912309 18 H 4.015251 3.477440 3.816949 4.301501 3.992456 19 O 3.293241 2.930003 3.931497 2.397693 3.489399 20 O 2.060101 3.489296 4.558463 3.340053 2.930036 21 C 3.230824 3.337742 4.357189 2.748457 3.337815 22 H 3.958326 3.021377 3.887634 2.271091 3.021442 23 H 3.785910 4.413459 5.417402 3.746873 4.413524 11 12 13 14 15 11 H 0.000000 12 H 1.769212 0.000000 13 H 2.583070 2.471432 0.000000 14 H 4.215318 4.168945 4.857281 0.000000 15 C 2.991243 3.394854 2.160473 3.390956 0.000000 16 H 3.816996 4.301486 2.508250 4.291590 1.085348 17 C 3.487168 3.845606 3.390958 2.160479 1.406328 18 H 4.502539 4.929145 4.291592 2.508262 2.165396 19 O 4.558542 3.340170 4.459361 2.926799 4.193851 20 O 3.931563 2.397716 2.927074 4.459088 3.783024 21 C 4.357254 2.748551 4.109290 4.109025 4.565953 22 H 3.887681 2.271199 4.232296 4.232086 4.807237 23 H 5.417462 3.746951 4.971674 4.971404 5.518584 16 17 18 19 20 16 H 0.000000 17 C 2.165395 0.000000 18 H 2.496542 1.085347 0.000000 19 O 5.095094 3.782996 4.487990 0.000000 20 O 4.488053 4.193755 5.094983 2.330054 0.000000 21 C 5.435920 4.565894 5.435836 1.452368 1.452374 22 H 5.763775 4.807192 5.763711 2.082861 2.082862 23 H 6.315970 5.518524 6.315883 2.076547 2.076548 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861088 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): 1.9000364 1.0978219 1.0232029 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.150270060991 -1.323898060286 -1.845678355276 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 -2.104308881645 -2.560202249847 0.227982381028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.104832335784 2.560211018176 0.227364440582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.150152897971 1.323336131323 -1.846077087490 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.658691822591 -2.677429520775 -3.274328319273 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 0.658236398593 2.676421616444 -3.275023738490 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 C7 Shell 7 SP 6 bf 19 - 22 -1.365537457528 -1.455617640927 2.747671397024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -2.723632606628 -2.158083646578 4.184003097751 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 0.507959707328 -2.192138401219 3.327592442411 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 -1.365769893843 1.456384189435 2.747289672346 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 H11 Shell 11 S 6 bf 29 - 29 -2.723908506643 2.159003262904 4.183506099778 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 H12 Shell 12 S 6 bf 30 - 30 0.507642233338 2.193350925095 3.326925369086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -1.803729042948 4.589474528714 0.051542431453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.802821974404 -4.589456311754 0.052670597954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -3.860849006411 1.328428943252 -1.290956807872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -4.984672917090 2.358255986355 -2.663224902968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -3.860607121466 -1.329145829757 -1.290624216073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -4.984259067067 -2.359524672892 -2.662616411153 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 O19 Shell 19 SP 6 bf 43 - 46 3.170614064182 -2.201522781195 -0.338466806757 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 O20 Shell 20 SP 6 bf 47 - 50 3.170368399785 2.201641153640 -0.339137659534 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 C21 Shell 21 SP 6 bf 51 - 54 4.425284502028 0.000282173906 0.715365427413 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 H22 Shell 22 S 6 bf 55 - 55 4.155163269142 0.000586419814 2.771801310015 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 6.394278977010 0.000297291715 0.059740063417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3661404813 Hartrees. Integral buffers will 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) = -0.543300620768E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080822 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993091 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823256 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258260 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862202 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857453 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258248 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857454 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870178 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201344 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857868 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201399 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857863 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425850 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425829 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876215 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871850 Mulliken charges: 1 1 C 0.006902 2 C -0.080768 3 C -0.080822 4 C 0.006909 5 H 0.176744 6 H 0.176747 7 C -0.258260 8 H 0.137798 9 H 0.142547 10 C -0.258248 11 H 0.137796 12 H 0.142546 13 H 0.129822 14 H 0.129821 15 C -0.201344 16 H 0.142132 17 C -0.201399 18 H 0.142137 19 O -0.425850 20 O -0.425829 21 C 0.208687 22 H 0.123785 23 H 0.128150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183646 2 C 0.049053 3 C 0.049000 4 C 0.183656 7 C 0.022084 10 C 0.022093 15 C -0.059212 17 C -0.059263 19 O -0.425850 20 O -0.425829 21 C 0.460622 APT charges: 1 1 C 0.006902 2 C -0.080768 3 C -0.080822 4 C 0.006909 5 H 0.176744 6 H 0.176747 7 C -0.258260 8 H 0.137798 9 H 0.142547 10 C -0.258248 11 H 0.137796 12 H 0.142546 13 H 0.129822 14 H 0.129821 15 C -0.201344 16 H 0.142132 17 C -0.201399 18 H 0.142137 19 O -0.425850 20 O -0.425829 21 C 0.208687 22 H 0.123785 23 H 0.128150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183646 2 C 0.049053 3 C 0.049000 4 C 0.183656 7 C 0.022084 10 C 0.022093 15 C -0.059212 17 C -0.059263 19 O -0.425850 20 O -0.425829 21 C 0.460622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= 0.0001 Z= 0.2346 Tot= 0.2442 N-N= 3.833661404813D+02 E-N=-6.904660554367D+02 KE=-3.754911015941D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.516 0.002 83.840 10.165 -0.003 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004648 -0.000002545 0.000005516 2 6 0.000009526 -0.000008151 -0.000001366 3 6 0.000004365 0.000002651 0.000000441 4 6 -0.000001367 0.000009001 -0.000000323 5 1 -0.000000075 0.000000098 -0.000002115 6 1 0.000000691 0.000000350 -0.000000501 7 6 -0.000001061 0.000000602 0.000001199 8 1 0.000000168 0.000000180 -0.000000232 9 1 -0.000000360 0.000000037 0.000000384 10 6 0.000000204 0.000000182 0.000001348 11 1 0.000000413 -0.000000036 0.000000221 12 1 -0.000000179 -0.000000090 0.000000252 13 1 -0.000000386 0.000000475 0.000000082 14 1 -0.000004917 -0.000003290 0.000003380 15 6 -0.000001554 -0.000004180 -0.000003557 16 1 -0.000001066 -0.000000012 0.000000342 17 6 -0.000004308 0.000005741 -0.000005205 18 1 -0.000000460 -0.000000164 0.000000979 19 8 0.000002681 -0.000000662 -0.000000186 20 8 0.000001242 -0.000000800 -0.000000494 21 6 0.000001056 0.000000714 -0.000000047 22 1 -0.000000059 -0.000000087 -0.000000104 23 1 0.000000093 -0.000000014 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009526 RMS 0.000002718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 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 0.622380 -0.693393 -0.986667 2 6 0 -1.130202 -1.358550 0.127135 3 6 0 -1.130477 1.358554 0.126805 4 6 0 0.622315 0.693094 -0.986874 5 1 0 0.332585 -1.423592 -1.718041 6 1 0 0.332344 1.423058 -1.718409 7 6 0 -0.722142 -0.770160 1.453168 8 1 0 -1.439063 -1.141190 2.216260 9 1 0 0.269490 -1.160535 1.757146 10 6 0 -0.722265 0.770565 1.452966 11 1 0 -1.439209 1.141678 2.215996 12 1 0 0.269321 1.161176 1.756793 13 1 0 -0.954932 2.429530 0.028529 14 1 0 -0.954445 -2.429517 0.029122 15 6 0 -2.040929 0.708668 -0.680496 16 1 0 -2.629908 1.245275 -1.417623 17 6 0 -2.040800 -0.709046 -0.680318 18 1 0 -2.629688 -1.245947 -1.417303 19 8 0 1.678019 -1.165343 -0.178496 20 8 0 1.677889 1.165405 -0.178850 21 6 0 2.342763 0.000150 0.379154 22 1 0 2.199144 0.000310 1.467210 23 1 0 3.384673 0.000158 0.032264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.180489 0.000000 3 C 2.919386 2.717104 0.000000 4 C 1.386487 2.919174 2.180687 0.000000 5 H 1.073349 2.355558 3.644769 2.258076 0.000000 6 H 2.258081 3.644505 2.355593 1.073347 2.846650 7 C 2.786832 1.507010 2.541141 3.146821 3.405289 8 H 3.835207 2.122989 3.272579 4.227759 4.324027 9 H 2.805577 2.157611 3.311152 3.330176 3.485700 10 C 3.146912 2.541136 1.507007 2.786883 3.997790 11 H 4.227847 3.272608 2.122986 3.835295 5.019613 12 H 3.330263 3.311113 2.157604 2.805604 4.331224 13 H 3.642964 3.793415 1.089709 2.556162 4.422076 14 H 2.555843 1.089710 3.793417 3.642680 2.391843 15 C 3.025348 2.398975 1.379496 2.680854 3.355086 16 H 3.810713 3.378653 2.155547 3.326770 3.998683 17 C 2.680788 1.379501 2.398980 3.025253 2.687080 18 H 3.326667 2.155557 3.378658 3.810600 2.982795 19 O 1.410763 2.831404 3.788260 2.285120 2.060846 20 O 2.285126 3.788054 2.831546 1.410751 3.298766 21 C 2.303516 3.737789 3.737959 2.303507 3.235133 22 H 2.998154 3.837558 3.837693 2.998144 3.956939 23 H 3.024814 4.715844 4.716011 3.024802 3.795507 6 7 8 9 10 6 H 0.000000 7 C 3.997630 0.000000 8 H 5.019449 1.110832 0.000000 9 H 4.331095 1.108210 1.769268 0.000000 10 C 3.405227 1.540725 2.179731 2.192088 0.000000 11 H 4.324016 2.179728 2.282869 2.903512 1.110832 12 H 3.485626 2.192087 2.903545 2.321710 1.108211 13 H 2.392041 3.510243 4.215519 4.168440 2.198936 14 H 4.421767 2.198941 2.584224 2.468684 3.510237 15 C 2.687013 2.911812 3.489329 3.843703 2.508857 16 H 2.982786 3.992867 4.507598 4.926823 3.479186 17 C 3.354894 2.508856 2.989816 3.388585 2.911818 18 H 3.998485 3.479183 3.825094 4.299960 3.992872 19 O 3.298786 2.929040 3.930857 2.393885 3.488663 20 O 2.060854 3.488560 4.557667 3.337914 2.929072 21 C 3.235154 3.337743 4.356584 2.746728 3.337815 22 H 3.956934 3.021214 3.885955 2.270505 3.021279 23 H 3.795552 4.413422 5.416728 3.745236 4.413487 11 12 13 14 15 11 H 0.000000 12 H 1.769272 0.000000 13 H 2.584202 2.468687 0.000000 14 H 4.215549 4.168396 4.859048 0.000000 15 C 2.989854 3.388568 2.154872 3.395911 0.000000 16 H 3.825138 4.299944 2.509853 4.290028 1.085449 17 C 3.489374 3.843683 3.395915 2.154876 1.417715 18 H 4.507644 4.926802 4.290032 2.509866 2.170263 19 O 4.557746 3.338032 4.460763 2.927646 4.194580 20 O 3.930923 2.393908 2.927929 4.460483 3.780194 21 C 4.356649 2.746822 4.110915 4.110643 4.565261 22 H 3.886003 2.270613 4.233097 4.232881 4.805479 23 H 5.416788 3.745314 4.973333 4.973055 5.517896 16 17 18 19 20 16 H 0.000000 17 C 2.170262 0.000000 18 H 2.491222 1.085448 0.000000 19 O 5.089671 3.780165 4.483022 0.000000 20 O 4.483085 4.194483 5.089559 2.330748 0.000000 21 C 5.431961 4.565201 5.431877 1.453007 1.453013 22 H 5.761245 4.805433 5.761180 2.082946 2.082947 23 H 6.310917 5.517835 6.310829 2.077373 2.077374 21 22 23 21 C 0.000000 22 H 1.097494 0.000000 23 H 1.098139 1.861330 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): 1.8962851 1.0946206 1.0204724 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2034266177 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000114 0.000000 0.000151 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) = -0.643576782932E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 0.009020913 0.002866000 -0.007077899 2 6 -0.010236284 -0.003175386 0.005035115 3 6 -0.010239533 0.003169864 0.005034712 4 6 0.009021586 -0.002861008 -0.007081139 5 1 -0.000746617 -0.000110535 0.000964786 6 1 -0.000745755 0.000110969 0.000966359 7 6 0.000094017 0.000042261 -0.000510729 8 1 0.000173036 0.000070122 0.000183043 9 1 0.000032947 -0.000033802 -0.000282036 10 6 0.000095381 -0.000041319 -0.000510788 11 1 0.000173261 -0.000069867 0.000183423 12 1 0.000033112 0.000033690 -0.000282150 13 1 -0.000151265 0.000059641 0.000152093 14 1 -0.000155438 -0.000062176 0.000155196 15 6 0.000567096 0.002793247 0.001058270 16 1 0.000439077 -0.000171957 -0.000420074 17 6 0.000564872 -0.002791064 0.001057443 18 1 0.000439709 0.000171785 -0.000419550 19 8 0.000374771 -0.000287998 0.000624584 20 8 0.000373399 0.000286658 0.000624598 21 6 0.000790663 0.000000981 0.000483568 22 1 0.000029796 -0.000000106 0.000027768 23 1 0.000051255 -0.000000002 0.000033406 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239533 RMS 0.002912174 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 = 0.000020119 at pt 18 Maximum DWI gradient std dev = 0.028912633 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636601 -0.688120 -0.997523 2 6 0 -1.146582 -1.363240 0.134693 3 6 0 -1.146856 1.363235 0.134362 4 6 0 0.636539 0.687827 -0.997733 5 1 0 0.318318 -1.429237 -1.704419 6 1 0 0.318085 1.428720 -1.704781 7 6 0 -0.722090 -0.770105 1.452497 8 1 0 -1.435600 -1.139927 2.220273 9 1 0 0.270451 -1.160955 1.751891 10 6 0 -0.722211 0.770511 1.452296 11 1 0 -1.435738 1.140422 2.220014 12 1 0 0.270287 1.161593 1.751534 13 1 0 -0.958594 2.431547 0.031776 14 1 0 -0.958169 -2.431556 0.032412 15 6 0 -2.039793 0.713288 -0.678574 16 1 0 -2.622479 1.242701 -1.425806 17 6 0 -2.039664 -0.713666 -0.678395 18 1 0 -2.622261 -1.243376 -1.425483 19 8 0 1.678604 -1.165716 -0.177742 20 8 0 1.678474 1.165779 -0.178096 21 6 0 2.344015 0.000151 0.379886 22 1 0 2.199770 0.000309 1.467773 23 1 0 3.385836 0.000158 0.032910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217530 0.000000 3 C 2.944475 2.726475 0.000000 4 C 1.375947 2.944280 2.217727 0.000000 5 H 1.072502 2.352152 3.650445 2.254469 0.000000 6 H 2.254480 3.650199 2.352187 1.072498 2.857958 7 C 2.802741 1.506191 2.543432 3.158333 3.388661 8 H 3.853875 2.117320 3.271119 4.241463 4.308495 9 H 2.813701 2.159683 3.316126 3.333534 3.467037 10 C 3.158415 2.543435 1.506186 2.802799 3.985780 11 H 4.241544 3.271161 2.117320 3.853968 5.008096 12 H 3.333607 3.316093 2.159676 2.813728 4.319527 13 H 3.651906 3.800833 1.089613 2.577769 4.421598 14 H 2.577523 1.089615 3.800847 3.651691 2.377108 15 C 3.037887 2.402332 1.371362 2.695416 3.347157 16 H 3.812230 3.377033 2.150841 3.333517 3.983110 17 C 2.695346 1.371369 2.402332 3.037800 2.669241 18 H 3.333412 2.150847 3.377034 3.812125 2.959620 19 O 1.409222 2.849264 3.804763 2.279014 2.061689 20 O 2.279013 3.804564 2.849404 1.409209 3.303603 21 C 2.299181 3.755425 3.755590 2.299175 3.238969 22 H 2.999185 3.851550 3.851682 2.999182 3.955536 23 H 3.015595 4.734134 4.734297 3.015584 3.804097 6 7 8 9 10 6 H 0.000000 7 C 3.985624 0.000000 8 H 5.007935 1.111461 0.000000 9 H 4.319406 1.107943 1.769303 0.000000 10 C 3.388597 1.540616 2.179102 2.192190 0.000000 11 H 4.308483 2.179102 2.280349 2.902853 1.111461 12 H 3.466952 2.192189 2.902888 2.322548 1.107944 13 H 2.377225 3.510692 4.215742 4.168383 2.198361 14 H 4.421357 2.198362 2.585147 2.465876 3.510695 15 C 2.669182 2.911746 3.493247 3.841507 2.505974 16 H 2.959620 3.993432 4.514365 4.923857 3.481013 17 C 3.346979 2.505971 2.991466 3.382749 2.911754 18 H 3.982932 3.481006 3.835414 4.297706 3.993437 19 O 3.303627 2.928740 3.930574 2.388808 3.488540 20 O 2.061689 3.488436 4.556962 3.334826 2.928771 21 C 3.238987 3.338381 4.355719 2.744127 3.338451 22 H 3.955526 3.021760 3.883595 2.269698 3.021824 23 H 3.804136 4.414022 5.415773 3.742820 4.414085 11 12 13 14 15 11 H 0.000000 12 H 1.769306 0.000000 13 H 2.585160 2.465866 0.000000 14 H 4.215768 4.168358 4.863103 0.000000 15 C 2.991511 3.382732 2.150814 3.400803 0.000000 16 H 3.835468 4.297693 2.511258 4.289113 1.085429 17 C 3.493299 3.841487 3.400797 2.150820 1.426954 18 H 4.514418 4.923834 4.289108 2.511261 2.173862 19 O 4.557042 3.334941 4.465311 2.932420 4.196184 20 O 3.930634 2.388824 2.932633 4.465089 3.778986 21 C 4.355780 2.744215 4.115834 4.115623 4.565816 22 H 3.883637 2.269803 4.236539 4.236367 4.805106 23 H 5.415829 3.742893 4.978526 4.978314 5.518353 16 17 18 19 20 16 H 0.000000 17 C 2.173860 0.000000 18 H 2.486077 1.085427 0.000000 19 O 5.085022 3.778957 4.478875 0.000000 20 O 4.478939 4.196089 5.084911 2.331494 0.000000 21 C 5.428675 4.565757 5.428591 1.453604 1.453608 22 H 5.759377 4.805060 5.759311 2.083014 2.083015 23 H 6.306474 5.518293 6.306387 2.078047 2.078047 21 22 23 21 C 0.000000 22 H 1.097408 0.000000 23 H 1.098082 1.861608 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): 1.8911349 1.0906983 1.0171133 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9629782379 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000120 0.000000 0.000184 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) = -0.887953179046E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 0.014168471 0.004023713 -0.011226300 2 6 -0.015965750 -0.005025271 0.008030055 3 6 -0.015961250 0.005023229 0.008026098 4 6 0.014166808 -0.004023067 -0.011224554 5 1 -0.001040683 -0.000272214 0.001236481 6 1 -0.001040296 0.000272401 0.001236391 7 6 -0.000123944 0.000017098 -0.000602144 8 1 0.000336731 0.000125646 0.000385380 9 1 0.000076237 -0.000038304 -0.000501966 10 6 -0.000123008 -0.000016967 -0.000602178 11 1 0.000336992 -0.000125482 0.000385310 12 1 0.000076334 0.000038102 -0.000502082 13 1 -0.000411185 0.000190297 0.000338091 14 1 -0.000411609 -0.000190718 0.000338420 15 6 0.000611568 0.003795356 0.001494807 16 1 0.000635928 -0.000238479 -0.000659446 17 6 0.000612075 -0.003795525 0.001496708 18 1 0.000635772 0.000238422 -0.000659502 19 8 0.000948217 -0.000488207 0.001052456 20 8 0.000949123 0.000489501 0.001053831 21 6 0.001361438 0.000000465 0.000797925 22 1 0.000061266 -0.000000015 0.000048504 23 1 0.000100767 0.000000020 0.000057715 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965750 RMS 0.004545369 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 = 0.000016882 at pt 45 Maximum DWI gradient std dev = 0.018707067 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650990 -0.684011 -1.008861 2 6 0 -1.162769 -1.368274 0.142789 3 6 0 -1.163038 1.368268 0.142454 4 6 0 0.650926 0.683719 -1.009069 5 1 0 0.306103 -1.434172 -1.692218 6 1 0 0.305875 1.433656 -1.692582 7 6 0 -0.722356 -0.770105 1.452008 8 1 0 -1.431200 -1.138397 2.225617 9 1 0 0.271609 -1.161300 1.745543 10 6 0 -0.722476 0.770511 1.451807 11 1 0 -1.431337 1.138895 2.225356 12 1 0 0.271446 1.161936 1.745185 13 1 0 -0.964728 2.434333 0.036449 14 1 0 -0.964305 -2.434343 0.037088 15 6 0 -2.039227 0.717029 -0.677066 16 1 0 -2.615300 1.240155 -1.433848 17 6 0 -2.039098 -0.717407 -0.676884 18 1 0 -2.615083 -1.240831 -1.433525 19 8 0 1.679474 -1.166096 -0.176918 20 8 0 1.679345 1.166160 -0.177271 21 6 0 2.345446 0.000151 0.380703 22 1 0 2.200592 0.000309 1.468413 23 1 0 3.387191 0.000158 0.033641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.254825 0.000000 3 C 2.971207 2.736542 0.000000 4 C 1.367730 2.971018 2.255012 0.000000 5 H 1.071758 2.351421 3.657604 2.251901 0.000000 6 H 2.251909 3.657365 2.351454 1.071754 2.867828 7 C 2.819463 1.505266 2.545932 3.171184 3.374148 8 H 3.873478 2.112598 3.270298 4.256590 4.295944 9 H 2.821077 2.160809 3.320666 3.337044 3.448746 10 C 3.171266 2.545935 1.505262 2.819517 3.975361 11 H 4.256670 3.270338 2.112600 3.873566 4.998676 12 H 3.337116 3.320634 2.160802 2.821102 4.307751 13 H 3.664327 3.809245 1.089522 2.601557 4.423645 14 H 2.601317 1.089525 3.809258 3.664114 2.367441 15 C 3.051274 2.405999 1.365076 2.710768 3.340475 16 H 3.814666 3.376319 2.147139 3.340403 3.969052 17 C 2.710701 1.365081 2.406000 3.051185 2.654171 18 H 3.340302 2.147143 3.376320 3.814560 2.938984 19 O 1.407947 2.867304 3.821632 2.274247 2.062558 20 O 2.274245 3.821440 2.867439 1.407936 3.307958 21 C 2.295680 3.773163 3.773322 2.295676 3.242407 22 H 3.001075 3.865553 3.865680 3.001072 3.954291 23 H 3.006941 4.752542 4.752699 3.006932 3.811692 6 7 8 9 10 6 H 0.000000 7 C 3.975207 0.000000 8 H 4.998517 1.112012 0.000000 9 H 4.307630 1.107774 1.769338 0.000000 10 C 3.374085 1.540616 2.178303 2.192346 0.000000 11 H 4.295932 2.178302 2.277292 2.901921 1.112012 12 H 3.448661 2.192345 2.901957 2.323236 1.107775 13 H 2.367559 3.511548 4.215976 4.168706 2.197778 14 H 4.423408 2.197779 2.585948 2.463116 3.511553 15 C 2.654116 2.911816 3.498267 3.838895 2.503756 16 H 2.938988 3.994064 4.522310 4.920341 3.482865 17 C 3.340301 2.503752 2.995211 3.377064 2.911824 18 H 3.968877 3.482858 3.847258 4.294856 3.994070 19 O 3.307979 2.928992 3.930552 2.382847 3.488919 20 O 2.062557 3.488816 4.556352 3.331066 2.929022 21 C 3.242422 3.339520 4.354659 2.740904 3.339590 22 H 3.954280 3.022818 3.880712 2.268725 3.022881 23 H 3.811728 4.415138 5.414606 3.739845 4.415200 11 12 13 14 15 11 H 0.000000 12 H 1.769340 0.000000 13 H 2.585962 2.463107 0.000000 14 H 4.216002 4.168681 4.868677 0.000000 15 C 2.995256 3.377048 2.147739 3.405381 0.000000 16 H 3.847311 4.294842 2.512414 4.288516 1.085467 17 C 3.498318 3.838875 3.405375 2.147745 1.434436 18 H 4.522363 4.920319 4.288511 2.512417 2.176478 19 O 4.556429 3.331180 4.472183 2.940037 4.198219 20 O 3.930610 2.382862 2.940248 4.471964 3.778795 21 C 4.354718 2.740991 4.123227 4.123019 4.567072 22 H 3.880753 2.268829 4.241962 4.241792 4.805500 23 H 5.414660 3.739917 4.986423 4.986214 5.519513 16 17 18 19 20 16 H 0.000000 17 C 2.176476 0.000000 18 H 2.480986 1.085466 0.000000 19 O 5.080846 3.778765 4.475250 0.000000 20 O 4.475314 4.198125 5.080737 2.332256 0.000000 21 C 5.425790 4.567013 5.425707 1.454164 1.454167 22 H 5.757877 4.805454 5.757812 2.083070 2.083071 23 H 6.302460 5.519453 6.302374 2.078649 2.078649 21 22 23 21 C 0.000000 22 H 1.097313 0.000000 23 H 1.098037 1.861878 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): 1.8852428 1.0863044 1.0134065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6734337301 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 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) = -0.120581539356E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 0.016634756 0.003580996 -0.013491564 2 6 -0.018432144 -0.006098316 0.009781504 3 6 -0.018427092 0.006096180 0.009776453 4 6 0.016631861 -0.003581202 -0.013488664 5 1 -0.000994304 -0.000300071 0.001202828 6 1 -0.000993904 0.000300240 0.001202571 7 6 -0.000542196 -0.000043754 -0.000436307 8 1 0.000490176 0.000167864 0.000583349 9 1 0.000110693 -0.000029188 -0.000687396 10 6 -0.000541169 0.000043667 -0.000436776 11 1 0.000490320 -0.000167449 0.000583209 12 1 0.000110778 0.000028937 -0.000687431 13 1 -0.000745041 0.000312253 0.000542762 14 1 -0.000745185 -0.000312270 0.000542964 15 6 0.000178711 0.003602006 0.001363168 16 1 0.000695952 -0.000259637 -0.000747531 17 6 0.000178651 -0.003601999 0.001364733 18 1 0.000695855 0.000259584 -0.000747617 19 8 0.001591553 -0.000574776 0.001312940 20 8 0.001592473 0.000576361 0.001314450 21 6 0.001787552 0.000000588 0.001011372 22 1 0.000091642 -0.000000031 0.000064554 23 1 0.000140059 0.000000019 0.000076428 ------------------------------------------------------------------- Cartesian Forces: Max 0.018432144 RMS 0.005307035 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 = 0.000011144 at pt 45 Maximum DWI gradient std dev = 0.010332559 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # 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 0.665452 -0.680979 -1.020579 2 6 0 -1.178750 -1.373517 0.151281 3 6 0 -1.179014 1.373509 0.150941 4 6 0 0.665385 0.680686 -1.020784 5 1 0 0.296496 -1.438314 -1.682042 6 1 0 0.296272 1.437798 -1.682409 7 6 0 -0.722985 -0.770158 1.451758 8 1 0 -1.425773 -1.136688 2.232349 9 1 0 0.272961 -1.161496 1.738059 10 6 0 -0.723104 0.770564 1.451555 11 1 0 -1.425908 1.137190 2.232087 12 1 0 0.272799 1.162129 1.737701 13 1 0 -0.973752 2.437934 0.042736 14 1 0 -0.973330 -2.437944 0.043376 15 6 0 -2.039161 0.719982 -0.675928 16 1 0 -2.608537 1.237722 -1.441551 17 6 0 -2.039033 -0.720359 -0.675745 18 1 0 -2.608321 -1.238399 -1.441229 19 8 0 1.680666 -1.166468 -0.176052 20 8 0 1.680537 1.166533 -0.176404 21 6 0 2.347065 0.000152 0.381596 22 1 0 2.201623 0.000309 1.469129 23 1 0 3.388770 0.000159 0.034490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292148 0.000000 3 C 2.999238 2.747026 0.000000 4 C 1.361665 2.999053 2.292325 0.000000 5 H 1.071083 2.354065 3.666511 2.250222 0.000000 6 H 2.250229 3.666279 2.354097 1.071079 2.876112 7 C 2.836927 1.504329 2.548606 3.185276 3.362510 8 H 3.893897 2.109018 3.270205 4.273016 4.287149 9 H 2.827548 2.161084 3.324670 3.340486 3.431366 10 C 3.185359 2.548610 1.504326 2.836978 3.967135 11 H 4.273097 3.270243 2.109022 3.893979 4.992024 12 H 3.340559 3.324639 2.161076 2.827570 4.296220 13 H 3.680386 3.818503 1.089423 2.627883 4.428734 14 H 2.627648 1.089425 3.818514 3.680174 2.364062 15 C 3.065356 2.409838 1.360390 2.726727 3.335536 16 H 3.818067 3.376385 2.144296 3.347522 3.957047 17 C 2.726664 1.360394 2.409839 3.065266 2.642496 18 H 3.347425 2.144299 3.376386 3.817959 2.921629 19 O 1.406978 2.885529 3.838773 2.270759 2.063452 20 O 2.270755 3.838587 2.885659 1.406969 3.311758 21 C 2.293002 3.790960 3.791114 2.292999 3.245399 22 H 3.003768 3.879567 3.879692 3.003766 3.953356 23 H 2.998930 4.771044 4.771195 2.998925 3.818094 6 7 8 9 10 6 H 0.000000 7 C 3.966983 0.000000 8 H 4.991869 1.112465 0.000000 9 H 4.296100 1.107711 1.769360 0.000000 10 C 3.362449 1.540722 2.177382 2.192507 0.000000 11 H 4.287138 2.177382 2.273878 2.900721 1.112465 12 H 3.431282 2.192506 2.900756 2.323626 1.107712 13 H 2.364182 3.512845 4.216237 4.169450 2.197207 14 H 4.428499 2.197208 2.586422 2.460591 3.512849 15 C 2.642445 2.912024 3.504503 3.835779 2.502149 16 H 2.921636 3.994762 4.531479 4.916218 3.484704 17 C 3.335366 2.502145 3.001072 3.371404 2.912032 18 H 3.956875 3.484697 3.860563 4.291337 3.994769 19 O 3.311776 2.929909 3.930808 2.376022 3.489887 20 O 2.063451 3.489785 4.555884 3.326584 2.929938 21 C 3.245412 3.341231 4.353389 2.737028 3.341300 22 H 3.953345 3.024443 3.877276 2.267565 3.024505 23 H 3.818128 4.416850 5.413209 3.736289 4.416911 11 12 13 14 15 11 H 0.000000 12 H 1.769363 0.000000 13 H 2.586433 2.460583 0.000000 14 H 4.216263 4.169425 4.875879 0.000000 15 C 3.001115 3.371388 2.145445 3.409677 0.000000 16 H 3.860613 4.291323 2.513194 4.288291 1.085552 17 C 3.504554 3.835759 3.409671 2.145450 1.440341 18 H 4.531531 4.916196 4.288286 2.513197 2.178275 19 O 4.555961 3.326696 4.481687 2.951016 4.200677 20 O 3.930864 2.376035 2.951226 4.481470 3.779562 21 C 4.353447 2.737114 4.133453 4.133246 4.568971 22 H 3.877317 2.267669 4.249661 4.249491 4.806605 23 H 5.413261 3.736359 4.997441 4.997233 5.521348 16 17 18 19 20 16 H 0.000000 17 C 2.178274 0.000000 18 H 2.476121 1.085551 0.000000 19 O 5.077291 3.779532 4.472277 0.000000 20 O 4.472340 4.200584 5.077183 2.333001 0.000000 21 C 5.423416 4.568912 5.423334 1.454668 1.454671 22 H 5.756813 4.806559 5.756748 2.083119 2.083120 23 H 6.299044 5.521288 6.298958 2.079174 2.079174 21 22 23 21 C 0.000000 22 H 1.097216 0.000000 23 H 1.098013 1.862124 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): 1.8786911 1.0814492 1.0093812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3358097445 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 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) = -0.155383251106E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-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 0.017428850 0.002740123 -0.014423660 2 6 -0.019088631 -0.006444743 0.010524141 3 6 -0.019083404 0.006442869 0.010518737 4 6 0.017425453 -0.002740832 -0.014420352 5 1 -0.000773064 -0.000268700 0.001000818 6 1 -0.000772662 0.000268806 0.001000512 7 6 -0.001006312 -0.000106280 -0.000140891 8 1 0.000616906 0.000186242 0.000739881 9 1 0.000131660 -0.000010520 -0.000827547 10 6 -0.001005160 0.000106176 -0.000141691 11 1 0.000617003 -0.000185753 0.000739662 12 1 0.000131733 0.000010231 -0.000827544 13 1 -0.001074799 0.000410352 0.000728313 14 1 -0.001074788 -0.000410317 0.000728456 15 6 -0.000275036 0.002986719 0.001089741 16 1 0.000676231 -0.000252751 -0.000740569 17 6 -0.000275422 -0.002986708 0.001091075 18 1 0.000676160 0.000252714 -0.000740684 19 8 0.002177518 -0.000566920 0.001399086 20 8 0.002178311 0.000568659 0.001400668 21 6 0.002082948 0.000000644 0.001132993 22 1 0.000115660 -0.000000038 0.000074905 23 1 0.000170842 0.000000028 0.000093948 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088631 RMS 0.005550981 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 = 0.000006720 at pt 34 Maximum DWI gradient std dev = 0.007208471 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # 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 0.679902 -0.678779 -1.032527 2 6 0 -1.194548 -1.378771 0.159993 3 6 0 -1.194808 1.378761 0.159649 4 6 0 0.679833 0.678486 -1.032730 5 1 0 0.289701 -1.441673 -1.674154 6 1 0 0.289480 1.441158 -1.674525 7 6 0 -0.723983 -0.770255 1.451771 8 1 0 -1.419363 -1.134947 2.240306 9 1 0 0.274455 -1.161501 1.729509 10 6 0 -0.724101 0.770661 1.451568 11 1 0 -1.419497 1.135455 2.240041 12 1 0 0.274293 1.162132 1.729152 13 1 0 -0.985711 2.442257 0.050613 14 1 0 -0.985289 -2.442267 0.051254 15 6 0 -2.039468 0.722289 -0.675071 16 1 0 -2.602284 1.235447 -1.448758 17 6 0 -2.039339 -0.722666 -0.674887 18 1 0 -2.602069 -1.236124 -1.448437 19 8 0 1.682173 -1.166805 -0.175193 20 8 0 1.682045 1.166871 -0.175543 21 6 0 2.348864 0.000152 0.382550 22 1 0 2.202836 0.000309 1.469906 23 1 0 3.390586 0.000159 0.035499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.329304 0.000000 3 C 3.028084 2.757533 0.000000 4 C 1.357265 3.027903 2.329470 0.000000 5 H 1.070490 2.360307 3.677152 2.249155 0.000000 6 H 2.249160 3.676927 2.360338 1.070487 2.882830 7 C 2.854995 1.503467 2.551377 3.200358 3.354067 8 H 3.914900 2.106584 3.270825 4.290446 4.282287 9 H 2.833065 2.160684 3.328082 3.343629 3.415210 10 C 3.200442 2.551381 1.503465 2.855041 3.961357 11 H 4.290528 3.270861 2.106589 3.914976 4.988374 12 H 3.343702 3.328053 2.160677 2.833084 4.285152 13 H 3.699774 3.828293 1.089327 2.656794 4.436936 14 H 2.656564 1.089328 3.828303 3.699560 2.367239 15 C 3.079893 2.413643 1.356895 2.743070 3.332555 16 H 3.822337 3.376972 2.142078 3.354933 3.947322 17 C 2.743011 1.356898 2.413645 3.079801 2.634375 18 H 3.354839 2.142081 3.376973 3.822227 2.907839 19 O 1.406321 2.903929 3.856040 2.268293 2.064320 20 O 2.268290 3.855861 2.904055 1.406314 3.314960 21 C 2.291032 3.808770 3.808919 2.291030 3.247929 22 H 3.007102 3.893578 3.893699 3.007101 3.952786 23 H 2.991562 4.789613 4.789759 2.991558 3.823255 6 7 8 9 10 6 H 0.000000 7 C 3.961209 0.000000 8 H 4.988222 1.112808 0.000000 9 H 4.285033 1.107741 1.769361 0.000000 10 C 3.354007 1.540916 2.176429 2.192628 0.000000 11 H 4.282276 2.176428 2.270402 2.899331 1.112808 12 H 3.415128 2.192627 2.899366 2.323633 1.107742 13 H 2.367364 3.514538 4.216539 4.170586 2.196667 14 H 4.436703 2.196668 2.586398 2.458425 3.514541 15 C 2.634327 2.912326 3.511877 3.832089 2.501024 16 H 2.907850 3.995488 4.541725 4.911453 3.486472 17 C 3.332388 2.501020 3.008770 3.365612 2.912334 18 H 3.947152 3.486466 3.875030 4.287109 3.995495 19 O 3.314975 2.931526 3.931307 2.368457 3.491458 20 O 2.064319 3.491357 4.555593 3.321423 2.931554 21 C 3.247940 3.343523 4.351924 2.732565 3.343590 22 H 3.952774 3.026609 3.873325 2.266241 3.026671 23 H 3.823285 4.419167 5.411584 3.732211 4.419227 11 12 13 14 15 11 H 0.000000 12 H 1.769363 0.000000 13 H 2.586407 2.458419 0.000000 14 H 4.216565 4.170560 4.884523 0.000000 15 C 3.008812 3.365596 2.143667 3.413686 0.000000 16 H 3.875077 4.287095 2.513525 4.288390 1.085673 17 C 3.511926 3.832070 3.413681 2.143672 1.444955 18 H 4.541777 4.911431 4.288385 2.513529 2.179448 19 O 4.555668 3.321536 4.493765 2.965372 4.203470 20 O 3.931361 2.368470 2.965582 4.493549 3.781116 21 C 4.351980 2.732650 4.146499 4.146293 4.571378 22 H 3.873366 2.266345 4.259617 4.259447 4.808256 23 H 5.411636 3.732281 5.011591 5.011384 5.523754 16 17 18 19 20 16 H 0.000000 17 C 2.179447 0.000000 18 H 2.471571 1.085672 0.000000 19 O 5.074383 3.781086 4.469976 0.000000 20 O 4.470040 4.203379 5.074276 2.333676 0.000000 21 C 5.421578 4.571320 5.421497 1.455109 1.455111 22 H 5.756158 4.808210 5.756093 2.083170 2.083170 23 H 6.296304 5.523695 6.296218 2.079632 2.079631 21 22 23 21 C 0.000000 22 H 1.097118 0.000000 23 H 1.098011 1.862330 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): 1.8716898 1.0761961 1.0051091 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9589298613 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000073 0.000000 0.000200 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) = -0.190739752265E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-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 0.017260961 0.001950613 -0.014475296 2 6 -0.018775974 -0.006275695 0.010589982 3 6 -0.018770959 0.006274048 0.010584696 4 6 0.017257603 -0.001951636 -0.014472010 5 1 -0.000490416 -0.000214946 0.000732960 6 1 -0.000490042 0.000215019 0.000732651 7 6 -0.001435099 -0.000152191 0.000189634 8 1 0.000709541 0.000180922 0.000842190 9 1 0.000138566 0.000012255 -0.000922530 10 6 -0.001433858 0.000152085 0.000188591 11 1 0.000709608 -0.000180382 0.000841920 12 1 0.000138634 -0.000012569 -0.000922502 13 1 -0.001358263 0.000475297 0.000878357 14 1 -0.001358220 -0.000475250 0.000878501 15 6 -0.000615179 0.002323612 0.000824119 16 1 0.000613347 -0.000230487 -0.000680132 17 6 -0.000615793 -0.002323595 0.000825241 18 1 0.000613294 0.000230466 -0.000680255 19 8 0.002651359 -0.000486814 0.001333712 20 8 0.002651932 0.000488591 0.001335328 21 6 0.002273778 0.000000655 0.001183726 22 1 0.000130916 -0.000000040 0.000080031 23 1 0.000194264 0.000000040 0.000111086 ------------------------------------------------------------------- Cartesian Forces: Max 0.018775974 RMS 0.005497577 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005233097 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # 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 0.694295 -0.677193 -1.044568 2 6 0 -1.210190 -1.383879 0.168801 3 6 0 -1.210446 1.383868 0.168452 4 6 0 0.694223 0.676899 -1.044768 5 1 0 0.285718 -1.444307 -1.668636 6 1 0 0.285501 1.443792 -1.669010 7 6 0 -0.725342 -0.770382 1.452054 8 1 0 -1.412070 -1.133323 2.249259 9 1 0 0.276021 -1.161293 1.720000 10 6 0 -0.725459 0.770788 1.451850 11 1 0 -1.412203 1.133836 2.248992 12 1 0 0.275859 1.161920 1.719643 13 1 0 -1.000505 2.447167 0.059999 14 1 0 -1.000082 -2.447176 0.060642 15 6 0 -2.040041 0.724085 -0.674424 16 1 0 -2.596615 1.233362 -1.455359 17 6 0 -2.039913 -0.724462 -0.674239 18 1 0 -2.596400 -1.234039 -1.455040 19 8 0 1.683980 -1.167083 -0.174393 20 8 0 1.683852 1.167151 -0.174742 21 6 0 2.350836 0.000153 0.383549 22 1 0 2.204186 0.000308 1.470728 23 1 0 3.392644 0.000159 0.036702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.366163 0.000000 3 C 3.057356 2.767746 0.000000 4 C 1.354092 3.057178 2.366320 0.000000 5 H 1.069981 2.370141 3.689441 2.248467 0.000000 6 H 2.248470 3.689222 2.370172 1.069980 2.888099 7 C 2.873529 1.502728 2.554164 3.216194 3.348899 8 H 3.936257 2.105193 3.272103 4.308594 4.281250 9 H 2.837630 2.159765 3.330875 3.346309 3.400449 10 C 3.216279 2.554167 1.502727 2.873571 3.958101 11 H 4.308676 3.272138 2.105200 3.936327 4.987742 12 H 3.346384 3.330847 2.159758 2.837647 4.274688 13 H 3.722101 3.838322 1.089239 2.688207 4.448159 14 H 2.687981 1.089240 3.838329 3.721887 2.376853 15 C 3.094701 2.417269 1.354246 2.759634 3.331596 16 H 3.827409 3.377872 2.140300 3.362715 3.939955 17 C 2.759578 1.354248 2.417271 3.094608 2.629745 18 H 3.362624 2.140302 3.377874 3.827298 2.897661 19 O 1.405943 2.922499 3.873319 2.266593 2.065128 20 O 2.266589 3.873145 2.922621 1.405937 3.317561 21 C 2.289639 3.826560 3.826704 2.289638 3.250022 22 H 3.010895 3.907550 3.907668 3.010894 3.952599 23 H 2.984801 4.808232 4.808372 2.984800 3.827225 6 7 8 9 10 6 H 0.000000 7 C 3.957955 0.000000 8 H 4.987595 1.113040 0.000000 9 H 4.274570 1.107851 1.769335 0.000000 10 C 3.348841 1.541171 2.175531 2.192671 0.000000 11 H 4.281239 2.175531 2.267159 2.897853 1.113039 12 H 3.400369 2.192670 2.897885 2.323214 1.107852 13 H 2.376982 3.516554 4.216889 4.172063 2.196166 14 H 4.447926 2.196167 2.585728 2.456706 3.516557 15 C 2.629701 2.912692 3.520261 3.827801 2.500269 16 H 2.897676 3.996211 4.552861 4.906049 3.488132 17 C 3.331433 2.500266 3.017979 3.359576 2.912700 18 H 3.939787 3.488127 3.890323 4.282170 3.996219 19 O 3.317574 2.933860 3.932017 2.360320 3.493624 20 O 2.065128 3.493525 4.555513 3.315674 2.933886 21 C 3.250031 3.346386 4.350299 2.727621 3.346451 22 H 3.952587 3.029265 3.868920 2.264791 3.029326 23 H 3.827253 4.422077 5.409757 3.727708 4.422136 11 12 13 14 15 11 H 0.000000 12 H 1.769337 0.000000 13 H 2.585734 2.456702 0.000000 14 H 4.216914 4.172037 4.894343 0.000000 15 C 3.018018 3.359561 2.142200 3.417415 0.000000 16 H 3.890367 4.282155 2.513404 4.288768 1.085817 17 C 3.520308 3.827782 3.417412 2.142205 1.448547 18 H 4.552912 4.906028 4.288764 2.513409 2.180171 19 O 4.555587 3.315785 4.508237 2.982963 4.206528 20 O 3.932068 2.360332 2.983173 4.508023 3.783301 21 C 4.350354 2.727706 4.162217 4.162012 4.574187 22 H 3.868960 2.264894 4.271688 4.271517 4.810300 23 H 5.409807 3.727778 5.028732 5.028525 5.526647 16 17 18 19 20 16 H 0.000000 17 C 2.180170 0.000000 18 H 2.467401 1.085816 0.000000 19 O 5.072131 3.783271 4.468355 0.000000 20 O 4.468419 4.206438 5.072025 2.334234 0.000000 21 C 5.420301 4.574129 5.420220 1.455485 1.455486 22 H 5.755875 4.810255 5.755811 2.083228 2.083228 23 H 6.294304 5.526589 6.294219 2.080036 2.080035 21 22 23 21 C 0.000000 22 H 1.097024 0.000000 23 H 1.098029 1.862488 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): 1.8644338 1.0706070 1.0006507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5516598562 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225286835021E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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 0.016565498 0.001342986 -0.013965608 2 6 -0.017956942 -0.005787166 0.010245280 3 6 -0.017952331 0.005785748 0.010240373 4 6 0.016562484 -0.001344179 -0.013962591 5 1 -0.000213311 -0.000159514 0.000461483 6 1 -0.000212981 0.000159565 0.000461200 7 6 -0.001791452 -0.000175840 0.000498685 8 1 0.000766411 0.000157825 0.000891583 9 1 0.000132503 0.000034775 -0.000975986 10 6 -0.001790158 0.000175737 0.000497491 11 1 0.000766459 -0.000157259 0.000891289 12 1 0.000132572 -0.000035106 -0.000975947 13 1 -0.001575364 0.000506628 0.000987394 14 1 -0.001575341 -0.000506594 0.000987557 15 6 -0.000829516 0.001751714 0.000605575 16 1 0.000530122 -0.000200777 -0.000594637 17 6 -0.000830264 -0.001751690 0.000606538 18 1 0.000530081 0.000200769 -0.000594750 19 8 0.003004838 -0.000361905 0.001151468 20 8 0.003005168 0.000363637 0.001153099 21 6 0.002383540 0.000000633 0.001182240 22 1 0.000136677 -0.000000039 0.000080644 23 1 0.000211308 0.000000052 0.000127620 ------------------------------------------------------------------- Cartesian Forces: Max 0.017956942 RMS 0.005276877 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939136 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54577 # 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 0.708605 -0.676045 -1.056578 2 6 0 -1.225700 -1.388723 0.177626 3 6 0 -1.225953 1.388711 0.177273 4 6 0 0.708530 0.675749 -1.056776 5 1 0 0.284392 -1.446307 -1.665418 6 1 0 0.284178 1.445792 -1.665794 7 6 0 -0.727048 -0.770525 1.452601 8 1 0 -1.404034 -1.131932 2.258960 9 1 0 0.277575 -1.160870 1.709667 10 6 0 -0.727164 0.770931 1.452396 11 1 0 -1.404167 1.132451 2.258689 12 1 0 0.277415 1.161494 1.709310 13 1 0 -1.017923 2.452507 0.070776 14 1 0 -1.017499 -2.452516 0.071421 15 6 0 -2.040805 0.725485 -0.673938 16 1 0 -2.591581 1.231489 -1.461300 17 6 0 -2.040677 -0.725862 -0.673752 18 1 0 -2.591366 -1.232166 -1.460982 19 8 0 1.686074 -1.167285 -0.173703 20 8 0 1.685946 1.167353 -0.174052 21 6 0 2.352973 0.000153 0.384580 22 1 0 2.205614 0.000308 1.471572 23 1 0 3.394949 0.000160 0.038132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402646 0.000000 3 C 3.086765 2.777434 0.000000 4 C 1.351794 3.086591 2.402793 0.000000 5 H 1.069554 2.383381 3.703239 2.247990 0.000000 6 H 2.247993 3.703027 2.383411 1.069553 2.892099 7 C 2.892405 1.502126 2.556887 3.232579 3.346900 8 H 3.957761 2.104684 3.273954 4.327210 4.283732 9 H 2.841295 2.158449 3.333045 3.348447 3.387140 10 C 3.232665 2.556890 1.502125 2.892442 3.957292 11 H 4.327293 3.273988 2.104690 3.957824 4.989974 12 H 3.348523 3.333019 2.158443 2.841309 4.264910 13 H 3.746953 3.848329 1.089164 2.721926 4.462190 14 H 2.721703 1.089166 3.848335 3.746738 2.392486 15 C 3.109654 2.420626 1.352188 2.776307 3.332604 16 H 3.833238 3.378938 2.138827 3.370938 3.934905 17 C 2.776255 1.352190 2.420628 3.109560 2.628381 18 H 3.370849 2.138829 3.378940 3.833124 2.890957 19 O 1.405784 2.941241 3.890527 2.265432 2.065860 20 O 2.265428 3.890358 2.941357 1.405780 3.319600 21 C 2.288695 3.844309 3.844447 2.288695 3.251733 22 H 3.014968 3.921431 3.921546 3.014967 3.952783 23 H 2.978605 4.826889 4.827024 2.978605 3.830132 6 7 8 9 10 6 H 0.000000 7 C 3.957149 0.000000 8 H 4.989832 1.113167 0.000000 9 H 4.264794 1.108026 1.769285 0.000000 10 C 3.346843 1.541457 2.174762 2.192612 0.000000 11 H 4.283720 2.174762 2.264384 2.896378 1.113166 12 H 3.387063 2.192611 2.896410 2.322364 1.108027 13 H 2.392617 3.518804 4.217278 4.173820 2.195702 14 H 4.461959 2.195703 2.584314 2.455487 3.518806 15 C 2.628339 2.913103 3.529499 3.822930 2.499802 16 H 2.890975 3.996919 4.564687 4.900048 3.489669 17 C 3.332444 2.499799 3.028367 3.353239 2.913111 18 H 3.934738 3.489665 3.906120 4.276555 3.996927 19 O 3.319610 2.936911 3.932921 2.351806 3.496369 20 O 2.065859 3.496272 4.555682 3.309460 2.936935 21 C 3.251740 3.349798 4.348565 2.722335 3.349862 22 H 3.952772 3.032335 3.864131 2.263263 3.032395 23 H 3.830158 4.425555 5.407767 3.722907 4.425613 11 12 13 14 15 11 H 0.000000 12 H 1.769288 0.000000 13 H 2.584317 2.455485 0.000000 14 H 4.217303 4.173793 4.905023 0.000000 15 C 3.028404 3.353224 2.140909 3.420877 0.000000 16 H 3.906159 4.276541 2.512876 4.289389 1.085972 17 C 3.529545 3.822911 3.420874 2.140913 1.451347 18 H 4.564736 4.900027 4.289385 2.512881 2.180586 19 O 4.555756 3.309572 4.524849 3.003533 4.209802 20 O 3.932969 2.351818 3.003742 4.524635 3.786001 21 C 4.348619 2.722418 4.180364 4.180160 4.577318 22 H 3.864172 2.263366 4.285639 4.285467 4.812605 23 H 5.407816 3.722976 5.048614 5.048408 5.529969 16 17 18 19 20 16 H 0.000000 17 C 2.180585 0.000000 18 H 2.463655 1.085971 0.000000 19 O 5.070538 3.785971 4.467414 0.000000 20 O 4.467478 4.209713 5.070432 2.334638 0.000000 21 C 5.419601 4.577262 5.419520 1.455797 1.455799 22 H 5.755921 4.812560 5.755857 2.083297 2.083297 23 H 6.293092 5.529911 6.293007 2.080398 2.080397 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098062 1.862597 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): 1.8570869 1.0647367 0.9960516 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1218446949 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258278830501E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-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 0.015596445 0.000912664 -0.013118413 2 6 -0.016885137 -0.005133108 0.009677732 3 6 -0.016881013 0.005131921 0.009673331 4 6 0.015593922 -0.000913918 -0.013115799 5 1 0.000025265 -0.000111858 0.000220453 6 1 0.000025546 0.000111892 0.000220210 7 6 -0.002064646 -0.000178898 0.000758519 8 1 0.000789878 0.000125146 0.000896657 9 1 0.000115655 0.000054068 -0.000993306 10 6 -0.002063333 0.000178801 0.000757257 11 1 0.000789918 -0.000124578 0.000896360 12 1 0.000115730 -0.000054409 -0.000993267 13 1 -0.001720901 0.000507916 0.001056293 14 1 -0.001720915 -0.000507905 0.001056474 15 6 -0.000947335 0.001299896 0.000432388 16 1 0.000441096 -0.000168608 -0.000502439 17 6 -0.000948150 -0.001299867 0.000433241 18 1 0.000441061 0.000168609 -0.000502531 19 8 0.003254512 -0.000220253 0.000890485 20 8 0.003254599 0.000221874 0.000892112 21 6 0.002431301 0.000000591 0.001143425 22 1 0.000133508 -0.000000038 0.000077693 23 1 0.000222994 0.000000063 0.000143125 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885137 RMS 0.004966997 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090078 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80343 # 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 0.722822 -0.675205 -1.068461 2 6 0 -1.241101 -1.393227 0.186425 3 6 0 -1.241349 1.393214 0.186068 4 6 0 0.722745 0.674908 -1.068656 5 1 0 0.285475 -1.447779 -1.664321 6 1 0 0.285264 1.447264 -1.664699 7 6 0 -0.729085 -0.770671 1.453398 8 1 0 -1.395419 -1.130848 2.269173 9 1 0 0.279031 -1.160247 1.698662 10 6 0 -0.729200 0.771077 1.453192 11 1 0 -1.395551 1.131373 2.268899 12 1 0 0.278872 1.160867 1.698305 13 1 0 -1.037682 2.458111 0.082802 14 1 0 -1.037259 -2.458120 0.083448 15 6 0 -2.041709 0.726579 -0.673580 16 1 0 -2.587201 1.229841 -1.466574 17 6 0 -2.041583 -0.726957 -0.673394 18 1 0 -2.586987 -1.230519 -1.466257 19 8 0 1.688447 -1.167399 -0.173173 20 8 0 1.688319 1.167469 -0.173520 21 6 0 2.355267 0.000154 0.385627 22 1 0 2.207053 0.000307 1.472419 23 1 0 3.397503 0.000161 0.039820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438706 0.000000 3 C 3.116114 2.786442 0.000000 4 C 1.350113 3.115944 2.438845 0.000000 5 H 1.069202 2.399723 3.718383 2.247626 0.000000 6 H 2.247627 3.718177 2.399752 1.069201 2.895042 7 C 2.911515 1.501651 2.559480 3.249349 3.347832 8 H 3.979241 2.104874 3.276271 4.346088 4.289315 9 H 2.844149 2.156836 3.334615 3.350033 3.375258 10 C 3.249435 2.559483 1.501651 2.911548 3.958759 11 H 4.346170 3.276303 2.104880 3.979298 4.994806 12 H 3.350111 3.334590 2.156830 2.844161 4.255858 13 H 3.773916 3.858099 1.089105 2.757675 4.478745 14 H 2.757456 1.089106 3.858103 3.773702 2.413526 15 C 3.124670 2.423667 1.350546 2.793020 3.335444 16 H 3.839784 3.380071 2.137577 3.379650 3.932050 17 C 2.792971 1.350547 2.423669 3.124574 2.629965 18 H 3.379563 2.137578 3.380073 3.839670 2.887467 19 O 1.405784 2.960162 3.907621 2.264634 2.066511 20 O 2.264630 3.907458 2.960274 1.405780 3.321141 21 C 2.288091 3.862002 3.862136 2.288092 3.253128 22 H 3.019161 3.935160 3.935273 3.019159 3.953297 23 H 2.972932 4.845583 4.845714 2.972933 3.832146 6 7 8 9 10 6 H 0.000000 7 C 3.958619 0.000000 8 H 4.994668 1.113202 0.000000 9 H 4.255743 1.108252 1.769217 0.000000 10 C 3.347777 1.541747 2.174165 2.192441 0.000000 11 H 4.289303 2.174164 2.262221 2.894982 1.113201 12 H 3.375183 2.192440 2.895012 2.321114 1.108253 13 H 2.413661 3.521193 4.217680 4.175794 2.195271 14 H 4.478516 2.195272 2.582116 2.454793 3.521194 15 C 2.629925 2.913551 3.539425 3.817523 2.499564 16 H 2.887487 3.997609 4.577008 4.893519 3.491084 17 C 3.335287 2.499561 3.039631 3.346586 2.913558 18 H 3.931885 3.491081 3.922143 4.270329 3.997616 19 O 3.321150 2.940678 3.934033 2.343132 3.499681 20 O 2.066510 3.499584 4.556144 3.302941 2.940700 21 C 3.253134 3.353734 4.346787 2.716863 3.353797 22 H 3.953286 3.035733 3.859033 2.261712 3.035793 23 H 3.832170 4.429573 5.405673 3.717952 4.429628 11 12 13 14 15 11 H 0.000000 12 H 1.769220 0.000000 13 H 2.582116 2.454793 0.000000 14 H 4.217704 4.175767 4.916231 0.000000 15 C 3.039665 3.346571 2.139717 3.424080 0.000000 16 H 3.922178 4.270315 2.512015 4.290215 1.086127 17 C 3.539468 3.817505 3.424078 2.139720 1.453536 18 H 4.577056 4.893498 4.290212 2.512020 2.180802 19 O 4.556217 3.303052 4.543306 3.026762 4.213268 20 O 3.934078 2.343142 3.026968 4.543094 3.789136 21 C 4.346839 2.716946 4.200638 4.200435 4.580722 22 H 3.859074 2.261815 4.301179 4.301008 4.815056 23 H 5.405720 3.718020 5.070920 5.070716 5.533683 16 17 18 19 20 16 H 0.000000 17 C 2.180801 0.000000 18 H 2.460360 1.086127 0.000000 19 O 5.069597 3.789107 4.467145 0.000000 20 O 4.467208 4.213180 5.069492 2.334868 0.000000 21 C 5.419481 4.580667 5.419401 1.456052 1.456053 22 H 5.756241 4.815012 5.756177 2.083378 2.083379 23 H 6.292696 5.533627 6.292611 2.080730 2.080729 21 22 23 21 C 0.000000 22 H 1.096852 0.000000 23 H 1.098106 1.862662 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): 1.8497756 1.0586293 0.9913431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6758047198 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289325136404E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014499902 0.000619103 -0.012088767 2 6 -0.015704089 -0.004420527 0.009006432 3 6 -0.015700458 0.004419557 0.009002575 4 6 0.014497902 -0.000620332 -0.012086604 5 1 0.000213492 -0.000074959 0.000024883 6 1 0.000213726 0.000074979 0.000024682 7 6 -0.002258435 -0.000166661 0.000960183 8 1 0.000784599 0.000090421 0.000868544 9 1 0.000090727 0.000068494 -0.000980639 10 6 -0.002257139 0.000166571 0.000958918 11 1 0.000784641 -0.000089871 0.000868261 12 1 0.000090809 -0.000068839 -0.000980608 13 1 -0.001798742 0.000484831 0.001088963 14 1 -0.001798795 -0.000484840 0.001089154 15 6 -0.001001703 0.000957426 0.000295544 16 1 0.000355523 -0.000137122 -0.000414523 17 6 -0.001002522 -0.000957393 0.000296314 18 1 0.000355490 0.000137127 -0.000414588 19 8 0.003425132 -0.000085147 0.000585828 20 8 0.003424997 0.000086612 0.000587424 21 6 0.002431909 0.000000535 0.001078729 22 1 0.000122804 -0.000000035 0.000072029 23 1 0.000230229 0.000000071 0.000157266 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704089 RMS 0.004615653 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567001 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # 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 0.736941 -0.674582 -1.080141 2 6 0 -1.256413 -1.397345 0.195181 3 6 0 -1.256658 1.397331 0.194820 4 6 0 0.736863 0.674285 -1.080334 5 1 0 0.288678 -1.448831 -1.665101 6 1 0 0.288470 1.448316 -1.665481 7 6 0 -0.731435 -0.770807 1.454427 8 1 0 -1.386395 -1.130095 2.279694 9 1 0 0.280300 -1.159452 1.687145 10 6 0 -0.731548 0.771213 1.454219 11 1 0 -1.386527 1.130626 2.279417 12 1 0 0.280142 1.160068 1.686788 13 1 0 -1.059465 2.463816 0.095917 14 1 0 -1.059043 -2.463825 0.096565 15 6 0 -2.042726 0.727439 -0.673331 16 1 0 -2.583464 1.228422 -1.471211 17 6 0 -2.042600 -0.727816 -0.673144 18 1 0 -2.583250 -1.229100 -1.470895 19 8 0 1.691103 -1.167427 -0.172842 20 8 0 1.690975 1.167498 -0.173188 21 6 0 2.357715 0.000154 0.386679 22 1 0 2.208434 0.000307 1.473247 23 1 0 3.400310 0.000162 0.041794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474326 0.000000 3 C 3.145280 2.794675 0.000000 4 C 1.348867 3.145113 2.474457 0.000000 5 H 1.068915 2.418801 3.734703 2.247319 0.000000 6 H 2.247320 3.734503 2.418830 1.068915 2.897148 7 C 2.930771 1.501283 2.561892 3.266374 3.351387 8 H 4.000568 2.105592 3.278935 4.365066 4.297542 9 H 2.846312 2.155003 3.335628 3.351116 3.364723 10 C 3.266461 2.561895 1.501283 2.930800 3.962274 11 H 4.365149 3.278964 2.105597 4.000619 5.001912 12 H 3.351195 3.335604 2.154998 2.846321 4.247539 13 H 3.802595 3.867454 1.089062 2.795135 4.497497 14 H 2.794921 1.089063 3.867457 3.802381 2.439268 15 C 3.139698 2.426377 1.349201 2.809731 3.339940 16 H 3.847006 3.381210 2.136494 3.388868 3.931218 17 C 2.809685 1.349202 2.426379 3.139603 2.634140 18 H 3.388783 2.136495 3.381212 3.846890 2.886861 19 O 1.405884 2.979287 3.924596 2.264071 2.067080 20 O 2.264068 3.924437 2.979394 1.405881 3.322261 21 C 2.287736 3.879638 3.879768 2.287737 3.254270 22 H 3.023335 3.948677 3.948786 3.023333 3.954073 23 H 2.967752 4.864321 4.864447 2.967754 3.833448 6 7 8 9 10 6 H 0.000000 7 C 3.962138 0.000000 8 H 5.001778 1.113161 0.000000 9 H 4.247426 1.108518 1.769138 0.000000 10 C 3.351333 1.542020 2.173753 2.192159 0.000000 11 H 4.297529 2.173753 2.260721 2.893710 1.113160 12 H 3.364650 2.192158 2.893739 2.319520 1.108519 13 H 2.439403 3.523626 4.218052 4.177924 2.194862 14 H 4.497271 2.194863 2.579156 2.454622 3.523627 15 C 2.634103 2.914031 3.549868 3.811647 2.499515 16 H 2.886884 3.998286 4.589648 4.886543 3.492388 17 C 3.339786 2.499512 3.051506 3.339632 2.914039 18 H 3.931055 3.492386 3.938170 4.263565 3.998293 19 O 3.322268 2.945166 3.935394 2.334519 3.503555 20 O 2.067079 3.503459 4.556948 3.296292 2.945185 21 C 3.254275 3.358171 4.345035 2.711374 3.358232 22 H 3.954062 3.039375 3.853695 2.260198 3.039434 23 H 3.833470 4.434100 5.403538 3.712997 4.434154 11 12 13 14 15 11 H 0.000000 12 H 1.769141 0.000000 13 H 2.579154 2.454624 0.000000 14 H 4.218076 4.177897 4.927640 0.000000 15 C 3.051537 3.339617 2.138586 3.427030 0.000000 16 H 3.938202 4.263552 2.510908 4.291209 1.086276 17 C 3.549909 3.811629 3.427028 2.138589 1.455255 18 H 4.589694 4.886522 4.291206 2.510913 2.180899 19 O 4.557020 3.296403 4.563308 3.052299 4.216928 20 O 3.935435 2.334527 3.052503 4.563099 3.792666 21 C 4.345086 2.711456 4.222711 4.222510 4.584369 22 H 3.853736 2.260300 4.317995 4.317824 4.817559 23 H 5.403584 3.713064 5.095303 5.095101 5.537777 16 17 18 19 20 16 H 0.000000 17 C 2.180898 0.000000 18 H 2.457522 1.086275 0.000000 19 O 5.069298 3.792637 4.467531 0.000000 20 O 4.467595 4.216842 5.069193 2.334925 0.000000 21 C 5.419930 4.584314 5.419851 1.456256 1.456257 22 H 5.756769 4.817515 5.756705 2.083469 2.083470 23 H 6.293120 5.537721 6.293036 2.081039 2.081038 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098158 1.862693 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): 1.8425919 1.0523183 0.9865429 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2182920939 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000060 0.000000 0.000182 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) = -0.318242583178E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013359782 0.000421798 -0.010981663 2 6 -0.014496614 -0.003717607 0.008301220 3 6 -0.014493460 0.003716827 0.008297908 4 6 0.013358259 -0.000422948 -0.010979958 5 1 0.000351359 -0.000048421 -0.000122313 6 1 0.000351556 0.000048426 -0.000122477 7 6 -0.002383872 -0.000145207 0.001105392 8 1 0.000756227 0.000058989 0.000818031 9 1 0.000060536 0.000077513 -0.000944380 10 6 -0.002382617 0.000145120 0.001104170 11 1 0.000756278 -0.000058468 0.000817770 12 1 0.000060623 -0.000077854 -0.000944363 13 1 -0.001817639 0.000443793 0.001090555 14 1 -0.001817728 -0.000443812 0.001090752 15 6 -0.001018501 0.000703444 0.000188462 16 1 0.000278943 -0.000108302 -0.000336543 17 6 -0.001019288 -0.000703409 0.000189184 18 1 0.000278907 0.000108306 -0.000336584 19 8 0.003540151 0.000027818 0.000265965 20 8 0.003539844 -0.000026533 0.000267528 21 6 0.002397036 0.000000485 0.000997066 22 1 0.000106409 -0.000000033 0.000064426 23 1 0.000233809 0.000000076 0.000169850 ------------------------------------------------------------------- Cartesian Forces: Max 0.014496614 RMS 0.004251921 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305710 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31880 # 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 0.750962 -0.674115 -1.091563 2 6 0 -1.271657 -1.401054 0.203887 3 6 0 -1.271899 1.401039 0.203523 4 6 0 0.750882 0.673816 -1.091754 5 1 0 0.293707 -1.449564 -1.667485 6 1 0 0.293502 1.449048 -1.667868 7 6 0 -0.734087 -0.770927 1.455669 8 1 0 -1.377135 -1.129658 2.290358 9 1 0 0.281298 -1.158524 1.675275 10 6 0 -0.734199 0.771332 1.455461 11 1 0 -1.377266 1.130196 2.290077 12 1 0 0.281140 1.159135 1.674919 13 1 0 -1.082945 2.469468 0.109955 14 1 0 -1.082525 -2.469477 0.110607 15 6 0 -2.043841 0.728117 -0.673174 16 1 0 -2.580331 1.227227 -1.475271 17 6 0 -2.043716 -0.728494 -0.672986 18 1 0 -2.580118 -1.227904 -1.474955 19 8 0 1.694055 -1.167376 -0.172746 20 8 0 1.693927 1.167448 -0.173091 21 6 0 2.360311 0.000155 0.387723 22 1 0 2.209688 0.000306 1.474034 23 1 0 3.403375 0.000163 0.044083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509505 0.000000 3 C 3.174189 2.802093 0.000000 4 C 1.347931 3.174025 2.509629 0.000000 5 H 1.068686 2.440236 3.752030 2.247046 0.000000 6 H 2.247047 3.751835 2.440264 1.068686 2.898612 7 C 2.950107 1.501000 2.564087 3.283562 3.357232 8 H 4.021654 2.106689 3.281826 4.384023 4.307966 9 H 2.847917 2.153015 3.336141 3.351780 3.355430 10 C 3.283649 2.564090 1.500999 2.950132 3.967589 11 H 4.384105 3.281854 2.106695 4.021701 5.010949 12 H 3.351859 3.336117 2.153010 2.847924 4.239945 13 H 3.832620 3.876258 1.089036 2.833972 4.518105 14 H 2.833763 1.089036 3.876260 3.832407 2.468977 15 C 3.154714 2.428759 1.348079 2.826417 3.345904 16 H 3.854847 3.382316 2.135546 3.398578 3.932207 17 C 2.826373 1.348080 2.428761 3.154618 2.640552 18 H 3.398494 2.135547 3.382317 3.854730 2.888783 19 O 1.406042 2.998651 3.941474 2.263656 2.067571 20 O 2.263653 3.941320 2.998754 1.406040 3.323038 21 C 2.287559 3.897226 3.897352 2.287560 3.255213 22 H 3.027377 3.961925 3.962032 3.027375 3.955029 23 H 2.963045 4.883120 4.883243 2.963048 3.834215 6 7 8 9 10 6 H 0.000000 7 C 3.967456 0.000000 8 H 5.010819 1.113061 0.000000 9 H 4.239833 1.108812 1.769056 0.000000 10 C 3.357178 1.542259 2.173519 2.191779 0.000000 11 H 4.307952 2.173519 2.259854 2.892586 1.113060 12 H 3.355358 2.191779 2.892614 2.317659 1.108813 13 H 2.469113 3.526018 4.218342 4.180157 2.194464 14 H 4.517882 2.194465 2.575505 2.454954 3.526019 15 C 2.640516 2.914543 3.560666 3.805377 2.499623 16 H 2.888808 3.998956 4.602450 4.879208 3.493599 17 C 3.345753 2.499621 3.063767 3.332409 2.914550 18 H 3.932045 3.493597 3.954036 4.256344 3.998962 19 O 3.323043 2.950387 3.937069 2.326187 3.508001 20 O 2.067570 3.507907 4.558146 3.289700 2.950404 21 C 3.255218 3.363090 4.343386 2.706035 3.363149 22 H 3.955019 3.043181 3.848182 2.258777 3.043238 23 H 3.834235 4.439115 5.401437 3.708195 4.439167 11 12 13 14 15 11 H 0.000000 12 H 1.769059 0.000000 13 H 2.575500 2.454957 0.000000 14 H 4.218366 4.180129 4.938945 0.000000 15 C 3.063796 3.332395 2.137502 3.429730 0.000000 16 H 3.954064 4.256331 2.509635 4.292325 1.086413 17 C 3.560706 3.805359 3.429728 2.137505 1.456610 18 H 4.602494 4.879186 4.292322 2.509640 2.180932 19 O 4.558218 3.289810 4.584571 3.079797 4.220804 20 O 3.937107 2.326193 3.079998 4.584364 3.796577 21 C 4.343435 2.706115 4.246254 4.246056 4.588244 22 H 3.848223 2.258879 4.335771 4.335600 4.820033 23 H 5.401481 3.708260 5.121414 5.121215 5.542250 16 17 18 19 20 16 H 0.000000 17 C 2.180931 0.000000 18 H 2.455131 1.086412 0.000000 19 O 5.069623 3.796550 4.468553 0.000000 20 O 4.468616 4.220718 5.069519 2.334825 0.000000 21 C 5.420922 4.588189 5.420842 1.456417 1.456418 22 H 5.757432 4.819989 5.757367 2.083566 2.083567 23 H 6.294351 5.542195 6.294268 2.081330 2.081329 21 22 23 21 C 0.000000 22 H 1.096705 0.000000 23 H 1.098213 1.862700 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): 1.8355990 1.0458270 0.9816584 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 379.7526499840 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344971744836E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012224581 0.000289515 -0.009865818 2 6 -0.013309724 -0.003063980 0.007600153 3 6 -0.013307009 0.003063368 0.007597336 4 6 0.012223477 -0.000290554 -0.009864534 5 1 0.000444643 -0.000030360 -0.000225123 6 1 0.000444808 0.000030355 -0.000225259 7 6 -0.002454805 -0.000119993 0.001200994 8 1 0.000710518 0.000033656 0.000754155 9 1 0.000027688 0.000081427 -0.000890734 10 6 -0.002453609 0.000119914 0.001199851 11 1 0.000710580 -0.000033174 0.000753924 12 1 0.000027780 -0.000081760 -0.000890734 13 1 -0.001788427 0.000391176 0.001066628 14 1 -0.001788545 -0.000391205 0.001066822 15 6 -0.001015422 0.000517379 0.000108004 16 1 0.000214005 -0.000083234 -0.000270720 17 6 -0.001016168 -0.000517346 0.000108680 18 1 0.000213965 0.000083236 -0.000270737 19 8 0.003617657 0.000111005 -0.000048152 20 8 0.003617213 -0.000109909 -0.000046641 21 6 0.002336111 0.000000435 0.000905549 22 1 0.000086268 -0.000000030 0.000055574 23 1 0.000234417 0.000000078 0.000180783 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309724 RMS 0.003893103 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253060 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57650 # 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 0.764883 -0.673758 -1.102687 2 6 0 -1.286855 -1.404350 0.212547 3 6 0 -1.287093 1.404334 0.212180 4 6 0 0.764802 0.673458 -1.102878 5 1 0 0.300288 -1.450059 -1.671205 6 1 0 0.300084 1.449543 -1.671589 7 6 0 -0.737035 -0.771024 1.457110 8 1 0 -1.367804 -1.129499 2.301034 9 1 0 0.281946 -1.157501 1.663204 10 6 0 -0.737146 0.771430 1.456900 11 1 0 -1.367934 1.130043 2.300750 12 1 0 0.281789 1.158108 1.662847 13 1 0 -1.107804 2.474934 0.124749 14 1 0 -1.107385 -2.474944 0.125403 15 6 0 -2.045052 0.728653 -0.673092 16 1 0 -2.577744 1.226241 -1.478824 17 6 0 -2.044928 -0.729030 -0.672904 18 1 0 -2.577531 -1.226919 -1.478509 19 8 0 1.697326 -1.167260 -0.172915 20 8 0 1.697198 1.167333 -0.173259 21 6 0 2.363053 0.000155 0.388747 22 1 0 2.210751 0.000306 1.474762 23 1 0 3.406704 0.000164 0.046718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544255 0.000000 3 C 3.202804 2.808684 0.000000 4 C 1.347216 3.202643 2.544373 0.000000 5 H 1.068505 2.463663 3.770210 2.246796 0.000000 6 H 2.246797 3.770020 2.463689 1.068505 2.899602 7 C 2.969475 1.500779 2.566047 3.300845 3.365038 8 H 4.042447 2.108050 3.284834 4.402871 4.320182 9 H 2.849103 2.150924 3.336218 3.352129 3.347269 10 C 3.300931 2.566050 1.500779 2.969496 3.974459 11 H 4.402953 3.284861 2.108054 4.042488 5.021585 12 H 3.352207 3.336196 2.150920 2.849109 4.233058 13 H 3.863654 3.884407 1.089024 2.873854 4.540236 14 H 2.873650 1.089025 3.884408 3.863443 2.501946 15 C 3.169707 2.430827 1.347128 2.843069 3.353152 16 H 3.863241 3.383363 2.134712 3.408741 3.934801 17 C 2.843028 1.347129 2.430829 3.169611 2.648872 18 H 3.408660 2.134713 3.383364 3.863123 2.892882 19 O 1.406226 3.018299 3.958303 2.263333 2.067986 20 O 2.263330 3.958152 3.018398 1.406224 3.323543 21 C 2.287506 3.914781 3.914903 2.287507 3.255999 22 H 3.031195 3.974858 3.974963 3.031193 3.956077 23 H 2.958804 4.902005 4.902123 2.958808 3.834609 6 7 8 9 10 6 H 0.000000 7 C 3.974330 0.000000 8 H 5.021459 1.112916 0.000000 9 H 4.232948 1.109126 1.768979 0.000000 10 C 3.364986 1.542455 2.173436 2.191320 0.000000 11 H 4.320167 2.173435 2.259542 2.891613 1.112915 12 H 3.347198 2.191320 2.891640 2.315609 1.109127 13 H 2.502080 3.528300 4.218502 4.182444 2.194070 14 H 4.540016 2.194070 2.571267 2.455754 3.528300 15 C 2.648838 2.915082 3.571669 3.798786 2.499863 16 H 2.892908 3.999624 4.615279 4.871591 3.494729 17 C 3.353004 2.499861 3.076228 3.324956 2.915088 18 H 3.934641 3.494727 3.969619 4.248739 3.999630 19 O 3.323548 2.956366 3.939147 2.318347 3.513043 20 O 2.067985 3.512951 4.559802 3.283350 2.956380 21 C 3.256002 3.368481 4.341919 2.701003 3.368538 22 H 3.956067 3.047082 3.842557 2.257503 3.047138 23 H 3.834627 4.444605 5.399445 3.703691 4.444655 11 12 13 14 15 11 H 0.000000 12 H 1.768982 0.000000 13 H 2.571261 2.455759 0.000000 14 H 4.218525 4.182416 4.949878 0.000000 15 C 3.076254 3.324942 2.136465 3.432178 0.000000 16 H 3.969644 4.248726 2.508267 4.293515 1.086535 17 C 3.571707 3.798768 3.432177 2.136468 1.457683 18 H 4.615321 4.871569 4.293512 2.508272 2.180938 19 O 4.559874 3.283459 4.606837 3.108929 4.224933 20 O 3.939181 2.318351 3.109126 4.606632 3.800882 21 C 4.341966 2.701082 4.270957 4.270762 4.592342 22 H 3.842597 2.257604 4.354209 4.354040 4.822409 23 H 5.399487 3.703755 5.148919 5.148723 5.547114 16 17 18 19 20 16 H 0.000000 17 C 2.180937 0.000000 18 H 2.453160 1.086535 0.000000 19 O 5.070550 3.800856 4.470184 0.000000 20 O 4.470246 4.224848 5.070446 2.334593 0.000000 21 C 5.422415 4.592289 5.422336 1.456543 1.456543 22 H 5.758149 4.822366 5.758085 2.083665 2.083666 23 H 6.296361 5.547060 6.296278 2.081608 2.081607 21 22 23 21 C 0.000000 22 H 1.096642 0.000000 23 H 1.098268 1.862690 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): 1.8288376 1.0391708 0.9766888 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 379.2810488599 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000084 0.000000 0.000175 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) = -0.369528579349E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011122676 0.000200327 -0.008784238 2 6 -0.012168546 -0.002479938 0.006922229 3 6 -0.012166214 0.002479466 0.006919860 4 6 0.011121912 -0.000201235 -0.008783315 5 1 0.000501220 -0.000018560 -0.000290748 6 1 0.000501361 0.000018547 -0.000290863 7 6 -0.002485027 -0.000095120 0.001255575 8 1 0.000652776 0.000015125 0.000683823 9 1 -0.000005579 0.000081107 -0.000825331 10 6 -0.002483903 0.000095049 0.001254526 11 1 0.000652852 -0.000014684 0.000683622 12 1 -0.000005484 -0.000081428 -0.000825348 13 1 -0.001722169 0.000332722 0.001022665 14 1 -0.001722306 -0.000332754 0.001022848 15 6 -0.001003782 0.000382027 0.000052693 16 1 0.000161233 -0.000062358 -0.000216990 17 6 -0.001004472 -0.000382000 0.000053326 18 1 0.000161189 0.000062359 -0.000216987 19 8 0.003669542 0.000163297 -0.000342387 20 8 0.003669000 -0.000162387 -0.000340955 21 6 0.002256900 0.000000388 0.000809921 22 1 0.000064194 -0.000000029 0.000046051 23 1 0.000232626 0.000000080 0.000190024 ------------------------------------------------------------------- Cartesian Forces: Max 0.012168546 RMS 0.003549063 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352857 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83420 # 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 0.778702 -0.673482 -1.113488 2 6 0 -1.302024 -1.407242 0.221163 3 6 0 -1.302260 1.407226 0.220793 4 6 0 0.778620 0.673181 -1.113677 5 1 0 0.308173 -1.450382 -1.676012 6 1 0 0.307972 1.449866 -1.676397 7 6 0 -0.740283 -0.771099 1.458734 8 1 0 -1.358559 -1.129565 2.311627 9 1 0 0.282174 -1.156422 1.651068 10 6 0 -0.740393 0.771505 1.458523 11 1 0 -1.358687 1.130116 2.311340 12 1 0 0.282019 1.157024 1.650711 13 1 0 -1.133741 2.480105 0.140129 14 1 0 -1.133324 -2.480115 0.140786 15 6 0 -2.046367 0.729078 -0.673067 16 1 0 -2.575634 1.225446 -1.481949 17 6 0 -2.046244 -0.729456 -0.672878 18 1 0 -2.575422 -1.226124 -1.481633 19 8 0 1.700947 -1.167096 -0.173375 20 8 0 1.700817 1.167169 -0.173717 21 6 0 2.365942 0.000156 0.389744 22 1 0 2.211567 0.000306 1.475412 23 1 0 3.410307 0.000165 0.049730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578588 0.000000 3 C 3.231107 2.814467 0.000000 4 C 1.346664 3.230950 2.578700 0.000000 5 H 1.068365 2.488748 3.789100 2.246567 0.000000 6 H 2.246567 3.788916 2.488774 1.068365 2.900248 7 C 2.988841 1.500605 2.567765 3.318179 3.374510 8 H 4.062918 2.109583 3.287866 4.421553 4.333841 9 H 2.850007 2.148772 3.335927 3.352272 3.340142 10 C 3.318264 2.567767 1.500604 2.988859 3.982660 11 H 4.421634 3.287892 2.109587 4.062956 5.033524 12 H 3.352349 3.335905 2.148769 2.850010 4.226859 13 H 3.895396 3.891831 1.089025 2.914469 4.563574 14 H 2.914270 1.089026 3.891832 3.895187 2.537522 15 C 3.184677 2.432603 1.346315 2.859688 3.361518 16 H 3.872114 3.384334 2.133976 3.419305 3.938789 17 C 2.859649 1.346316 2.432605 3.184581 2.658814 18 H 3.419224 2.133977 3.384335 3.871996 2.898827 19 O 1.406414 3.038283 3.975141 2.263067 2.068329 20 O 2.263065 3.974994 3.038378 1.406412 3.323841 21 C 2.287537 3.932323 3.932442 2.287538 3.256658 22 H 3.034715 3.987437 3.987540 3.034712 3.957130 23 H 2.955033 4.921001 4.921115 2.955037 3.834776 6 7 8 9 10 6 H 0.000000 7 C 3.982534 0.000000 8 H 5.033401 1.112739 0.000000 9 H 4.226752 1.109452 1.768915 0.000000 10 C 3.374458 1.542604 2.173472 2.190803 0.000000 11 H 4.333825 2.173472 2.259681 2.890786 1.112738 12 H 3.340072 2.190803 2.890812 2.313447 1.109453 13 H 2.537655 3.530419 4.218491 4.184744 2.193673 14 H 4.563358 2.193674 2.566567 2.456980 3.530419 15 C 2.658781 2.915641 3.582741 3.791941 2.500209 16 H 2.898855 4.000290 4.628019 4.863760 3.495790 17 C 3.361373 2.500208 3.088732 3.317311 2.915647 18 H 3.938631 3.495789 3.984834 4.240817 4.000296 19 O 3.323845 2.963140 3.941728 2.311195 3.518721 20 O 2.068329 3.518629 4.561984 3.277418 2.963151 21 C 3.256661 3.374346 4.340715 2.696424 3.374401 22 H 3.957120 3.051026 3.836881 2.256420 3.051081 23 H 3.834793 4.450567 5.397643 3.699621 4.450615 11 12 13 14 15 11 H 0.000000 12 H 1.768918 0.000000 13 H 2.566559 2.456985 0.000000 14 H 4.218514 4.184716 4.960220 0.000000 15 C 3.088756 3.317298 2.135478 3.434374 0.000000 16 H 3.984857 4.240804 2.506863 4.294730 1.086643 17 C 3.582777 3.791923 3.434374 2.135481 1.458534 18 H 4.628061 4.863737 4.294728 2.506867 2.180938 19 O 4.562055 3.277526 4.629882 3.139396 4.229365 20 O 3.941757 2.311197 3.139589 4.629681 3.805610 21 C 4.340761 2.696501 4.296538 4.296346 4.596670 22 H 3.836921 2.256520 4.373039 4.372872 4.824632 23 H 5.397683 3.699683 5.177514 5.177322 5.552391 16 17 18 19 20 16 H 0.000000 17 C 2.180938 0.000000 18 H 2.451570 1.086643 0.000000 19 O 5.072057 3.805584 4.472399 0.000000 20 O 4.472461 4.229281 5.071954 2.334264 0.000000 21 C 5.424366 4.596617 5.424288 1.456639 1.456640 22 H 5.758841 4.824589 5.758777 2.083761 2.083762 23 H 6.299115 5.552338 6.299033 2.081871 2.081870 21 22 23 21 C 0.000000 22 H 1.096589 0.000000 23 H 1.098320 1.862672 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): 1.8223327 1.0323585 0.9716270 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 378.8047401603 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 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) = -0.391975931396E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010070773 0.000139640 -0.007762456 2 6 -0.011084908 -0.001973311 0.006275845 3 6 -0.011082909 0.001972951 0.006273868 4 6 0.010070276 -0.000140416 -0.007761825 5 1 0.000529058 -0.000011040 -0.000327143 6 1 0.000529179 0.000011023 -0.000327243 7 6 -0.002486518 -0.000073166 0.001277527 8 1 0.000587561 0.000002739 0.000611925 9 1 -0.000037496 0.000077713 -0.000752955 10 6 -0.002485470 0.000073103 0.001276579 11 1 0.000587649 -0.000002341 0.000611753 12 1 -0.000037401 -0.000078018 -0.000752987 13 1 -0.001629080 0.000273161 0.000963794 14 1 -0.001629229 -0.000273192 0.000963963 15 6 -0.000990417 0.000283948 0.000021303 16 1 0.000119677 -0.000045628 -0.000174018 17 6 -0.000991053 -0.000283928 0.000021895 18 1 0.000119628 0.000045625 -0.000174000 19 8 0.003702445 0.000187950 -0.000607860 20 8 0.003701841 -0.000187211 -0.000606523 21 6 0.002165763 0.000000346 0.000714682 22 1 0.000041729 -0.000000028 0.000036323 23 1 0.000228900 0.000000079 0.000197553 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084908 RMS 0.003225031 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550762 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09190 # 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 0.792418 -0.673267 -1.123944 2 6 0 -1.317178 -1.409746 0.229732 3 6 0 -1.317411 1.409729 0.229359 4 6 0 0.792336 0.672964 -1.124133 5 1 0 0.317148 -1.450582 -1.681685 6 1 0 0.316949 1.450065 -1.682073 7 6 0 -0.743842 -0.771151 1.460532 8 1 0 -1.349545 -1.129805 2.322063 9 1 0 0.281919 -1.155320 1.638994 10 6 0 -0.743949 0.771557 1.460320 11 1 0 -1.349672 1.130363 2.321773 12 1 0 0.281766 1.155917 1.638636 13 1 0 -1.160480 2.484895 0.155932 14 1 0 -1.160065 -2.484905 0.156592 15 6 0 -2.047800 0.729417 -0.673075 16 1 0 -2.573934 1.224817 -1.484714 17 6 0 -2.047678 -0.729794 -0.672885 18 1 0 -2.573723 -1.225495 -1.484398 19 8 0 1.704951 -1.166900 -0.174149 20 8 0 1.704821 1.166974 -0.174489 21 6 0 2.368981 0.000156 0.390706 22 1 0 2.212084 0.000305 1.475967 23 1 0 3.414195 0.000166 0.053152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612515 0.000000 3 C 3.259092 2.819475 0.000000 4 C 1.346231 3.258938 2.612622 0.000000 5 H 1.068258 2.515195 3.808577 2.246356 0.000000 6 H 2.246356 3.808397 2.515220 1.068258 2.900647 7 C 3.008188 1.500463 2.569243 3.335537 3.385389 8 H 4.083063 2.111224 3.290848 4.440033 4.348651 9 H 2.850756 2.146593 3.335326 3.352315 3.333966 10 C 3.335620 2.569245 1.500462 3.008203 3.991995 11 H 4.440112 3.290873 2.111228 4.083096 5.046508 12 H 3.352391 3.335304 2.146590 2.850757 4.221329 13 H 3.927579 3.898491 1.089037 2.955528 4.587832 14 H 2.955334 1.089037 3.898491 3.927374 2.575121 15 C 3.199632 2.434109 1.345615 2.876284 3.370856 16 H 3.881392 3.385216 2.133328 3.430209 3.943972 17 C 2.876247 1.345616 2.434111 3.199536 2.670134 18 H 3.430130 2.133329 3.385217 3.881274 2.906325 19 O 1.406592 3.058652 3.992056 2.262838 2.068608 20 O 2.262836 3.991911 3.058743 1.406591 3.323984 21 C 2.287622 3.949874 3.949990 2.287623 3.257217 22 H 3.037876 3.999630 3.999731 3.037874 3.958109 23 H 2.951743 4.940134 4.940245 2.951746 3.834844 6 7 8 9 10 6 H 0.000000 7 C 3.991873 0.000000 8 H 5.046389 1.112540 0.000000 9 H 4.221225 1.109783 1.768872 0.000000 10 C 3.385338 1.542708 2.173597 2.190247 0.000000 11 H 4.348634 2.173597 2.260168 2.890090 1.112539 12 H 3.333897 2.190247 2.890116 2.311236 1.109784 13 H 2.575254 3.532338 4.218285 4.187022 2.193275 14 H 4.587620 2.193275 2.561536 2.458583 3.532337 15 C 2.670103 2.916212 3.593761 3.784902 2.500635 16 H 2.906354 4.000951 4.640574 4.855770 3.496786 17 C 3.370714 2.500634 3.101147 3.309513 2.916218 18 H 3.943816 3.496786 3.999614 4.232634 4.000956 19 O 3.323987 2.970755 3.944920 2.304916 3.525083 20 O 2.068607 3.524992 4.564769 3.272066 2.970763 21 C 3.257220 3.380696 4.339861 2.692429 3.380750 22 H 3.958100 3.054976 3.831218 2.255567 3.055030 23 H 3.834859 4.457008 5.396111 3.696106 4.457054 11 12 13 14 15 11 H 0.000000 12 H 1.768875 0.000000 13 H 2.561527 2.458590 0.000000 14 H 4.218308 4.186994 4.969801 0.000000 15 C 3.101170 3.309499 2.134548 3.436319 0.000000 16 H 3.999636 4.232622 2.505468 4.295923 1.086737 17 C 3.593796 3.784883 3.436319 2.134550 1.459211 18 H 4.640615 4.855747 4.295921 2.505472 2.180945 19 O 4.564840 3.272174 4.653520 3.170938 4.234157 20 O 3.944945 2.304915 3.171126 4.653322 3.810801 21 C 4.339904 2.692504 4.322747 4.322558 4.601240 22 H 3.831256 2.255666 4.392023 4.391858 4.826655 23 H 5.396148 3.696165 5.206927 5.206740 5.558112 16 17 18 19 20 16 H 0.000000 17 C 2.180945 0.000000 18 H 2.450313 1.086737 0.000000 19 O 5.074126 3.810777 4.475180 0.000000 20 O 4.475241 4.234073 5.074023 2.333874 0.000000 21 C 5.426731 4.601188 5.426653 1.456714 1.456715 22 H 5.759430 4.826612 5.759366 2.083851 2.083852 23 H 6.302579 5.558060 6.302497 2.082121 2.082120 21 22 23 21 C 0.000000 22 H 1.096544 0.000000 23 H 1.098369 1.862652 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): 1.8160983 1.0253944 0.9664622 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 378.3242973889 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412406142109E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-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 0.009078666 0.000097943 -0.006814540 2 6 -0.010063025 -0.001544301 0.005663933 3 6 -0.010061310 0.001544029 0.005662295 4 6 0.009078370 -0.000098592 -0.006814137 5 1 0.000535243 -0.000006293 -0.000341629 6 1 0.000535350 0.000006273 -0.000341718 7 6 -0.002468505 -0.000055344 0.001274200 8 1 0.000518574 -0.000004800 0.000541725 9 1 -0.000066779 0.000072435 -0.000677426 10 6 -0.002467536 0.000055290 0.001273351 11 1 0.000518672 0.000005155 0.000541579 12 1 -0.000066688 -0.000072722 -0.000677471 13 1 -0.001517973 0.000216078 0.000894603 14 1 -0.001518127 -0.000216104 0.000894754 15 6 -0.000979266 0.000213096 0.000011949 16 1 0.000087520 -0.000032674 -0.000139878 17 6 -0.000979850 -0.000213084 0.000012497 18 1 0.000087467 0.000032670 -0.000139850 19 8 0.003719166 0.000190545 -0.000839364 20 8 0.003718533 -0.000189960 -0.000838137 21 6 0.002067789 0.000000309 0.000623189 22 1 0.000020103 -0.000000027 0.000026739 23 1 0.000223606 0.000000077 0.000203337 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063025 RMS 0.002923422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804565 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34961 # 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 0.806027 -0.673096 -1.134043 2 6 0 -1.332320 -1.411886 0.238248 3 6 0 -1.332551 1.411869 0.237873 4 6 0 0.805944 0.672793 -1.134231 5 1 0 0.327031 -1.450692 -1.688038 6 1 0 0.326834 1.450175 -1.688427 7 6 0 -0.747729 -0.771183 1.462495 8 1 0 -1.340902 -1.130173 2.332289 9 1 0 0.281128 -1.154216 1.627095 10 6 0 -0.747835 0.771589 1.462282 11 1 0 -1.341027 1.130737 2.331996 12 1 0 0.280976 1.154808 1.626736 13 1 0 -1.187766 2.489246 0.171999 14 1 0 -1.187354 -2.489257 0.172662 15 6 0 -2.049371 0.729687 -0.673089 16 1 0 -2.572587 1.224331 -1.487180 17 6 0 -2.049250 -0.730064 -0.672898 18 1 0 -2.572376 -1.225009 -1.486863 19 8 0 1.709377 -1.166690 -0.175256 20 8 0 1.709246 1.166765 -0.175595 21 6 0 2.372175 0.000157 0.391627 22 1 0 2.212262 0.000305 1.476412 23 1 0 3.418381 0.000168 0.057017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646038 0.000000 3 C 3.286753 2.823755 0.000000 4 C 1.345889 3.286603 2.646141 0.000000 5 H 1.068177 2.542741 3.828524 2.246163 0.000000 6 H 2.246163 3.828350 2.542766 1.068177 2.900866 7 C 3.027505 1.500343 2.570493 3.352902 3.397455 8 H 4.102887 2.112923 3.293726 4.458295 4.364375 9 H 2.851469 2.144413 3.334470 3.352359 3.328681 10 C 3.352984 2.570495 1.500343 3.027518 4.002297 11 H 4.458372 3.293751 2.112927 4.102917 5.060323 12 H 3.352434 3.334448 2.144410 2.851468 4.216453 13 H 3.959970 3.904372 1.089056 2.996768 4.612749 14 H 2.996578 1.089057 3.904371 3.959768 2.614227 15 C 3.214588 2.435371 1.345011 2.892873 3.381044 16 H 3.891010 3.386001 2.132760 3.441400 3.950173 17 C 2.892836 1.345012 2.435372 3.214493 2.682633 18 H 3.441322 2.132761 3.386001 3.890893 2.915127 19 O 1.406752 3.079453 4.009111 2.262636 2.068828 20 O 2.262635 4.008969 3.079540 1.406750 3.324016 21 C 2.287741 3.967452 3.967565 2.287742 3.257696 22 H 3.040632 4.011409 4.011508 3.040629 3.958943 23 H 2.948949 4.959426 4.959533 2.948953 3.834926 6 7 8 9 10 6 H 0.000000 7 C 4.002178 0.000000 8 H 5.060207 1.112326 0.000000 9 H 4.216353 1.110114 1.768858 0.000000 10 C 3.397405 1.542772 2.173785 2.189669 0.000000 11 H 4.364356 2.173784 2.260911 2.889513 1.112326 12 H 3.328611 2.189669 2.889539 2.309024 1.110115 13 H 2.614358 3.534036 4.217879 4.189245 2.192878 14 H 4.612541 2.192879 2.556301 2.460518 3.534036 15 C 2.682604 2.916780 3.604623 3.777719 2.501112 16 H 2.915158 4.001595 4.652857 4.847667 3.497716 17 C 3.380904 2.501111 3.113358 3.301596 2.916785 18 H 3.950020 3.497715 4.013906 4.224243 4.001600 19 O 3.324018 2.979266 3.948838 2.299678 3.532187 20 O 2.068828 3.532097 4.568240 3.267440 2.979271 21 C 3.257699 3.387555 4.339442 2.689133 3.387606 22 H 3.958936 3.058911 3.825635 2.254973 3.058963 23 H 3.834940 4.463947 5.394934 3.693252 4.463991 11 12 13 14 15 11 H 0.000000 12 H 1.768860 0.000000 13 H 2.556291 2.460526 0.000000 14 H 4.217902 4.189216 4.978503 0.000000 15 C 3.113380 3.301582 2.133679 3.438018 0.000000 16 H 4.013926 4.224231 2.504119 4.297054 1.086817 17 C 3.604657 3.777700 3.438018 2.133681 1.459751 18 H 4.652897 4.847644 4.297053 2.504123 2.180962 19 O 4.568310 3.267546 4.677595 3.203323 4.239372 20 O 3.948858 2.299673 3.203507 4.677400 3.816509 21 C 4.339484 2.689206 4.349366 4.349181 4.606073 22 H 3.825672 2.255070 4.410954 4.410790 4.828444 23 H 5.394969 3.693308 5.236919 5.236736 5.564312 16 17 18 19 20 16 H 0.000000 17 C 2.180962 0.000000 18 H 2.449340 1.086816 0.000000 19 O 5.076745 3.816486 4.478519 0.000000 20 O 4.478578 4.239288 5.076642 2.333455 0.000000 21 C 5.429474 4.606022 5.429396 1.456774 1.456774 22 H 5.759852 4.828401 5.759788 2.083933 2.083934 23 H 6.306728 5.564261 6.306647 2.082355 2.082354 21 22 23 21 C 0.000000 22 H 1.096508 0.000000 23 H 1.098413 1.862634 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): 1.8101420 1.0182802 0.9611806 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 377.8398157315 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000140 0.000000 0.000174 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) = -0.430929875570E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-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 0.008151945 0.000069008 -0.005947161 2 6 -0.009103182 -0.001188624 0.005087000 3 6 -0.009101705 0.001188422 0.005085647 4 6 0.008151792 -0.000069541 -0.005946926 5 1 0.000525642 -0.000003289 -0.000340300 6 1 0.000525738 0.000003268 -0.000340380 7 6 -0.002437261 -0.000041849 0.001251641 8 1 0.000448705 -0.000008881 0.000475191 9 1 -0.000092561 0.000066277 -0.000601620 10 6 -0.002436370 0.000041802 0.001250888 11 1 0.000448810 0.000009194 0.000475068 12 1 -0.000092473 -0.000066543 -0.000601673 13 1 -0.001396066 0.000163954 0.000819027 14 1 -0.001396218 -0.000163975 0.000819160 15 6 -0.000972477 0.000161987 0.000021850 16 1 0.000062611 -0.000022962 -0.000112572 17 6 -0.000973010 -0.000161983 0.000022349 18 1 0.000062556 0.000022957 -0.000112537 19 8 0.003719986 0.000177452 -0.001034169 20 8 0.003719354 -0.000176999 -0.001033062 21 6 0.001966915 0.000000276 0.000537704 22 1 0.000000254 -0.000000025 0.000017540 23 1 0.000217014 0.000000074 0.000207337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103182 RMS 0.002644982 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085318 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60731 # 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 0.819524 -0.672960 -1.143773 2 6 0 -1.347447 -1.413690 0.246697 3 6 0 -1.347676 1.413673 0.246320 4 6 0 0.819441 0.672656 -1.143960 5 1 0 0.337661 -1.450736 -1.694907 6 1 0 0.337466 1.450219 -1.695298 7 6 0 -0.751969 -0.771199 1.464617 8 1 0 -1.332762 -1.130633 2.342262 9 1 0 0.279754 -1.153125 1.615479 10 6 0 -0.752074 0.771604 1.464402 11 1 0 -1.332885 1.131203 2.341967 12 1 0 0.279604 1.153712 1.615118 13 1 0 -1.215364 2.493121 0.188177 14 1 0 -1.214955 -2.493132 0.188842 15 6 0 -2.051107 0.729902 -0.673079 16 1 0 -2.571553 1.223962 -1.489387 17 6 0 -2.050986 -0.730279 -0.672888 18 1 0 -2.571344 -1.224640 -1.489069 19 8 0 1.714265 -1.166482 -0.176713 20 8 0 1.714133 1.166557 -0.177051 21 6 0 2.375533 0.000157 0.392503 22 1 0 2.212069 0.000304 1.476733 23 1 0 3.422879 0.000169 0.061354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679151 0.000000 3 C 3.314083 2.827363 0.000000 4 C 1.345616 3.313936 2.679250 0.000000 5 H 1.068118 2.571146 3.848839 2.245985 0.000000 6 H 2.245985 3.848669 2.571171 1.068119 2.900956 7 C 3.046791 1.500239 2.571532 3.370270 3.410521 8 H 4.122407 2.114647 3.296465 4.476335 4.380812 9 H 2.852258 2.142251 3.333403 3.352498 3.324241 10 C 3.370350 2.571533 1.500239 3.046802 4.013421 11 H 4.476410 3.296490 2.114650 4.122434 5.074790 12 H 3.352570 3.333381 2.142248 2.852254 4.212219 13 H 3.992359 3.909482 1.089081 3.037946 4.638093 14 H 3.037761 1.089081 3.909481 3.992160 2.654377 15 C 3.229565 2.436413 1.344490 2.909476 3.391979 16 H 3.900918 3.386684 2.132263 3.452839 3.957243 17 C 2.909441 1.344490 2.436415 3.229472 2.696149 18 H 3.452761 2.132264 3.386685 3.900801 2.925029 19 O 1.406887 3.100721 4.026368 2.262456 2.068998 20 O 2.262455 4.026228 3.100804 1.406886 3.323972 21 C 2.287880 3.985073 3.985183 2.287881 3.258112 22 H 3.042945 4.022751 4.022848 3.042943 3.959573 23 H 2.946674 4.978891 4.978995 2.946678 3.835120 6 7 8 9 10 6 H 0.000000 7 C 4.013306 0.000000 8 H 5.074677 1.112104 0.000000 9 H 4.212122 1.110441 1.768878 0.000000 10 C 3.410471 1.542802 2.174015 2.189081 0.000000 11 H 4.380793 2.174014 2.261836 2.889039 1.112104 12 H 3.324172 2.189081 2.889064 2.306837 1.110442 13 H 2.654505 3.535508 4.217281 4.191382 2.192490 14 H 4.637889 2.192490 2.550981 2.462735 3.535507 15 C 2.696121 2.917328 3.615231 3.770437 2.501610 16 H 2.925061 4.002210 4.664789 4.839492 3.498571 17 C 3.391843 2.501609 3.125261 3.293595 2.917333 18 H 3.957092 3.498570 4.027657 4.215696 4.002215 19 O 3.323974 2.988732 3.953593 2.295637 3.540093 20 O 2.068998 3.540004 4.572482 3.263668 2.988734 21 C 3.258114 3.394950 4.339551 2.686637 3.395000 22 H 3.959566 3.062823 3.820208 2.254660 3.062874 23 H 3.835132 4.471410 5.394198 3.691155 4.471452 11 12 13 14 15 11 H 0.000000 12 H 1.768880 0.000000 13 H 2.550970 2.462744 0.000000 14 H 4.217305 4.191353 4.986254 0.000000 15 C 3.125283 3.293581 2.132879 3.439477 0.000000 16 H 4.027676 4.215683 2.502845 4.298092 1.086884 17 C 3.615264 3.770417 3.439477 2.132881 1.460180 18 H 4.664827 4.839467 4.298091 2.502849 2.180990 19 O 4.572552 3.263773 4.701974 3.236350 4.245076 20 O 3.953609 2.295628 3.236528 4.701783 3.822793 21 C 4.339590 2.686707 4.376204 4.376023 4.611196 22 H 3.820244 2.254755 4.429651 4.429490 4.829976 23 H 5.394231 3.691209 5.267275 5.267097 5.571034 16 17 18 19 20 16 H 0.000000 17 C 2.180990 0.000000 18 H 2.448601 1.086884 0.000000 19 O 5.079918 3.822771 4.482421 0.000000 20 O 4.482480 4.244993 5.079816 2.333039 0.000000 21 C 5.432574 4.611146 5.432498 1.456821 1.456822 22 H 5.760055 4.829933 5.759992 2.084006 2.084007 23 H 6.311551 5.570984 6.311471 2.082573 2.082572 21 22 23 21 C 0.000000 22 H 1.096483 0.000000 23 H 1.098450 1.862621 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): 1.8044672 1.0110155 0.9557675 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 377.3510807287 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 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) = -0.447668504380E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-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 0.007293412 0.000048790 -0.005162270 2 6 -0.008203967 -0.000899535 0.004544645 3 6 -0.008202692 0.000899383 0.004543533 4 6 0.007293360 -0.000049219 -0.005162152 5 1 0.000504907 -0.000001378 -0.000327928 6 1 0.000504993 0.000001358 -0.000327999 7 6 -0.002396294 -0.000032238 0.001214572 8 1 0.000380101 -0.000010701 0.000413492 9 1 -0.000114311 0.000059964 -0.000527568 10 6 -0.002395477 0.000032196 0.001213905 11 1 0.000380210 0.000010976 0.000413387 12 1 -0.000114229 -0.000060209 -0.000527628 13 1 -0.001269042 0.000118297 0.000740315 14 1 -0.001269187 -0.000118312 0.000740429 15 6 -0.000971136 0.000125118 0.000047394 16 1 0.000042877 -0.000015900 -0.000090305 17 6 -0.000971622 -0.000125121 0.000047845 18 1 0.000042823 0.000015895 -0.000090268 19 8 0.003703828 0.000154696 -0.001191138 20 8 0.003703219 -0.000154353 -0.001190159 21 6 0.001866052 0.000000246 0.000459546 22 1 -0.000017143 -0.000000024 0.000008871 23 1 0.000209319 0.000000071 0.000209479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203967 RMS 0.002389460 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= -0.0000018121 Current lowest Hessian eigenvalue = 0.0000034101 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370606 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86501 # 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 0.832905 -0.672850 -1.153127 2 6 0 -1.362545 -1.415189 0.255060 3 6 0 -1.362771 1.415171 0.254681 4 6 0 0.832822 0.672546 -1.153315 5 1 0 0.348901 -1.450733 -1.702149 6 1 0 0.348708 1.450216 -1.702541 7 6 0 -0.756590 -0.771201 1.466891 8 1 0 -1.325254 -1.131155 2.351948 9 1 0 0.277758 -1.152053 1.604247 10 6 0 -0.756693 0.771606 1.466675 11 1 0 -1.325374 1.131731 2.351650 12 1 0 0.277610 1.152635 1.603885 13 1 0 -1.243053 2.496506 0.204315 14 1 0 -1.242647 -2.496517 0.204983 15 6 0 -2.053039 0.730072 -0.673012 16 1 0 -2.570816 1.223686 -1.491361 17 6 0 -2.052920 -0.730450 -0.672820 18 1 0 -2.570608 -1.224365 -1.491042 19 8 0 1.719652 -1.166287 -0.178533 20 8 0 1.719520 1.166362 -0.178869 21 6 0 2.379066 0.000158 0.393331 22 1 0 2.211483 0.000304 1.476916 23 1 0 3.427701 0.000171 0.066190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711836 0.000000 3 C 3.341070 2.830360 0.000000 4 C 1.345396 3.340926 2.711931 0.000000 5 H 1.068076 2.600188 3.869420 2.245821 0.000000 6 H 2.245821 3.869254 2.600213 1.068076 2.900949 7 C 3.066050 1.500145 2.572378 3.387641 3.424425 8 H 4.141647 2.116366 3.299047 4.494162 4.397798 9 H 2.853232 2.140126 3.332162 3.352820 3.320622 10 C 3.387719 2.572380 1.500145 3.066059 4.025242 11 H 4.494235 3.299072 2.116369 4.141671 5.089756 12 H 3.352889 3.332140 2.140123 2.853226 4.208619 13 H 4.024558 3.913848 1.089107 3.078838 4.663649 14 H 3.078658 1.089107 3.913848 4.024364 2.695151 15 C 3.244592 2.437262 1.344041 2.926123 3.403580 16 H 3.911083 3.387265 2.131830 3.464503 3.965060 17 C 2.926089 1.344041 2.437263 3.244500 2.710548 18 H 3.464427 2.131831 3.387266 3.910967 2.935872 19 O 1.406995 3.122481 4.043876 2.262294 2.069125 20 O 2.262293 4.043738 3.122561 1.406994 3.323879 21 C 2.288031 4.002746 4.002852 2.288032 3.258480 22 H 3.044789 4.033636 4.033732 3.044787 3.959946 23 H 2.944938 4.998537 4.998638 2.944941 3.835513 6 7 8 9 10 6 H 0.000000 7 C 4.025130 0.000000 8 H 5.089647 1.111877 0.000000 9 H 4.208525 1.110761 1.768938 0.000000 10 C 3.424376 1.542807 2.174274 2.188488 0.000000 11 H 4.397778 2.174274 2.262886 2.888653 1.111877 12 H 3.320552 2.188488 2.888679 2.304688 1.110762 13 H 2.695278 3.536757 4.216516 4.193406 2.192117 14 H 4.663449 2.192118 2.545682 2.465189 3.536756 15 C 2.710521 2.917840 3.625496 3.763100 2.502099 16 H 2.935904 4.002780 4.676293 4.831283 3.499342 17 C 3.403446 2.502098 3.136763 3.285551 2.917844 18 H 3.964911 3.499341 4.040812 4.207046 4.002783 19 O 3.323880 2.999214 3.959295 2.292938 3.548862 20 O 2.069124 3.548774 4.577583 3.260863 2.999213 21 C 3.258482 3.402919 4.340280 2.685033 3.402967 22 H 3.959940 3.066720 3.815021 2.254646 3.066770 23 H 3.835524 4.479427 5.393994 3.689902 4.479467 11 12 13 14 15 11 H 0.000000 12 H 1.768940 0.000000 13 H 2.545670 2.465198 0.000000 14 H 4.216540 4.193378 4.993023 0.000000 15 C 3.136783 3.285536 2.132151 3.440711 0.000000 16 H 4.040831 4.207033 2.501667 4.299015 1.086941 17 C 3.625529 3.763079 3.440711 2.132152 1.460522 18 H 4.676332 4.831258 4.299013 2.501670 2.181026 19 O 4.577652 3.260965 4.726546 3.269834 4.251340 20 O 3.959306 2.292925 3.270007 4.726358 3.829716 21 C 4.340317 2.685100 4.403092 4.402915 4.616646 22 H 3.815055 2.254740 4.447960 4.447801 4.831242 23 H 5.394023 3.689953 5.297802 5.297628 5.578324 16 17 18 19 20 16 H 0.000000 17 C 2.181026 0.000000 18 H 2.448051 1.086941 0.000000 19 O 5.083661 3.829696 4.486913 0.000000 20 O 4.486970 4.251257 5.083559 2.332649 0.000000 21 C 5.436029 4.616596 5.435953 1.456862 1.456862 22 H 5.760010 4.831200 5.759946 2.084068 2.084069 23 H 6.317054 5.578275 6.316975 2.082774 2.082773 21 22 23 21 C 0.000000 22 H 1.096467 0.000000 23 H 1.098480 1.862615 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): 1.7990759 1.0035999 0.9502078 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 376.8576933758 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000186 0.000000 0.000178 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) = -0.462748650598E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006503921 0.000034580 -0.004458673 2 6 -0.007363487 -0.000669039 0.004036399 3 6 -0.007362389 0.000668926 0.004035488 4 6 0.006503935 -0.000034920 -0.004458632 5 1 0.000476636 -0.000000172 -0.000308144 6 1 0.000476713 0.000000154 -0.000308206 7 6 -0.002346960 -0.000025757 0.001166605 8 1 0.000314339 -0.000011147 0.000357185 9 1 -0.000131768 0.000053922 -0.000456670 10 6 -0.002346213 0.000025717 0.001166019 11 1 0.000314447 0.000011384 0.000357097 12 1 -0.000131694 -0.000054145 -0.000456730 13 1 -0.001141228 0.000079828 0.000661068 14 1 -0.001141363 -0.000079837 0.000661164 15 6 -0.000975659 0.000098453 0.000084446 16 1 0.000026553 -0.000010919 -0.000071660 17 6 -0.000976103 -0.000098460 0.000084849 18 1 0.000026502 0.000010913 -0.000071624 19 8 0.003669060 0.000127371 -0.001310268 20 8 0.003668495 -0.000127116 -0.001309420 21 6 0.001767229 0.000000219 0.000389222 22 1 -0.000031622 -0.000000023 0.000000810 23 1 0.000200658 0.000000067 0.000209676 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363487 RMS 0.002156009 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642824 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12271 # 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 0.846166 -0.672762 -1.162101 2 6 0 -1.377588 -1.416415 0.263309 3 6 0 -1.377812 1.416397 0.262928 4 6 0 0.846083 0.672456 -1.162288 5 1 0 0.360626 -1.450696 -1.709637 6 1 0 0.360435 1.450177 -1.710031 7 6 0 -0.761618 -0.771194 1.469313 8 1 0 -1.318501 -1.131720 2.361314 9 1 0 0.275111 -1.151000 1.593502 10 6 0 -0.761719 0.771599 1.469095 11 1 0 -1.318619 1.132302 2.361015 12 1 0 0.274965 1.151576 1.593138 13 1 0 -1.270620 2.499402 0.220267 14 1 0 -1.270218 -2.499413 0.220938 15 6 0 -2.055209 0.730208 -0.672853 16 1 0 -2.570385 1.223484 -1.493107 17 6 0 -2.055090 -0.730586 -0.672660 18 1 0 -2.570179 -1.224162 -1.492788 19 8 0 1.725573 -1.166114 -0.180723 20 8 0 1.725440 1.166190 -0.181058 21 6 0 2.382787 0.000158 0.394108 22 1 0 2.210495 0.000303 1.476950 23 1 0 3.432862 0.000173 0.071545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744065 0.000000 3 C 3.367695 2.832813 0.000000 4 C 1.345218 3.367554 2.744157 0.000000 5 H 1.068048 2.629654 3.890167 2.245670 0.000000 6 H 2.245670 3.890006 2.629678 1.068048 2.900873 7 C 3.085286 1.500058 2.573055 3.405018 3.439022 8 H 4.160634 2.118058 3.301461 4.511790 4.415185 9 H 2.854498 2.138053 3.330782 3.353413 3.317809 10 C 3.405094 2.573057 1.500058 3.085294 4.037647 11 H 4.511861 3.301485 2.118061 4.160656 5.105090 12 H 3.353479 3.330759 2.138051 2.854489 4.205649 13 H 4.056396 3.917514 1.089132 3.119234 4.689218 14 H 3.119059 1.089132 3.917514 4.056205 2.736162 15 C 3.259703 2.437942 1.343655 2.942852 3.415776 16 H 3.921497 3.387747 2.131456 3.476396 3.973531 17 C 2.942819 1.343655 2.437943 3.259612 2.725723 18 H 3.476321 2.131457 3.387747 3.921382 2.947535 19 O 1.407074 3.144745 4.061674 2.262149 2.069214 20 O 2.262148 4.061538 3.144821 1.407073 3.323757 21 C 2.288190 4.020473 4.020578 2.288190 3.258812 22 H 3.046145 4.044052 4.044146 3.046143 3.960019 23 H 2.943760 5.018359 5.018457 2.943763 3.836178 6 7 8 9 10 6 H 0.000000 7 C 4.037538 0.000000 8 H 5.104985 1.111650 0.000000 9 H 4.205559 1.111072 1.769041 0.000000 10 C 3.438974 1.542793 2.174553 2.187894 0.000000 11 H 4.415164 2.174553 2.264021 2.888341 1.111649 12 H 3.317739 2.187894 2.888367 2.302576 1.111073 13 H 2.736286 3.537795 4.215616 4.195294 2.191770 14 H 4.689023 2.191770 2.540498 2.467832 3.537794 15 C 2.725698 2.918297 3.635338 3.755755 2.502552 16 H 2.947568 4.003287 4.687298 4.823088 3.500016 17 C 3.415645 2.502552 3.147772 3.277510 2.918301 18 H 3.973385 3.500016 4.053313 4.198358 4.003291 19 O 3.323758 3.010764 3.966046 2.291712 3.558547 20 O 2.069214 3.558460 4.583626 3.259123 3.010759 21 C 3.258813 3.411499 4.341725 2.684400 3.411545 22 H 3.960013 3.070622 3.810170 2.254949 3.070671 23 H 3.836188 4.488031 5.394412 3.689572 4.488069 11 12 13 14 15 11 H 0.000000 12 H 1.769043 0.000000 13 H 2.540486 2.467842 0.000000 14 H 4.215641 4.195265 4.998815 0.000000 15 C 3.147792 3.277495 2.131499 3.441734 0.000000 16 H 4.053331 4.198345 2.500601 4.299808 1.086989 17 C 3.635371 3.755733 3.441734 2.131500 1.460794 18 H 4.687336 4.823061 4.299807 2.500604 2.181067 19 O 4.583694 3.259223 4.751208 3.303601 4.258233 20 O 3.966053 2.291695 3.303769 4.751023 3.837349 21 C 4.341759 2.684464 4.429878 4.429705 4.622465 22 H 3.810202 2.255040 4.465749 4.465592 4.832250 23 H 5.394438 3.689620 5.328322 5.328153 5.586233 16 17 18 19 20 16 H 0.000000 17 C 2.181066 0.000000 18 H 2.447646 1.086989 0.000000 19 O 5.088005 3.837330 4.492034 0.000000 20 O 4.492090 4.258150 5.087904 2.332304 0.000000 21 C 5.439855 4.622416 5.439780 1.456898 1.456898 22 H 5.759707 4.832208 5.759644 2.084120 2.084121 23 H 6.323260 5.586186 6.323183 2.082955 2.082954 21 22 23 21 C 0.000000 22 H 1.096462 0.000000 23 H 1.098502 1.862617 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): 1.7939692 0.9960329 0.9444870 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 376.3591729693 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 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) = -0.476298156579E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-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 0.005782832 0.000024561 -0.003833064 2 6 -0.006579931 -0.000488715 0.003561943 3 6 -0.006578976 0.000488631 0.003561194 4 6 0.005782875 -0.000024826 -0.003833061 5 1 0.000443592 0.000000564 -0.000283687 6 1 0.000443659 -0.000000580 -0.000283741 7 6 -0.002289146 -0.000021563 0.001110449 8 1 0.000252555 -0.000010812 0.000306460 9 1 -0.000144864 0.000048326 -0.000389845 10 6 -0.002288472 0.000021525 0.001109932 11 1 0.000252659 0.000011016 0.000306385 12 1 -0.000144796 -0.000048526 -0.000389907 13 1 -0.001015851 0.000048677 0.000583320 14 1 -0.001015977 -0.000048683 0.000583400 15 6 -0.000986001 0.000078980 0.000128690 16 1 0.000012313 -0.000007509 -0.000055628 17 6 -0.000986397 -0.000078992 0.000129040 18 1 0.000012265 0.000007505 -0.000055594 19 8 0.003614086 0.000099342 -0.001392417 20 8 0.003613577 -0.000099155 -0.001391695 21 6 0.001671761 0.000000194 0.000326614 22 1 -0.000042893 -0.000000021 -0.000006606 23 1 0.000191130 0.000000063 0.000207819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579931 RMS 0.001943415 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885155 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38041 # 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 0.859303 -0.672690 -1.170690 2 6 0 -1.392544 -1.417402 0.271410 3 6 0 -1.392766 1.417385 0.271028 4 6 0 0.859220 0.672384 -1.170878 5 1 0 0.372725 -1.450633 -1.717254 6 1 0 0.372536 1.450114 -1.717649 7 6 0 -0.767077 -0.771181 1.471875 8 1 0 -1.312624 -1.132310 2.370334 9 1 0 0.271790 -1.149962 1.583344 10 6 0 -0.767178 0.771586 1.471657 11 1 0 -1.312739 1.132898 2.370032 12 1 0 0.271646 1.150534 1.582979 13 1 0 -1.297861 2.501827 0.235890 14 1 0 -1.297461 -2.501839 0.236563 15 6 0 -2.057661 0.730316 -0.672566 16 1 0 -2.570294 1.223335 -1.494619 17 6 0 -2.057544 -0.730694 -0.672372 18 1 0 -2.570089 -1.224014 -1.494299 19 8 0 1.732058 -1.165970 -0.183284 20 8 0 1.731924 1.166046 -0.183618 21 6 0 2.386712 0.000159 0.394833 22 1 0 2.209114 0.000303 1.476822 23 1 0 3.438372 0.000174 0.077427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775800 0.000000 3 C 3.393932 2.834787 0.000000 4 C 1.345073 3.393795 2.775889 0.000000 5 H 1.068029 2.659336 3.910978 2.245530 0.000000 6 H 2.245530 3.910821 2.659360 1.068029 2.900747 7 C 3.104507 1.499976 2.573585 3.422407 3.454179 8 H 4.179398 2.119704 3.303703 4.529239 4.432844 9 H 2.856163 2.136049 3.329293 3.354364 3.315802 10 C 3.422480 2.573586 1.499976 3.104513 4.050529 11 H 4.529308 3.303728 2.119707 4.179417 5.120677 12 H 3.354427 3.329270 2.136047 2.856151 4.203311 13 H 4.087711 3.920534 1.089154 3.158933 4.714612 14 H 3.158763 1.089154 3.920534 4.087524 2.777041 15 C 3.274940 2.438476 1.343323 2.959708 3.428511 16 H 3.932172 3.388134 2.131135 3.488542 3.982591 17 C 2.959676 1.343323 2.438477 3.274851 2.741587 18 H 3.488468 2.131135 3.388134 3.932059 2.959936 19 O 1.407124 3.167508 4.079786 2.262019 2.069271 20 O 2.262019 4.079652 3.167580 1.407123 3.323623 21 C 2.288354 4.038253 4.038355 2.288355 3.259118 22 H 3.047003 4.053992 4.054085 3.047002 3.959755 23 H 2.943151 5.038344 5.038439 2.943153 3.837175 6 7 8 9 10 6 H 0.000000 7 C 4.050424 0.000000 8 H 5.120575 1.111424 0.000000 9 H 4.203226 1.111372 1.769190 0.000000 10 C 3.454131 1.542767 2.174845 2.187299 0.000000 11 H 4.432823 2.174845 2.265208 2.888090 1.111424 12 H 3.315731 2.187299 2.888116 2.300496 1.111373 13 H 2.777164 3.538640 4.214620 4.197023 2.191456 14 H 4.714421 2.191456 2.535511 2.470615 3.538639 15 C 2.741562 2.918686 3.644681 3.748456 2.502947 16 H 2.959969 4.003720 4.697729 4.814961 3.500586 17 C 3.428383 2.502946 3.158205 3.269532 2.918689 18 H 3.982447 3.500585 4.065097 4.189708 4.003723 19 O 3.323624 3.023424 3.973939 2.292077 3.569192 20 O 2.069271 3.569106 4.590685 3.258534 3.023416 21 C 3.259120 3.420727 4.343981 2.684814 3.420770 22 H 3.959750 3.074561 3.805761 2.255588 3.074608 23 H 3.837183 4.497252 5.395545 3.690236 4.497288 11 12 13 14 15 11 H 0.000000 12 H 1.769192 0.000000 13 H 2.535499 2.470627 0.000000 14 H 4.214645 4.196994 5.003666 0.000000 15 C 3.158225 3.269517 2.130924 3.442564 0.000000 16 H 4.065114 4.189694 2.499658 4.300467 1.087029 17 C 3.644713 3.748433 3.442564 2.130926 1.461010 18 H 4.697767 4.814932 4.300466 2.499660 2.181108 19 O 4.590753 3.258631 4.775861 3.337485 4.265826 20 O 3.973941 2.292056 3.337648 4.775679 3.845762 21 C 4.344013 2.684875 4.456420 4.456251 4.628706 22 H 3.805791 2.255677 4.482902 4.482747 4.833028 23 H 5.395569 3.690280 5.358664 5.358499 5.594817 16 17 18 19 20 16 H 0.000000 17 C 2.181108 0.000000 18 H 2.447349 1.087029 0.000000 19 O 5.092997 3.845745 4.497844 0.000000 20 O 4.497898 4.265744 5.092896 2.332017 0.000000 21 C 5.444088 4.628658 5.444014 1.456931 1.456931 22 H 5.759168 4.832986 5.759105 2.084161 2.084162 23 H 6.330207 5.594770 6.330131 2.083115 2.083114 21 22 23 21 C 0.000000 22 H 1.096467 0.000000 23 H 1.098515 1.862628 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): 1.7891488 0.9883152 0.9385925 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 375.8550390635 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 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) = -0.488443100783E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-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 0.005128246 0.000017465 -0.003280641 2 6 -0.005851814 -0.000350289 0.003121186 3 6 -0.005850982 0.000350225 0.003120571 4 6 0.005128304 -0.000017664 -0.003280657 5 1 0.000407899 0.000000974 -0.000256633 6 1 0.000407957 -0.000000987 -0.000256678 7 6 -0.002222002 -0.000018875 0.001048102 8 1 0.000195579 -0.000010063 0.000261276 9 1 -0.000153671 0.000043183 -0.000327728 10 6 -0.002221393 0.000018838 0.001047649 11 1 0.000195679 0.000010236 0.000261210 12 1 -0.000153610 -0.000043363 -0.000327787 13 1 -0.000895261 0.000024547 0.000508610 14 1 -0.000895376 -0.000024549 0.000508676 15 6 -0.001001611 0.000064471 0.000175930 16 1 -0.000000732 -0.000005244 -0.000041559 17 6 -0.001001960 -0.000064486 0.000176233 18 1 -0.000000777 0.000005240 -0.000041527 19 8 0.003537754 0.000073259 -0.001439221 20 8 0.003537305 -0.000073129 -0.001438616 21 6 0.001580436 0.000000173 0.000271157 22 1 -0.000050810 -0.000000020 -0.000013375 23 1 0.000180839 0.000000058 0.000203822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851814 RMS 0.001750240 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080767 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63810 # 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 0.872314 -0.672631 -1.178893 2 6 0 -1.407374 -1.418184 0.279326 3 6 0 -1.407594 1.418166 0.278942 4 6 0 0.872232 0.672324 -1.179081 5 1 0 0.385094 -1.450554 -1.724894 6 1 0 0.384907 1.450035 -1.725290 7 6 0 -0.772987 -0.771165 1.474571 8 1 0 -1.307736 -1.132913 2.378979 9 1 0 0.267786 -1.148939 1.573874 10 6 0 -0.773086 0.771570 1.474351 11 1 0 -1.307848 1.133506 2.378676 12 1 0 0.267644 1.149505 1.573507 13 1 0 -1.324572 2.503810 0.251042 14 1 0 -1.324176 -2.503822 0.251718 15 6 0 -2.060450 0.730402 -0.672119 16 1 0 -2.570597 1.223226 -1.495878 17 6 0 -2.060334 -0.730779 -0.671924 18 1 0 -2.570393 -1.223904 -1.495557 19 8 0 1.739130 -1.165858 -0.186211 20 8 0 1.738995 1.165934 -0.186544 21 6 0 2.390859 0.000159 0.395501 22 1 0 2.207363 0.000302 1.476522 23 1 0 3.444238 0.000176 0.083827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.806997 0.000000 3 C 3.419750 2.836350 0.000000 4 C 1.344955 3.419616 2.807083 0.000000 5 H 1.068019 2.689030 3.931747 2.245401 0.000000 6 H 2.245401 3.931594 2.689055 1.068019 2.900589 7 C 3.123715 1.499897 2.573990 3.439807 3.469768 8 H 4.197969 2.121286 3.305773 4.546530 4.450657 9 H 2.858331 2.134130 3.327728 3.355759 3.314604 10 C 3.439878 2.573991 1.499897 3.123719 4.063789 11 H 4.546596 3.305798 2.121289 4.197984 5.136410 12 H 3.355818 3.327704 2.134127 2.858316 4.201612 13 H 4.118349 3.922970 1.089171 3.197740 4.739649 14 H 3.197574 1.089172 3.922969 4.118167 2.817441 15 C 3.290354 2.438888 1.343040 2.976744 3.441743 16 H 3.943145 3.388433 2.130860 3.500989 3.992200 17 C 2.976713 1.343040 2.438889 3.290266 2.758068 18 H 3.500916 2.130860 3.388434 3.943033 2.973024 19 O 1.407146 3.190749 4.098221 2.261905 2.069301 20 O 2.261904 4.098089 3.190817 1.407145 3.323488 21 C 2.288524 4.056077 4.056177 2.288524 3.259407 22 H 3.047363 4.063460 4.063551 3.047362 3.959129 23 H 2.943114 5.058468 5.058560 2.943116 3.838547 6 7 8 9 10 6 H 0.000000 7 C 4.063688 0.000000 8 H 5.136311 1.111204 0.000000 9 H 4.201531 1.111657 1.769385 0.000000 10 C 3.469721 1.542736 2.175146 2.186704 0.000000 11 H 4.450634 2.175145 2.266419 2.887885 1.111203 12 H 3.314534 2.186704 2.887912 2.298443 1.111658 13 H 2.817561 3.539312 4.213568 4.198578 2.191181 14 H 4.739463 2.191182 2.530791 2.473489 3.539312 15 C 2.758045 2.918997 3.653453 3.741269 2.503265 16 H 2.973058 4.004069 4.707518 4.806970 3.501043 17 C 3.441617 2.503264 3.167985 3.261688 2.919000 18 H 3.992058 3.501043 4.076103 4.181183 4.004071 19 O 3.323489 3.037220 3.983049 2.294132 3.580827 20 O 2.069301 3.580741 4.598824 3.259166 3.037210 21 C 3.259408 3.430634 4.347142 2.686341 3.430676 22 H 3.959125 3.078579 3.801911 2.256588 3.078625 23 H 3.838555 4.507119 5.397487 3.691957 4.507152 11 12 13 14 15 11 H 0.000000 12 H 1.769386 0.000000 13 H 2.530778 2.473501 0.000000 14 H 4.213594 4.198549 5.007632 0.000000 15 C 3.168004 3.261672 2.130427 3.443222 0.000000 16 H 4.076120 4.181169 2.498841 4.300993 1.087062 17 C 3.653485 3.741244 3.443223 2.130428 1.461181 18 H 4.707556 4.806941 4.300992 2.498843 2.181148 19 O 4.598891 3.259261 4.800408 3.371316 4.274192 20 O 3.983046 2.294107 3.371473 4.800229 3.855029 21 C 4.347170 2.686398 4.482584 4.482419 4.635431 22 H 3.801940 2.256675 4.499324 4.499172 4.833625 23 H 5.397507 3.691998 5.388663 5.388503 5.604130 16 17 18 19 20 16 H 0.000000 17 C 2.181148 0.000000 18 H 2.447130 1.087062 0.000000 19 O 5.098695 3.855014 4.504414 0.000000 20 O 4.504466 4.274109 5.098595 2.331792 0.000000 21 C 5.448785 4.635384 5.448711 1.456961 1.456961 22 H 5.758438 4.833584 5.758375 2.084191 2.084192 23 H 6.337946 5.604084 6.337871 2.083255 2.083254 21 22 23 21 C 0.000000 22 H 1.096483 0.000000 23 H 1.098521 1.862648 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): 1.7846172 0.9804493 0.9325139 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 375.3448833917 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000267 0.000000 0.000194 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) = -0.499305636937E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-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 0.004537268 0.000012430 -0.002795684 2 6 -0.005177958 -0.000246024 0.002714156 3 6 -0.005177232 0.000245974 0.002713651 4 6 0.004537328 -0.000012577 -0.002795710 5 1 0.000371198 0.000001160 -0.000228571 6 1 0.000371245 -0.000001171 -0.000228607 7 6 -0.002144517 -0.000017036 0.000981048 8 1 0.000144022 -0.000009119 0.000221431 9 1 -0.000158388 0.000038423 -0.000270758 10 6 -0.002143973 0.000016996 0.000980650 11 1 0.000144116 0.000009265 0.000221374 12 1 -0.000158333 -0.000038581 -0.000270814 13 1 -0.000781162 0.000006854 0.000438110 14 1 -0.000781267 -0.000006854 0.000438166 15 6 -0.001021441 0.000053266 0.000222371 16 1 -0.000013087 -0.000003772 -0.000029080 17 6 -0.001021746 -0.000053282 0.000222629 18 1 -0.000013128 0.000003768 -0.000029051 19 8 0.003439607 0.000050670 -0.001452989 20 8 0.003439231 -0.000050577 -0.001452494 21 6 0.001493679 0.000000151 0.000222031 22 1 -0.000055363 -0.000000020 -0.000019483 23 1 0.000169900 0.000000055 0.000197625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177958 RMS 0.001574932 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213107 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89579 # 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 0.885198 -0.672582 -1.186708 2 6 0 -1.422029 -1.418791 0.287013 3 6 0 -1.422247 1.418772 0.286628 4 6 0 0.885116 0.672275 -1.186896 5 1 0 0.397641 -1.450464 -1.732457 6 1 0 0.397455 1.449945 -1.732854 7 6 0 -0.779355 -0.771150 1.477388 8 1 0 -1.303939 -1.133516 2.387225 9 1 0 0.263099 -1.147927 1.565188 10 6 0 -0.779453 0.771554 1.477167 11 1 0 -1.304047 1.134114 2.386920 12 1 0 0.262959 1.148488 1.564819 13 1 0 -1.350557 2.505389 0.265590 14 1 0 -1.350164 -2.505402 0.266268 15 6 0 -2.063636 0.730470 -0.671480 16 1 0 -2.571369 1.223143 -1.496856 17 6 0 -2.063520 -0.730848 -0.671284 18 1 0 -2.571167 -1.223821 -1.496534 19 8 0 1.746800 -1.165778 -0.189489 20 8 0 1.746664 1.165854 -0.189821 21 6 0 2.395248 0.000159 0.396109 22 1 0 2.205289 0.000301 1.476038 23 1 0 3.450463 0.000178 0.090722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837601 0.000000 3 C 3.445110 2.837563 0.000000 4 C 1.344857 3.444979 2.837684 0.000000 5 H 1.068014 2.718540 3.952368 2.245282 0.000000 6 H 2.245282 3.952219 2.718564 1.068014 2.900410 7 C 3.142907 1.499821 2.574292 3.457217 3.485669 8 H 4.216370 2.122786 3.307670 4.563681 4.468513 9 H 2.861100 2.132313 3.326117 3.357679 3.314226 10 C 3.457285 2.574293 1.499820 3.142909 4.077328 11 H 4.563745 3.307696 2.122788 4.216383 5.152189 12 H 3.357734 3.326093 2.132311 2.861082 4.200562 13 H 4.148165 3.924889 1.089183 3.235468 4.764154 14 H 3.235307 1.089183 3.924889 4.147986 2.857029 15 C 3.306000 2.439198 1.342799 2.994023 3.455435 16 H 3.954469 3.388655 2.130626 3.513804 4.002337 17 C 2.993993 1.342799 2.439199 3.305913 2.775112 18 H 3.513733 2.130626 3.388655 3.954358 2.986779 19 O 1.407141 3.214429 4.116971 2.261804 2.069305 20 O 2.261804 4.116841 3.214494 1.407140 3.323359 21 C 2.288699 4.073933 4.074030 2.288699 3.259683 22 H 3.047233 4.072474 4.072564 3.047232 3.958125 23 H 2.943640 5.078700 5.078789 2.943642 3.840321 6 7 8 9 10 6 H 0.000000 7 C 4.077230 0.000000 8 H 5.152093 1.110991 0.000000 9 H 4.200485 1.111927 1.769621 0.000000 10 C 3.485622 1.542704 2.175450 2.186108 0.000000 11 H 4.468490 2.175450 2.267630 2.887716 1.110990 12 H 3.314154 2.186109 2.887743 2.296414 1.111928 13 H 2.857146 3.539835 4.212498 4.199948 2.190951 14 H 4.763972 2.190951 2.526395 2.476399 3.539835 15 C 2.775090 2.919224 3.661593 3.734267 2.503497 16 H 2.986813 4.004328 4.716599 4.799198 3.501387 17 C 3.455312 2.503497 3.177041 3.254062 2.919227 18 H 4.002198 3.501387 4.086271 4.172885 4.004331 19 O 3.323359 3.052159 3.993433 2.297951 3.593460 20 O 2.069305 3.593376 4.608085 3.261075 3.052145 21 C 3.259684 3.441248 4.351292 2.689035 3.441288 22 H 3.958121 3.082733 3.798748 2.257981 3.082778 23 H 3.840328 4.517650 5.400327 3.694792 4.517681 11 12 13 14 15 11 H 0.000000 12 H 1.769623 0.000000 13 H 2.526381 2.476411 0.000000 14 H 4.212526 4.199918 5.010791 0.000000 15 C 3.177060 3.254046 2.130004 3.443730 0.000000 16 H 4.086288 4.172871 2.498151 4.301394 1.087091 17 C 3.661625 3.734242 3.443730 2.130005 1.461318 18 H 4.716637 4.799167 4.301393 2.498152 2.181183 19 O 4.608151 3.261166 4.824747 3.404922 4.283397 20 O 3.993425 2.297922 3.405074 4.824571 3.865222 21 C 4.351318 2.689089 4.508244 4.508082 4.642708 22 H 3.798774 2.258066 4.514941 4.514791 4.834118 23 H 5.400344 3.694829 5.418160 5.418004 5.614229 16 17 18 19 20 16 H 0.000000 17 C 2.181183 0.000000 18 H 2.446964 1.087091 0.000000 19 O 5.105168 3.865207 4.511826 0.000000 20 O 4.511877 4.283315 5.105068 2.331632 0.000000 21 C 5.454016 4.642662 5.453944 1.456990 1.456990 22 H 5.757596 4.834077 5.757534 2.084211 2.084212 23 H 6.346536 5.614184 6.346463 2.083372 2.083372 21 22 23 21 C 0.000000 22 H 1.096509 0.000000 23 H 1.098518 1.862675 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): 1.7803778 0.9724398 0.9262440 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 374.8284327894 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 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) = -0.509002501601E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-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 0.004006242 0.000008825 -0.002371959 2 6 -0.004557466 -0.000169029 0.002340926 3 6 -0.004556834 0.000168987 0.002340508 4 6 0.004006297 -0.000008928 -0.002371985 5 1 0.000334741 0.000001197 -0.000200699 6 1 0.000334780 -0.000001205 -0.000200727 7 6 -0.002055995 -0.000015538 0.000910389 8 1 0.000098331 -0.000008110 0.000186620 9 1 -0.000159318 0.000033954 -0.000219268 10 6 -0.002055506 0.000015495 0.000910042 11 1 0.000098418 0.000008232 0.000186571 12 1 -0.000159269 -0.000034093 -0.000219321 13 1 -0.000674784 -0.000005170 0.000372680 14 1 -0.000674879 0.000005173 0.000372726 15 6 -0.001043890 0.000044179 0.000264816 16 1 -0.000024958 -0.000002822 -0.000018008 17 6 -0.001044155 -0.000044196 0.000265036 18 1 -0.000024993 0.000002819 -0.000017984 19 8 0.003320023 0.000032281 -0.001436695 20 8 0.003319712 -0.000032219 -0.001436292 21 6 0.001411690 0.000000135 0.000178303 22 1 -0.000056658 -0.000000017 -0.000024905 23 1 0.000158469 0.000000048 0.000189226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557466 RMS 0.001415916 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267331 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15347 # 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 0.897953 -0.672542 -1.194131 2 6 0 -1.436461 -1.419252 0.294427 3 6 0 -1.436677 1.419234 0.294041 4 6 0 0.897870 0.672235 -1.194319 5 1 0 0.410279 -1.450370 -1.739854 6 1 0 0.410095 1.449851 -1.740253 7 6 0 -0.786181 -0.771135 1.480312 8 1 0 -1.301315 -1.134108 2.395047 9 1 0 0.257745 -1.146928 1.557372 10 6 0 -0.786277 0.771540 1.480090 11 1 0 -1.301420 1.134711 2.394740 12 1 0 0.257607 1.147484 1.557001 13 1 0 -1.375627 2.506610 0.279404 14 1 0 -1.375237 -2.506623 0.280084 15 6 0 -2.067282 0.730524 -0.670622 16 1 0 -2.572701 1.223077 -1.497522 17 6 0 -2.067167 -0.730902 -0.670426 18 1 0 -2.572500 -1.223756 -1.497198 19 8 0 1.755073 -1.165729 -0.193095 20 8 0 1.754937 1.165805 -0.193426 21 6 0 2.399902 0.000160 0.396649 22 1 0 2.202963 0.000301 1.475362 23 1 0 3.457050 0.000180 0.098061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867555 0.000000 3 C 3.469968 2.838486 0.000000 4 C 1.344777 3.469840 2.867635 0.000000 5 H 1.068015 2.747676 3.972733 2.245174 0.000000 6 H 2.245174 3.972587 2.747700 1.068015 2.900221 7 C 3.162068 1.499747 2.574510 3.474622 3.501764 8 H 4.234622 2.124188 3.309396 4.580703 4.486311 9 H 2.864555 2.130616 3.324494 3.360196 3.314671 10 C 3.474689 2.574511 1.499747 3.162068 4.091048 11 H 4.580765 3.309423 2.124191 4.234632 5.167923 12 H 3.360248 3.324469 2.130614 2.864535 4.200168 13 H 4.177018 3.926362 1.089187 3.271939 4.787960 14 H 3.271782 1.089187 3.926362 4.176843 2.895495 15 C 3.321938 2.439425 1.342594 3.011608 3.469563 16 H 3.966214 3.388809 2.130428 3.527070 4.013006 17 C 3.011579 1.342594 2.439425 3.321852 2.792678 18 H 3.527000 2.130429 3.388809 3.966105 3.001201 19 O 1.407111 3.238494 4.136012 2.261715 2.069289 20 O 2.261715 4.135885 3.238556 1.407111 3.323239 21 C 2.288877 4.091804 4.091899 2.288877 3.259951 22 H 3.046631 4.081071 4.081160 3.046630 3.956738 23 H 2.944706 5.098999 5.099086 2.944707 3.842504 6 7 8 9 10 6 H 0.000000 7 C 4.090953 0.000000 8 H 5.167830 1.110789 0.000000 9 H 4.200096 1.112178 1.769896 0.000000 10 C 3.501717 1.542675 2.175754 2.185514 0.000000 11 H 4.486286 2.175753 2.268819 2.887570 1.110788 12 H 3.314598 2.185515 2.887598 2.294412 1.112179 13 H 2.895610 3.540232 4.211448 4.201125 2.190765 14 H 4.787782 2.190765 2.522366 2.479288 3.540232 15 C 2.792657 2.919369 3.669044 3.727537 2.503641 16 H 3.001235 4.004501 4.724916 4.791735 3.501624 17 C 3.469443 2.503641 3.185315 3.246749 2.919371 18 H 4.012869 3.501624 4.095549 4.164924 4.004503 19 O 3.323240 3.068219 4.005120 2.303579 3.607078 20 O 2.069289 3.606996 4.618492 3.264293 3.068202 21 C 3.259952 3.452586 4.356508 2.692940 3.452623 22 H 3.956734 3.087089 3.796402 2.259808 3.087132 23 H 3.842509 4.528858 5.404145 3.698783 4.528887 11 12 13 14 15 11 H 0.000000 12 H 1.769897 0.000000 13 H 2.522352 2.479301 0.000000 14 H 4.211476 4.201094 5.013233 0.000000 15 C 3.185335 3.246732 2.129652 3.444109 0.000000 16 H 4.095567 4.164909 2.497581 4.301681 1.087115 17 C 3.669077 3.727511 3.444109 2.129653 1.461426 18 H 4.724955 4.791703 4.301680 2.497582 2.181211 19 O 4.618556 3.264382 4.848774 3.438130 4.293507 20 O 4.005108 2.303546 3.438278 4.848601 3.876408 21 C 4.356531 2.692990 4.533283 4.533125 4.650616 22 H 3.796425 2.259890 4.529703 4.529555 4.834611 23 H 5.404159 3.698817 5.447003 5.446851 5.625168 16 17 18 19 20 16 H 0.000000 17 C 2.181211 0.000000 18 H 2.446832 1.087115 0.000000 19 O 5.112489 3.876395 4.520170 0.000000 20 O 4.520220 4.293425 5.112390 2.331534 0.000000 21 C 5.459870 4.650570 5.459799 1.457017 1.457017 22 H 5.756751 4.834570 5.756689 2.084221 2.084222 23 H 6.356040 5.625124 6.355968 2.083468 2.083467 21 22 23 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.098506 1.862711 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): 1.7764359 0.9642945 0.9197796 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 374.3056090274 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 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) = -0.517644057079E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003530960 0.000006234 -0.002003137 2 6 -0.003989659 -0.000113374 0.002001522 3 6 -0.003989107 0.000113337 0.002001178 4 6 0.003531006 -0.000006300 -0.002003157 5 1 0.000299470 0.000001134 -0.000173891 6 1 0.000299502 -0.000001140 -0.000173914 7 6 -0.001956293 -0.000014074 0.000836971 8 1 0.000058804 -0.000007105 0.000156459 9 1 -0.000156870 0.000029706 -0.000173515 10 6 -0.001955856 0.000014029 0.000836669 11 1 0.000058882 0.000007206 0.000156417 12 1 -0.000156828 -0.000029827 -0.000173563 13 1 -0.000577005 -0.000012415 0.000312928 14 1 -0.000577088 0.000012420 0.000312966 15 6 -0.001066849 0.000036420 0.000300807 16 1 -0.000036330 -0.000002197 -0.000008277 17 6 -0.001067077 -0.000036438 0.000300995 18 1 -0.000036361 0.000002194 -0.000008257 19 8 0.003180281 0.000018184 -0.001393858 20 8 0.003180033 -0.000018139 -0.001393538 21 6 0.001334543 0.000000118 0.000139079 22 1 -0.000054907 -0.000000016 -0.000029587 23 1 0.000146751 0.000000044 0.000178704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989659 RMS 0.001271674 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234192 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41115 # 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 0.910577 -0.672509 -1.201158 2 6 0 -1.450618 -1.419595 0.301524 3 6 0 -1.450832 1.419577 0.301136 4 6 0 0.910495 0.672202 -1.201346 5 1 0 0.422936 -1.450275 -1.747006 6 1 0 0.422752 1.449756 -1.747406 7 6 0 -0.793449 -0.771124 1.483322 8 1 0 -1.299924 -1.134678 2.402422 9 1 0 0.251754 -1.145947 1.550495 10 6 0 -0.793543 0.771528 1.483099 11 1 0 -1.300026 1.135286 2.402113 12 1 0 0.251618 1.146498 1.550122 13 1 0 -1.399609 2.507522 0.292369 14 1 0 -1.399223 -2.507535 0.293051 15 6 0 -2.071455 0.730567 -0.669525 16 1 0 -2.574691 1.223022 -1.497841 17 6 0 -2.071341 -0.730944 -0.669328 18 1 0 -2.574491 -1.223701 -1.497517 19 8 0 1.763940 -1.165708 -0.196994 20 8 0 1.763803 1.165785 -0.197324 21 6 0 2.404845 0.000160 0.397111 22 1 0 2.200479 0.000300 1.474484 23 1 0 3.463993 0.000182 0.105771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.896797 0.000000 3 C 3.494276 2.839172 0.000000 4 C 1.344711 3.494151 2.896875 0.000000 5 H 1.068019 2.776260 3.992736 2.245076 0.000000 6 H 2.245076 3.992593 2.776283 1.068019 2.900031 7 C 3.181173 1.499677 2.574662 3.491999 3.517933 8 H 4.252729 2.125478 3.310951 4.597599 4.503954 9 H 2.868761 2.129056 3.322891 3.363366 3.315936 10 C 3.492063 2.574662 1.499677 3.181172 4.104851 11 H 4.597658 3.310977 2.125481 4.252737 5.183523 12 H 3.363414 3.322865 2.129054 2.868737 4.200432 13 H 4.204781 3.927459 1.089186 3.306988 4.810913 14 H 3.306835 1.089186 3.927459 4.204610 2.932557 15 C 3.338229 2.439584 1.342420 3.029565 3.484110 16 H 3.978461 3.388906 2.130261 3.540881 4.024222 17 C 3.029537 1.342420 2.439585 3.338144 2.810737 18 H 3.540811 2.130262 3.388906 3.978353 3.016314 19 O 1.407060 3.262876 4.155308 2.261637 2.069253 20 O 2.261637 4.155182 3.262935 1.407060 3.323132 21 C 2.289058 4.109676 4.109769 2.289058 3.260210 22 H 3.045584 4.089308 4.089396 3.045584 3.954975 23 H 2.946271 5.119325 5.119409 2.946272 3.845080 6 7 8 9 10 6 H 0.000000 7 C 4.104759 0.000000 8 H 5.183433 1.110601 0.000000 9 H 4.200364 1.112409 1.770201 0.000000 10 C 3.517886 1.542652 2.176051 2.184925 0.000000 11 H 4.503927 2.176051 2.269965 2.887438 1.110600 12 H 3.315862 2.184925 2.887466 2.292444 1.112410 13 H 2.932670 3.540525 4.210449 4.202108 2.190623 14 H 4.810738 2.190623 2.518738 2.482098 3.540524 15 C 2.810716 2.919438 3.675766 3.721168 2.503702 16 H 3.016348 4.004594 4.732424 4.784679 3.501762 17 C 3.483992 2.503702 3.192763 3.239847 2.919440 18 H 4.024088 3.501762 4.103897 4.157413 4.004595 19 O 3.323133 3.085352 4.018107 2.311020 3.621645 20 O 2.069253 3.621563 4.630036 3.268832 3.085333 21 C 3.260210 3.464653 4.362848 2.698084 3.464688 22 H 3.954973 3.091727 3.795005 2.262120 3.091769 23 H 3.845085 4.540746 5.409013 3.703960 4.540773 11 12 13 14 15 11 H 0.000000 12 H 1.770202 0.000000 13 H 2.518724 2.482112 0.000000 14 H 4.210478 4.202077 5.015057 0.000000 15 C 3.192783 3.239830 2.129364 3.444380 0.000000 16 H 4.103914 4.157398 2.497121 4.301869 1.087137 17 C 3.675799 3.721140 3.444380 2.129364 1.461511 18 H 4.732462 4.784646 4.301868 2.497122 2.181233 19 O 4.630099 3.268918 4.872385 3.470769 4.304578 20 O 4.018091 2.310983 3.470912 4.872214 3.888649 21 C 4.362868 2.698131 4.557599 4.557444 4.659235 22 H 3.795026 2.262200 4.543588 4.543443 4.835233 23 H 5.409023 3.703990 5.475053 5.474905 5.636997 16 17 18 19 20 16 H 0.000000 17 C 2.181233 0.000000 18 H 2.446723 1.087137 0.000000 19 O 5.120737 3.888637 4.529537 0.000000 20 O 4.529586 4.304497 5.120638 2.331493 0.000000 21 C 5.466445 4.659189 5.466374 1.457041 1.457041 22 H 5.756041 4.835193 5.755980 2.084222 2.084223 23 H 6.366523 5.636954 6.366452 2.083542 2.083542 21 22 23 21 C 0.000000 22 H 1.096585 0.000000 23 H 1.098487 1.862752 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): 1.7727980 0.9560244 0.9131214 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 373.7765806658 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000356 0.000000 0.000217 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) = -0.525333736444E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003106918 0.000004353 -0.001683051 2 6 -0.003473964 -0.000074135 0.001695813 3 6 -0.003473487 0.000074103 0.001695525 4 6 0.003106959 -0.000004388 -0.001683066 5 1 0.000266054 0.000001014 -0.000148759 6 1 0.000266079 -0.000001017 -0.000148775 7 6 -0.001845966 -0.000012481 0.000761492 8 1 0.000025598 -0.000006143 0.000130512 9 1 -0.000151544 0.000025650 -0.000133671 10 6 -0.001845577 0.000012432 0.000761229 11 1 0.000025670 0.000006225 0.000130475 12 1 -0.000151505 -0.000025754 -0.000133715 13 1 -0.000488424 -0.000015833 0.000259252 14 1 -0.000488497 0.000015836 0.000259282 15 6 -0.001087839 0.000029509 0.000328687 16 1 -0.000047048 -0.000001762 0.000000128 17 6 -0.001088035 -0.000029528 0.000328841 18 1 -0.000047073 0.000001759 0.000000145 19 8 0.003022523 0.000008066 -0.001328470 20 8 0.003022327 -0.000008034 -0.001328219 21 6 0.001262248 0.000000104 0.000103570 22 1 -0.000050424 -0.000000014 -0.000033447 23 1 0.000135006 0.000000038 0.000166220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473964 RMS 0.001140803 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113062 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66882 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923068 -0.672482 -1.207783 2 6 0 -1.464452 -1.419844 0.308260 3 6 0 -1.464664 1.419826 0.307871 4 6 0 0.922987 0.672175 -1.207971 5 1 0 0.435543 -1.450182 -1.753841 6 1 0 0.435360 1.449663 -1.754241 7 6 0 -0.801131 -0.771115 1.486389 8 1 0 -1.299794 -1.135217 2.409329 9 1 0 0.245171 -1.144989 1.544601 10 6 0 -0.801223 0.771519 1.486165 11 1 0 -1.299893 1.135829 2.409019 12 1 0 0.245037 1.145535 1.544225 13 1 0 -1.422353 2.508177 0.304389 14 1 0 -1.421970 -2.508190 0.305072 15 6 0 -2.076220 0.730600 -0.668174 16 1 0 -2.577445 1.222974 -1.497782 17 6 0 -2.076107 -0.730978 -0.667977 18 1 0 -2.577246 -1.223653 -1.497457 19 8 0 1.773379 -1.165711 -0.201144 20 8 0 1.773241 1.165788 -0.201473 21 6 0 2.410106 0.000161 0.397484 22 1 0 2.197960 0.000300 1.473402 23 1 0 3.471289 0.000184 0.113750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925267 0.000000 3 C 3.517986 2.839670 0.000000 4 C 1.344657 3.517863 2.925343 0.000000 5 H 1.068025 2.804133 4.012279 2.244989 0.000000 6 H 2.244989 4.012140 2.804155 1.068025 2.899845 7 C 3.200181 1.499611 2.574763 3.509308 3.534061 8 H 4.270684 2.126644 3.312333 4.614355 4.521347 9 H 2.873747 2.127650 3.321341 3.367219 3.317996 10 C 3.509370 2.574763 1.499611 3.200178 4.118639 11 H 4.614412 3.312361 2.126647 4.270689 5.198903 12 H 3.367263 3.321315 2.127648 2.873720 4.201342 13 H 4.231342 3.928249 1.089179 3.340472 4.832876 14 H 3.340323 1.089179 3.928249 4.231175 2.967972 15 C 3.354929 2.439691 1.342273 3.047956 3.499062 16 H 3.991296 3.388957 2.130121 3.555333 4.036016 17 C 3.047928 1.342273 2.439692 3.354846 2.829265 18 H 3.555264 2.130121 3.388957 3.991190 3.032152 19 O 1.406992 3.287495 4.174808 2.261569 2.069202 20 O 2.261568 4.174684 3.287552 1.406991 3.323038 21 C 2.289238 4.127539 4.127629 2.289238 3.260459 22 H 3.044131 4.097270 4.097356 3.044131 3.952860 23 H 2.948281 5.139636 5.139718 2.948282 3.848014 6 7 8 9 10 6 H 0.000000 7 C 4.118549 0.000000 8 H 5.198815 1.110429 0.000000 9 H 4.201279 1.112618 1.770527 0.000000 10 C 3.534013 1.542634 2.176338 2.184344 0.000000 11 H 4.521319 2.176337 2.271046 2.887312 1.110429 12 H 3.317920 2.184344 2.887341 2.290524 1.112619 13 H 2.968082 3.540735 4.209527 4.202902 2.190521 14 H 4.832706 2.190521 2.515527 2.484775 3.540734 15 C 2.829245 2.919442 3.681730 3.715247 2.503691 16 H 3.032186 4.004618 4.739090 4.778127 3.501816 17 C 3.498947 2.503691 3.199356 3.233455 2.919444 18 H 4.035883 3.501816 4.111288 4.150463 4.004619 19 O 3.323039 3.103478 4.032355 2.320231 3.637094 20 O 2.069202 3.637014 4.642678 3.274670 3.103456 21 C 3.260460 3.477445 4.370350 2.704475 3.477478 22 H 3.952858 3.096739 3.794685 2.264981 3.096779 23 H 3.848018 4.553308 5.414984 3.710336 4.553334 11 12 13 14 15 11 H 0.000000 12 H 1.770528 0.000000 13 H 2.515513 2.484789 0.000000 14 H 4.209557 4.202871 5.016368 0.000000 15 C 3.199377 3.233437 2.129131 3.444563 0.000000 16 H 4.111305 4.150447 2.496759 4.301975 1.087156 17 C 3.681763 3.715218 3.444563 2.129132 1.461578 18 H 4.739129 4.778093 4.301975 2.496760 2.181248 19 O 4.642740 3.274752 4.895480 3.502679 4.316657 20 O 4.032334 2.320190 3.502817 4.895312 3.901993 21 C 4.370367 2.704519 4.581109 4.580957 4.668650 22 H 3.794704 2.265058 4.556611 4.556469 4.836145 23 H 5.414991 3.710363 5.502192 5.502048 5.649759 16 17 18 19 20 16 H 0.000000 17 C 2.181248 0.000000 18 H 2.446627 1.087156 0.000000 19 O 5.129986 3.901983 4.540014 0.000000 20 O 4.540062 4.316576 5.129888 2.331500 0.000000 21 C 5.473844 4.668605 5.473774 1.457064 1.457064 22 H 5.755637 4.836105 5.755576 2.084215 2.084216 23 H 6.378044 5.649717 6.377974 2.083595 2.083595 21 22 23 21 C 0.000000 22 H 1.096633 0.000000 23 H 1.098460 1.862799 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): 1.7694728 0.9476445 0.9062751 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 373.2418038531 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 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) = -0.532167761507E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-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 0.002729541 0.000002972 -0.001405917 2 6 -0.003009799 -0.000047291 0.001423402 3 6 -0.003009381 0.000047259 0.001423161 4 6 0.002729567 -0.000002982 -0.001405916 5 1 0.000234932 0.000000864 -0.000125672 6 1 0.000234953 -0.000000865 -0.000125685 7 6 -0.001726256 -0.000010747 0.000684633 8 1 -0.000001274 -0.000005243 0.000108310 9 1 -0.000143899 0.000021790 -0.000099825 10 6 -0.001725911 0.000010696 0.000684403 11 1 -0.000001210 0.000005310 0.000108278 12 1 -0.000143865 -0.000021878 -0.000099866 13 1 -0.000409395 -0.000016387 0.000211840 14 1 -0.000409458 0.000016390 0.000211866 15 6 -0.001104247 0.000023221 0.000347596 16 1 -0.000056859 -0.000001436 0.000007202 17 6 -0.001104410 -0.000023242 0.000347722 18 1 -0.000056880 0.000001434 0.000007216 19 8 0.002849649 0.000001389 -0.001244878 20 8 0.002849499 -0.000001363 -0.001244681 21 6 0.001194781 0.000000090 0.000071163 22 1 -0.000043608 -0.000000012 -0.000036381 23 1 0.000123530 0.000000033 0.000152027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009799 RMS 0.001022051 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916534 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92650 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935422 -0.672460 -1.213994 2 6 0 -1.477923 -1.420020 0.314597 3 6 0 -1.478134 1.420002 0.314206 4 6 0 0.935340 0.672152 -1.214182 5 1 0 0.448044 -1.450093 -1.760295 6 1 0 0.447863 1.449574 -1.760696 7 6 0 -0.809183 -0.771109 1.489480 8 1 0 -1.300912 -1.135715 2.415751 9 1 0 0.238057 -1.144064 1.539698 10 6 0 -0.809274 0.771513 1.489255 11 1 0 -1.301008 1.136331 2.415439 12 1 0 0.237925 1.144606 1.539320 13 1 0 -1.443744 2.508627 0.315386 14 1 0 -1.443364 -2.508640 0.316071 15 6 0 -2.081637 0.730626 -0.666562 16 1 0 -2.581063 1.222931 -1.497319 17 6 0 -2.081524 -0.731004 -0.666364 18 1 0 -2.580865 -1.223610 -1.496993 19 8 0 1.783359 -1.165734 -0.205492 20 8 0 1.783221 1.165811 -0.205821 21 6 0 2.415716 0.000161 0.397753 22 1 0 2.195556 0.000299 1.472113 23 1 0 3.478933 0.000185 0.121871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952909 0.000000 3 C 3.541051 2.840022 0.000000 4 C 1.344612 3.540931 2.952983 0.000000 5 H 1.068033 2.831154 4.031273 2.244911 0.000000 6 H 2.244911 4.031137 2.831176 1.068034 2.899667 7 C 3.219030 1.499550 2.574826 3.526493 3.550025 8 H 4.288455 2.127677 3.313546 4.630942 4.538396 9 H 2.879506 2.126409 3.319875 3.371751 3.320799 10 C 3.526553 2.574827 1.499550 3.219025 4.132307 11 H 4.630997 3.313574 2.127680 4.288457 5.213974 12 H 3.371791 3.319848 2.126406 2.879475 4.202865 13 H 4.256612 3.928796 1.089169 3.372278 4.853739 14 H 3.372133 1.089169 3.928796 4.256448 3.001540 15 C 3.372088 2.439759 1.342148 3.066832 3.514409 16 H 4.004803 3.388974 2.130003 3.570520 4.048419 17 C 3.066805 1.342148 2.439759 3.372006 2.848243 18 H 3.570453 2.130003 3.388974 4.004697 3.048756 19 O 1.406909 3.312267 4.194455 2.261508 2.069139 20 O 2.261508 4.194332 3.312321 1.406909 3.322957 21 C 2.289414 4.145390 4.145478 2.289415 3.260696 22 H 3.042321 4.105071 4.105155 3.042320 3.950430 23 H 2.950667 5.159899 5.159979 2.950668 3.851253 6 7 8 9 10 6 H 0.000000 7 C 4.132220 0.000000 8 H 5.213889 1.110276 0.000000 9 H 4.202806 1.112802 1.770865 0.000000 10 C 3.549977 1.542622 2.176608 2.183776 0.000000 11 H 4.538367 2.176608 2.272046 2.887186 1.110276 12 H 3.320721 2.183777 2.887215 2.288669 1.112803 13 H 3.001647 3.540881 4.208701 4.203515 2.190453 14 H 4.853572 2.190453 2.512741 2.487269 3.540881 15 C 2.848224 2.919394 3.686925 3.709855 2.503622 16 H 3.048790 4.004587 4.744904 4.772166 3.501805 17 C 3.514296 2.503622 3.205086 3.227659 2.919396 18 H 4.048289 3.501805 4.117714 4.144170 4.004589 19 O 3.322957 3.122488 4.047782 2.331119 3.653332 20 O 2.069139 3.653254 4.656344 3.281751 3.122464 21 C 3.260697 3.490945 4.379025 2.712100 3.490977 22 H 3.950428 3.102230 3.795560 2.268466 3.102268 23 H 3.851256 4.566529 5.422091 3.717905 4.566553 11 12 13 14 15 11 H 0.000000 12 H 1.770866 0.000000 13 H 2.512727 2.487284 0.000000 14 H 4.208732 4.203483 5.017268 0.000000 15 C 3.205107 3.227640 2.128948 3.444678 0.000000 16 H 4.117732 4.144153 2.496479 4.302019 1.087174 17 C 3.686958 3.709825 3.444678 2.128948 1.461630 18 H 4.744943 4.772130 4.302018 2.496481 2.181258 19 O 4.656404 3.281830 4.917971 3.533718 4.329776 20 O 4.047757 2.331074 3.533852 4.917806 3.916477 21 C 4.379038 2.712140 4.603761 4.603613 4.678945 22 H 3.795575 2.268540 4.568832 4.568692 4.837529 23 H 5.422095 3.717929 5.528334 5.528194 5.663489 16 17 18 19 20 16 H 0.000000 17 C 2.181257 0.000000 18 H 2.446541 1.087174 0.000000 19 O 5.140303 3.916467 4.551678 0.000000 20 O 4.551725 4.329695 5.140205 2.331546 0.000000 21 C 5.482176 4.678901 5.482107 1.457083 1.457084 22 H 5.755731 4.837489 5.755671 2.084202 2.084203 23 H 6.390652 5.663447 6.390583 2.083629 2.083628 21 22 23 21 C 0.000000 22 H 1.096686 0.000000 23 H 1.098427 1.862850 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): 1.7664707 0.9391734 0.8992508 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 372.7020452254 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538235023927E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002394322 0.000001952 -0.001166420 2 6 -0.002596300 -0.000029607 0.001183549 3 6 -0.002595942 0.000029575 0.001183350 4 6 0.002394348 -0.000001943 -0.001166424 5 1 0.000206347 0.000000702 -0.000104819 6 1 0.000206360 -0.000000701 -0.000104825 7 6 -0.001599009 -0.000008942 0.000607084 8 1 -0.000021972 -0.000004403 0.000089379 9 1 -0.000134529 0.000018179 -0.000071933 10 6 -0.001598700 0.000008888 0.000606881 11 1 -0.000021914 0.000004457 0.000089352 12 1 -0.000134499 -0.000018254 -0.000071971 13 1 -0.000340053 -0.000015009 0.000170720 14 1 -0.000340108 0.000015012 0.000170741 15 6 -0.001113602 0.000017530 0.000357372 16 1 -0.000065501 -0.000001164 0.000012965 17 6 -0.001113739 -0.000017553 0.000357477 18 1 -0.000065518 0.000001161 0.000012976 19 8 0.002665175 -0.000002504 -0.001147598 20 8 0.002665069 0.000002531 -0.001147447 21 6 0.001132063 0.000000077 0.000041410 22 1 -0.000034928 -0.000000013 -0.000038281 23 1 0.000112629 0.000000030 0.000136461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665175 RMS 0.000914319 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670659 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18417 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947631 -0.672442 -1.219780 2 6 0 -1.491004 -1.420142 0.320503 3 6 0 -1.491212 1.420124 0.320112 4 6 0 0.947549 0.672135 -1.219968 5 1 0 0.460389 -1.450010 -1.766313 6 1 0 0.460208 1.449491 -1.766715 7 6 0 -0.817548 -0.771107 1.492550 8 1 0 -1.303223 -1.136166 2.421674 9 1 0 0.230486 -1.143180 1.535755 10 6 0 -0.817638 0.771510 1.492324 11 1 0 -1.303315 1.136785 2.421361 12 1 0 0.230356 1.143717 1.535375 13 1 0 -1.463710 2.508921 0.325316 14 1 0 -1.463333 -2.508934 0.326003 15 6 0 -2.087753 0.730646 -0.664691 16 1 0 -2.585637 1.222891 -1.496430 17 6 0 -2.087642 -0.731024 -0.664493 18 1 0 -2.585440 -1.223571 -1.496104 19 8 0 1.793835 -1.165772 -0.209980 20 8 0 1.793696 1.165849 -0.210308 21 6 0 2.421710 0.000161 0.397898 22 1 0 2.193443 0.000298 1.470621 23 1 0 3.486921 0.000187 0.129979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.979676 0.000000 3 C 3.563433 2.840266 0.000000 4 C 1.344576 3.563316 2.979747 0.000000 5 H 1.068043 2.857207 4.049640 2.244842 0.000000 6 H 2.244842 4.049507 2.857228 1.068043 2.899501 7 C 3.237642 1.499494 2.574864 3.543482 3.565701 8 H 4.305992 2.128573 3.314591 4.647309 4.555004 9 H 2.885978 2.125341 3.318517 3.376915 3.324253 10 C 3.543540 2.574864 1.499494 3.237636 4.145747 11 H 4.647361 3.314620 2.128575 4.305992 5.228649 12 H 3.376951 3.318489 2.125338 2.885944 4.204935 13 H 4.280532 3.929161 1.089157 3.402331 4.873418 14 H 3.402190 1.089157 3.929161 4.280371 3.033119 15 C 3.389740 2.439797 1.342042 3.086231 3.530136 16 H 4.019055 3.388967 2.129904 3.586526 4.061466 17 C 3.086204 1.342042 2.439797 3.389659 2.867649 18 H 3.586459 2.129904 3.388967 4.018951 3.066164 19 O 1.406816 3.337107 4.214189 2.261454 2.069068 20 O 2.261454 4.214068 3.337158 1.406816 3.322887 21 C 2.289583 4.163242 4.163329 2.289583 3.260919 22 H 3.040211 4.112855 4.112938 3.040211 3.947735 23 H 2.953350 5.180094 5.180172 2.953351 3.854724 6 7 8 9 10 6 H 0.000000 7 C 4.145663 0.000000 8 H 5.228566 1.110144 0.000000 9 H 4.204880 1.112960 1.771204 0.000000 10 C 3.565653 1.542617 2.176858 2.183228 0.000000 11 H 4.554972 2.176857 2.272950 2.887054 1.110143 12 H 3.324173 2.183229 2.887084 2.286897 1.112961 13 H 3.033223 3.540980 4.207984 4.203963 2.190414 14 H 4.873254 2.190414 2.510371 2.489540 3.540980 15 C 2.867630 2.919310 3.691357 3.705053 2.503513 16 H 3.066198 4.004518 4.749871 4.766863 3.501745 17 C 3.530025 2.503513 3.209965 3.222526 2.919311 18 H 4.061338 3.501745 4.123191 4.138607 4.004519 19 O 3.322888 3.142242 4.064264 2.343536 3.670243 20 O 2.069069 3.670166 4.670921 3.289981 3.142216 21 C 3.260919 3.505126 4.388853 2.720921 3.505156 22 H 3.947734 3.108314 3.797726 2.272660 3.108351 23 H 3.854727 4.580387 5.430344 3.726642 4.580409 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 H 2.510356 2.489555 0.000000 14 H 4.208016 4.203930 5.017855 0.000000 15 C 3.209986 3.222507 2.128804 3.444743 0.000000 16 H 4.123209 4.138590 2.496267 4.302016 1.087191 17 C 3.691391 3.705022 3.444743 2.128804 1.461670 18 H 4.749911 4.766826 4.302016 2.496268 2.181262 19 O 4.670980 3.290056 4.939788 3.563776 4.343948 20 O 4.064234 2.343487 3.563906 4.939625 3.932113 21 C 4.388863 2.720956 4.625541 4.625396 4.690199 22 H 3.797739 2.272732 4.580358 4.580219 4.839587 23 H 5.430344 3.726662 5.553435 5.553299 5.678210 16 17 18 19 20 16 H 0.000000 17 C 2.181262 0.000000 18 H 2.446462 1.087191 0.000000 19 O 5.151741 3.932104 4.564593 0.000000 20 O 4.564638 4.343868 5.151644 2.331621 0.000000 21 C 5.491545 4.690155 5.491477 1.457101 1.457101 22 H 5.756538 4.839548 5.756478 2.084184 2.084185 23 H 6.404387 5.678169 6.404319 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096740 0.000000 23 H 1.098388 1.862902 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): 1.7638042 0.9306330 0.8920628 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 372.1583787405 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 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) = -0.543617064889E-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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-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 0.002096978 0.000001189 -0.000959793 2 6 -0.002232197 -0.000018471 0.000975031 3 6 -0.002231890 0.000018438 0.000974864 4 6 0.002096996 -0.000001162 -0.000959790 5 1 0.000180382 0.000000545 -0.000086234 6 1 0.000180392 -0.000000543 -0.000086238 7 6 -0.001466510 -0.000007180 0.000529665 8 1 -0.000036816 -0.000003627 0.000073267 9 1 -0.000124018 0.000014871 -0.000049820 10 6 -0.001466233 0.000007125 0.000529488 11 1 -0.000036762 0.000003671 0.000073244 12 1 -0.000123990 -0.000014936 -0.000049855 13 1 -0.000280286 -0.000012543 0.000135715 14 1 -0.000280332 0.000012544 0.000135734 15 6 -0.001113892 0.000012495 0.000358509 16 1 -0.000072714 -0.000000928 0.000017458 17 6 -0.001114007 -0.000012522 0.000358593 18 1 -0.000072727 0.000000926 0.000017466 19 8 0.002473036 -0.000004312 -0.001041169 20 8 0.002472958 0.000004337 -0.001041051 21 6 0.001073939 0.000000067 0.000014052 22 1 -0.000024902 -0.000000010 -0.000039060 23 1 0.000102597 0.000000025 0.000119923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473036 RMS 0.000816661 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411979 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44184 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959685 -0.672427 -1.225124 2 6 0 -1.503683 -1.420226 0.325958 3 6 0 -1.503889 1.420207 0.325566 4 6 0 0.959603 0.672120 -1.225312 5 1 0 0.472532 -1.449934 -1.771845 6 1 0 0.472353 1.449415 -1.772246 7 6 0 -0.826158 -0.771106 1.495548 8 1 0 -1.306621 -1.136563 2.427089 9 1 0 0.222545 -1.142346 1.532690 10 6 0 -0.826245 0.771509 1.495320 11 1 0 -1.306709 1.137185 2.426775 12 1 0 0.222418 1.142880 1.532307 13 1 0 -1.482235 2.509102 0.334163 14 1 0 -1.481861 -2.509115 0.334851 15 6 0 -2.094607 0.730661 -0.662570 16 1 0 -2.591243 1.222855 -1.495106 17 6 0 -2.094496 -0.731039 -0.662372 18 1 0 -2.591048 -1.223535 -1.494780 19 8 0 1.804754 -1.165818 -0.214541 20 8 0 1.804616 1.165896 -0.214868 21 6 0 2.428127 0.000162 0.397900 22 1 0 2.191816 0.000298 1.468935 23 1 0 3.495253 0.000189 0.137900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005535 0.000000 3 C 3.585102 2.840433 0.000000 4 C 1.344548 3.584987 3.005604 0.000000 5 H 1.068053 2.882202 4.067319 2.244783 0.000000 6 H 2.244783 4.067188 2.882222 1.068053 2.899349 7 C 3.255922 1.499445 2.574884 3.560186 3.580957 8 H 4.323219 2.129330 3.315476 4.663382 4.571064 9 H 2.893050 2.124448 3.317288 3.382620 3.328220 10 C 3.560241 2.574885 1.499445 3.255914 4.158846 11 H 4.663433 3.315506 2.129333 4.323216 5.242832 12 H 3.382651 3.317259 2.124445 2.893012 4.207453 13 H 4.303078 3.929395 1.089144 3.430603 4.891865 14 H 3.430465 1.089144 3.929395 4.302920 3.062628 15 C 3.407906 2.439814 1.341952 3.106173 3.546222 16 H 4.034114 3.388944 2.129821 3.603417 4.075182 17 C 3.106147 1.341952 2.439815 3.407826 2.887451 18 H 3.603351 2.129821 3.388944 4.034011 3.084403 19 O 1.406718 3.361937 4.233954 2.261406 2.068993 20 O 2.261406 4.233835 3.361986 1.406718 3.322828 21 C 2.289740 4.181125 4.181209 2.289740 3.261123 22 H 3.037871 4.120800 4.120882 3.037871 3.944840 23 H 2.956240 5.200222 5.200298 2.956241 3.858345 6 7 8 9 10 6 H 0.000000 7 C 4.158764 0.000000 8 H 5.242751 1.110032 0.000000 9 H 4.207402 1.113093 1.771533 0.000000 10 C 3.580908 1.542615 2.177083 2.182705 0.000000 11 H 4.571031 2.177083 2.273748 2.886913 1.110032 12 H 3.328138 2.182706 2.886945 2.285226 1.113094 13 H 3.062729 3.541047 4.207380 4.204261 2.190396 14 H 4.891704 2.190396 2.508399 2.491561 3.541047 15 C 2.887433 2.919202 3.695056 3.700880 2.503378 16 H 3.084438 4.004425 4.754022 4.762261 3.501654 17 C 3.546112 2.503378 3.214026 3.218097 2.919203 18 H 4.075055 3.501654 4.127756 4.133820 4.004426 19 O 3.322828 3.162578 4.081631 2.357276 3.687685 20 O 2.068993 3.687610 4.686261 3.299225 3.162549 21 C 3.261123 3.519951 4.399783 2.730872 3.519978 22 H 3.944838 3.115115 3.801259 2.277659 3.115150 23 H 3.858347 4.594855 5.439723 3.736502 4.594875 11 12 13 14 15 11 H 0.000000 12 H 1.771534 0.000000 13 H 2.508383 2.491576 0.000000 14 H 4.207413 4.204228 5.018216 0.000000 15 C 3.214047 3.218076 2.128692 3.444772 0.000000 16 H 4.127774 4.133802 2.496108 4.301985 1.087207 17 C 3.695090 3.700848 3.444772 2.128692 1.461699 18 H 4.754063 4.762222 4.301984 2.496109 2.181262 19 O 4.686318 3.299296 4.960888 3.592787 4.359172 20 O 4.081598 2.357223 3.592913 4.960728 3.948899 21 C 4.399790 2.730904 4.646480 4.646338 4.702484 22 H 3.801269 2.277727 4.591346 4.591209 4.842537 23 H 5.439720 3.736518 5.577504 5.577371 5.693934 16 17 18 19 20 16 H 0.000000 17 C 2.181262 0.000000 18 H 2.446390 1.087207 0.000000 19 O 5.164340 3.948891 4.578801 0.000000 20 O 4.578846 4.359093 5.164243 2.331714 0.000000 21 C 5.502048 4.702441 5.501980 1.457116 1.457116 22 H 5.758285 4.842498 5.758225 2.084162 2.084163 23 H 6.419273 5.693894 6.419206 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098343 1.862955 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): 1.7614880 0.9220478 0.8847287 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 371.6121550420 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548388146573E-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001833497 0.000000609 -0.000781763 2 6 -0.001915504 -0.000011819 0.000796120 3 6 -0.001915243 0.000011783 0.000795983 4 6 0.001833515 -0.000000571 -0.000781763 5 1 0.000156995 0.000000401 -0.000069844 6 1 0.000157004 -0.000000398 -0.000069847 7 6 -0.001331318 -0.000005586 0.000453280 8 1 -0.000046303 -0.000002916 0.000059562 9 1 -0.000112895 0.000011929 -0.000033144 10 6 -0.001331068 0.000005530 0.000453122 11 1 -0.000046253 0.000002951 0.000059544 12 1 -0.000112870 -0.000011984 -0.000033178 13 1 -0.000229739 -0.000009687 0.000106498 14 1 -0.000229777 0.000009688 0.000106514 15 6 -0.001103828 0.000008246 0.000351961 16 1 -0.000078307 -0.000000722 0.000020758 17 6 -0.001103921 -0.000008275 0.000352028 18 1 -0.000078317 0.000000719 0.000020764 19 8 0.002277315 -0.000004690 -0.000929926 20 8 0.002277261 0.000004720 -0.000929830 21 6 0.001020162 0.000000056 -0.000011026 22 1 -0.000014071 -0.000000009 -0.000038675 23 1 0.000093666 0.000000021 0.000102863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277315 RMS 0.000728251 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175832 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69951 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971571 -0.672416 -1.230006 2 6 0 -1.515966 -1.420284 0.330952 3 6 0 -1.516171 1.420264 0.330559 4 6 0 0.971490 0.672109 -1.230193 5 1 0 0.484434 -1.449865 -1.776842 6 1 0 0.484255 1.449347 -1.777244 7 6 0 -0.834932 -0.771108 1.498414 8 1 0 -1.310955 -1.136905 2.431992 9 1 0 0.214330 -1.141570 1.530372 10 6 0 -0.835018 0.771510 1.498186 11 1 0 -1.311039 1.137530 2.431677 12 1 0 0.214205 1.142099 1.529986 13 1 0 -1.499361 2.509206 0.341947 14 1 0 -1.498990 -2.509220 0.342637 15 6 0 -2.102219 0.730671 -0.660218 16 1 0 -2.597938 1.222822 -1.493347 17 6 0 -2.102108 -0.731050 -0.660019 18 1 0 -2.597743 -1.223503 -1.493019 19 8 0 1.816060 -1.165869 -0.219107 20 8 0 1.815921 1.165947 -0.219434 21 6 0 2.435011 0.000162 0.397736 22 1 0 2.190888 0.000297 1.467070 23 1 0 3.503937 0.000191 0.145442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030468 0.000000 3 C 3.606041 2.840548 0.000000 4 C 1.344525 3.605928 3.030535 0.000000 5 H 1.068064 2.906075 4.084263 2.244732 0.000000 6 H 2.244733 4.084134 2.906094 1.068064 2.899212 7 C 3.273755 1.499401 2.574895 3.576498 3.595656 8 H 4.340035 2.129953 3.316210 4.679069 4.586464 9 H 2.900552 2.123726 3.316199 3.388723 3.332516 10 C 3.576551 2.574895 1.499401 3.273745 4.171483 11 H 4.679117 3.316240 2.129956 4.340029 5.256422 12 H 3.388750 3.316170 2.123724 2.900511 4.210275 13 H 4.324264 3.929540 1.089131 3.457117 4.909069 14 H 3.456982 1.089131 3.929540 4.324109 3.090047 15 C 3.426587 2.439819 1.341875 3.126657 3.562634 16 H 4.050022 3.388914 2.129750 3.621236 4.089578 17 C 3.126632 1.341875 2.439819 3.426508 2.907609 18 H 3.621171 2.129751 3.388914 4.049919 3.103484 19 O 1.406618 3.386692 4.253702 2.261362 2.068917 20 O 2.261362 4.253584 3.386739 1.406618 3.322777 21 C 2.289882 4.199088 4.199171 2.289882 3.261306 22 H 3.035373 4.129114 4.129194 3.035373 3.941817 23 H 2.959245 5.220305 5.220379 2.959246 3.862025 6 7 8 9 10 6 H 0.000000 7 C 4.171404 0.000000 8 H 5.256343 1.109942 0.000000 9 H 4.210229 1.113200 1.771845 0.000000 10 C 3.595606 1.542618 2.177282 2.182211 0.000000 11 H 4.586428 2.177281 2.274435 2.886762 1.109942 12 H 3.332431 2.182211 2.886795 2.283669 1.113201 13 H 3.090146 3.541093 4.206888 4.204433 2.190394 14 H 4.908910 2.190394 2.506793 2.493320 3.541093 15 C 2.907591 2.919083 3.698067 3.697346 2.503233 16 H 3.103518 4.004320 4.757407 4.758369 3.501548 17 C 3.562526 2.503233 3.217324 3.214378 2.919084 18 H 4.089452 3.501548 4.131469 4.129814 4.004321 19 O 3.322778 3.183312 4.099681 2.372088 3.705502 20 O 2.068918 3.705429 4.702184 3.309312 3.183281 21 C 3.261307 3.535375 4.411732 2.741868 3.535401 22 H 3.941816 3.122761 3.806206 2.283560 3.122794 23 H 3.862027 4.609904 5.450181 3.747420 4.609922 11 12 13 14 15 11 H 0.000000 12 H 1.771846 0.000000 13 H 2.506777 2.493337 0.000000 14 H 4.206922 4.204398 5.018426 0.000000 15 C 3.217346 3.214356 2.128605 3.444778 0.000000 16 H 4.131488 4.129795 2.495988 4.301937 1.087223 17 C 3.698103 3.697312 3.444778 2.128605 1.461721 18 H 4.757449 4.758328 4.301937 2.495989 2.181261 19 O 4.702239 3.309378 4.981263 3.620732 4.375426 20 O 4.099643 2.372031 3.620855 4.981105 3.966809 21 C 4.411736 2.741895 4.666658 4.666519 4.715863 22 H 3.806213 2.283625 4.602006 4.601872 4.846603 23 H 5.450174 3.747433 5.600604 5.600473 5.710663 16 17 18 19 20 16 H 0.000000 17 C 2.181261 0.000000 18 H 2.446325 1.087223 0.000000 19 O 5.178119 3.966801 4.594326 0.000000 20 O 4.594370 4.375347 5.178022 2.331816 0.000000 21 C 5.513771 4.715821 5.513704 1.457129 1.457129 22 H 5.761206 4.846565 5.761146 2.084138 2.084139 23 H 6.435319 5.710623 6.435253 2.083632 2.083631 21 22 23 21 C 0.000000 22 H 1.096846 0.000000 23 H 1.098296 1.863007 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): 1.7595387 0.9134436 0.8772686 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 371.0649489376 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552615456402E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.001600162 0.000000170 -0.000628555 2 6 -0.001643433 -0.000008037 0.000644581 3 6 -0.001643213 0.000008001 0.000644467 4 6 0.001600178 -0.000000118 -0.000628549 5 1 0.000136075 0.000000277 -0.000055510 6 1 0.000136081 -0.000000272 -0.000055512 7 6 -0.001196068 -0.000004250 0.000378900 8 1 -0.000051080 -0.000002266 0.000047914 9 1 -0.000101609 0.000009393 -0.000021402 10 6 -0.001195839 0.000004192 0.000378759 11 1 -0.000051034 0.000002295 0.000047897 12 1 -0.000101586 -0.000009440 -0.000021435 13 1 -0.000187805 -0.000006950 0.000082585 14 1 -0.000187836 0.000006950 0.000082598 15 6 -0.001082998 0.000004854 0.000339006 16 1 -0.000082183 -0.000000551 0.000022989 17 6 -0.001083072 -0.000004885 0.000339056 18 1 -0.000082189 0.000000549 0.000022993 19 8 0.002082055 -0.000004222 -0.000817822 20 8 0.002082018 0.000004251 -0.000817747 21 6 0.000970362 0.000000049 -0.000033812 22 1 -0.000002973 -0.000000008 -0.000037152 23 1 0.000085983 0.000000018 0.000085749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082055 RMS 0.000648371 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979070 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95718 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983273 -0.672407 -1.234401 2 6 0 -1.527880 -1.420324 0.335485 3 6 0 -1.528084 1.420305 0.335091 4 6 0 0.983192 0.672101 -1.234589 5 1 0 0.496054 -1.449805 -1.781259 6 1 0 0.495875 1.449287 -1.781661 7 6 0 -0.843785 -0.771110 1.501086 8 1 0 -1.316031 -1.137191 2.436386 9 1 0 0.205944 -1.140855 1.528624 10 6 0 -0.843870 0.771512 1.500857 11 1 0 -1.316111 1.137819 2.436069 12 1 0 0.205822 1.141380 1.528236 13 1 0 -1.515185 2.509263 0.348719 14 1 0 -1.514817 -2.509276 0.349410 15 6 0 -2.110594 0.730679 -0.657659 16 1 0 -2.605756 1.222793 -1.491161 17 6 0 -2.110483 -0.731057 -0.657459 18 1 0 -2.605561 -1.223473 -1.490834 19 8 0 1.827689 -1.165921 -0.223609 20 8 0 1.827550 1.165999 -0.223936 21 6 0 2.442408 0.000163 0.397382 22 1 0 2.190879 0.000297 1.465047 23 1 0 3.512984 0.000192 0.152408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054475 0.000000 3 C 3.626246 2.840629 0.000000 4 C 1.344508 3.626135 3.054539 0.000000 5 H 1.068075 2.928785 4.100439 2.244690 0.000000 6 H 2.244690 4.100312 2.928803 1.068075 2.899092 7 C 3.291014 1.499364 2.574900 3.592300 3.609651 8 H 4.356317 2.130453 3.316805 4.694254 4.601076 9 H 2.908263 2.123166 3.315254 3.395036 3.336905 10 C 3.592352 2.574900 1.499363 3.291003 4.183530 11 H 4.694299 3.316836 2.130456 4.356308 5.269307 12 H 3.395058 3.315224 2.123163 2.908217 4.213221 13 H 4.344144 3.929630 1.089119 3.481942 4.925049 14 H 3.481810 1.089119 3.929630 4.343991 3.115418 15 C 3.445765 2.439816 1.341810 3.147664 3.579329 16 H 4.066797 3.388882 2.129691 3.640005 4.104651 17 C 3.147639 1.341810 2.439816 3.445687 2.928064 18 H 3.639940 2.129691 3.388882 4.066695 3.123394 19 O 1.406519 3.411327 4.273397 2.261322 2.068844 20 O 2.261322 4.273281 3.411372 1.406519 3.322734 21 C 2.290009 4.217204 4.217285 2.290009 3.261468 22 H 3.032797 4.138024 4.138104 3.032797 3.938747 23 H 2.962274 5.240391 5.240464 2.962274 3.865673 6 7 8 9 10 6 H 0.000000 7 C 4.183453 0.000000 8 H 5.269230 1.109872 0.000000 9 H 4.213179 1.113284 1.772132 0.000000 10 C 3.609600 1.542623 2.177453 2.181749 0.000000 11 H 4.601038 2.177452 2.275011 2.886601 1.109872 12 H 3.336817 2.181750 2.886635 2.282235 1.113285 13 H 3.115514 3.541126 4.206500 4.204500 2.190402 14 H 4.924893 2.190402 2.505514 2.494823 3.541126 15 C 2.928047 2.918964 3.700457 3.694430 2.503087 16 H 3.123428 4.004214 4.760099 4.755164 3.501438 17 C 3.579223 2.503087 3.219934 3.211344 2.918965 18 H 4.104526 3.501438 4.134415 4.126562 4.004215 19 O 3.322735 3.204251 4.118176 2.387678 3.723527 20 O 2.068844 3.723456 4.718484 3.320037 3.204218 21 C 3.261469 3.551351 4.424587 2.753797 3.551374 22 H 3.938746 3.131382 3.812584 2.290466 3.131414 23 H 3.865675 4.625504 5.461647 3.759318 4.625519 11 12 13 14 15 11 H 0.000000 12 H 1.772133 0.000000 13 H 2.505498 2.494840 0.000000 14 H 4.206535 4.204464 5.018539 0.000000 15 C 3.219956 3.211322 2.128536 3.444771 0.000000 16 H 4.134434 4.126542 2.495898 4.301883 1.087239 17 C 3.700493 3.694395 3.444771 2.128537 1.461736 18 H 4.760142 4.755122 4.301882 2.495899 2.181258 19 O 4.718537 3.320098 5.000934 3.647643 4.392671 20 O 4.118134 2.387617 3.647763 5.000779 3.985799 21 C 4.424588 2.753821 4.686203 4.686066 4.730390 22 H 3.812587 2.290528 4.612593 4.612460 4.852010 23 H 5.461636 3.759327 5.622852 5.622724 5.728389 16 17 18 19 20 16 H 0.000000 17 C 2.181258 0.000000 18 H 2.446267 1.087239 0.000000 19 O 5.193080 3.985792 4.611169 0.000000 20 O 4.611213 4.392593 5.192984 2.331919 0.000000 21 C 5.526787 4.730348 5.526720 1.457141 1.457141 22 H 5.765533 4.851972 5.765473 2.084113 2.084114 23 H 6.452523 5.728351 6.452457 2.083609 2.083609 21 22 23 21 C 0.000000 22 H 1.096893 0.000000 23 H 1.098247 1.863058 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): 1.7579757 0.9048465 0.8697036 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 370.5185001162 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 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) = -0.556359495860E-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-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 0.001393603 -0.000000167 -0.000496811 2 6 -0.001412305 -0.000005948 0.000517750 3 6 -0.001412124 0.000005911 0.000517658 4 6 0.001393615 0.000000225 -0.000496806 5 1 0.000117434 0.000000177 -0.000043038 6 1 0.000117440 -0.000000171 -0.000043039 7 6 -0.001063292 -0.000003206 0.000307496 8 1 -0.000051921 -0.000001701 0.000038022 9 1 -0.000090504 0.000007281 -0.000013950 10 6 -0.001063081 0.000003150 0.000307367 11 1 -0.000051877 0.000001726 0.000038008 12 1 -0.000090483 -0.000007323 -0.000013982 13 1 -0.000153670 -0.000004646 0.000063393 14 1 -0.000153696 0.000004645 0.000063403 15 6 -0.001051924 0.000002350 0.000321083 16 1 -0.000084361 -0.000000416 0.000024303 17 6 -0.001051983 -0.000002383 0.000321120 18 1 -0.000084364 0.000000413 0.000024305 19 8 0.001891000 -0.000003365 -0.000708304 20 8 0.001890979 0.000003400 -0.000708238 21 6 0.000924035 0.000000042 -0.000054187 22 1 0.000007898 -0.000000007 -0.000034600 23 1 0.000079580 0.000000014 0.000069046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891000 RMS 0.000576386 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807622 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21486 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994770 -0.672400 -1.238283 2 6 0 -1.539469 -1.420355 0.339566 3 6 0 -1.539671 1.420335 0.339171 4 6 0 0.994689 0.672094 -1.238470 5 1 0 0.507350 -1.449753 -1.785047 6 1 0 0.507171 1.449235 -1.785449 7 6 0 -0.852626 -0.771114 1.503493 8 1 0 -1.321621 -1.137426 2.440275 9 1 0 0.197493 -1.140202 1.527231 10 6 0 -0.852709 0.771515 1.503263 11 1 0 -1.321698 1.138056 2.439957 12 1 0 0.197373 1.140724 1.526839 13 1 0 -1.529852 2.509292 0.354553 14 1 0 -1.529485 -2.509306 0.355245 15 6 0 -2.119724 0.730684 -0.654922 16 1 0 -2.614710 1.222767 -1.488568 17 6 0 -2.119614 -0.731062 -0.654722 18 1 0 -2.614516 -1.223448 -1.488240 19 8 0 1.839583 -1.165969 -0.227981 20 8 0 1.839444 1.166047 -0.228307 21 6 0 2.450367 0.000163 0.396814 22 1 0 2.192009 0.000296 1.462890 23 1 0 3.522417 0.000194 0.158598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.077566 0.000000 3 C 3.645723 2.840690 0.000000 4 C 1.344494 3.645614 3.077629 0.000000 5 H 1.068086 2.950307 4.115823 2.244656 0.000000 6 H 2.244656 4.115699 2.950324 1.068086 2.898988 7 C 3.307560 1.499331 2.574903 3.607463 3.622786 8 H 4.371922 2.130841 3.317277 4.708803 4.614762 9 H 2.915914 2.122751 3.314450 3.401329 3.341110 10 C 3.607512 2.574903 1.499331 3.307546 4.194850 11 H 4.708845 3.317309 2.130844 4.371910 5.281366 12 H 3.401347 3.314418 2.122748 2.915864 4.216070 13 H 4.362798 3.929687 1.089110 3.505185 4.939849 14 H 3.505057 1.089110 3.929687 4.362648 3.138821 15 C 3.465405 2.439809 1.341753 3.169153 3.596248 16 H 4.084440 3.388851 2.129641 3.659720 4.120378 17 C 3.169129 1.341753 2.439809 3.465328 2.948744 18 H 3.659656 2.129641 3.388851 4.084339 3.144098 19 O 1.406424 3.435814 4.293017 2.261286 2.068776 20 O 2.261286 4.292902 3.435857 1.406424 3.322698 21 C 2.290118 4.235557 4.235637 2.290119 3.261608 22 H 3.030220 4.147775 4.147854 3.030220 3.935710 23 H 2.965241 5.260551 5.260622 2.965241 3.869203 6 7 8 9 10 6 H 0.000000 7 C 4.194775 0.000000 8 H 5.281291 1.109820 0.000000 9 H 4.216033 1.113346 1.772390 0.000000 10 C 3.622734 1.542629 2.177596 2.181321 0.000000 11 H 4.614721 2.177596 2.275482 2.886429 1.109820 12 H 3.341019 2.181322 2.886464 2.280926 1.113347 13 H 3.138916 3.541152 4.206203 4.204486 2.190417 14 H 4.939695 2.190417 2.504518 2.496087 3.541152 15 C 2.948726 2.918850 3.702302 3.692086 2.502949 16 H 3.144133 4.004114 4.762184 4.752594 3.501332 17 C 3.596143 2.502950 3.221945 3.208941 2.918851 18 H 4.120255 3.501333 4.136690 4.124001 4.004114 19 O 3.322698 3.225198 4.136861 2.403724 3.741589 20 O 2.068776 3.741519 4.734939 3.331172 3.225163 21 C 3.261609 3.567824 4.438213 2.766535 3.567846 22 H 3.935709 3.141103 3.820378 2.298472 3.141133 23 H 3.869205 4.641622 5.474023 3.772105 4.641636 11 12 13 14 15 11 H 0.000000 12 H 1.772390 0.000000 13 H 2.504502 2.496105 0.000000 14 H 4.206240 4.204449 5.018598 0.000000 15 C 3.221968 3.208917 2.128482 3.444757 0.000000 16 H 4.136710 4.123981 2.495828 4.301829 1.087255 17 C 3.702340 3.692049 3.444757 2.128482 1.461746 18 H 4.762228 4.752550 4.301829 2.495829 2.181254 19 O 4.734989 3.331228 5.019959 3.673599 4.410860 20 O 4.136814 2.403659 3.673716 5.019805 4.005815 21 C 4.438210 2.766554 4.705280 4.705145 4.746108 22 H 3.820378 2.298529 4.623388 4.623257 4.858974 23 H 5.474009 3.772109 5.644412 5.644287 5.747102 16 17 18 19 20 16 H 0.000000 17 C 2.181254 0.000000 18 H 2.446215 1.087255 0.000000 19 O 5.209210 4.005808 4.629315 0.000000 20 O 4.629359 4.410782 5.209115 2.332017 0.000000 21 C 5.541158 4.746067 5.541091 1.457151 1.457151 22 H 5.771489 4.858936 5.771429 2.084088 2.084088 23 H 6.470871 5.747064 6.470805 2.083581 2.083580 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098197 1.863105 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): 1.7568208 0.8962822 0.8620556 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 369.9746703909 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559674668220E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210766 -0.000000432 -0.000383583 2 6 -0.001217715 -0.000004729 0.000412657 3 6 -0.001217565 0.000004690 0.000412581 4 6 0.001210778 0.000000498 -0.000383576 5 1 0.000100875 0.000000106 -0.000032224 6 1 0.000100879 -0.000000099 -0.000032224 7 6 -0.000935273 -0.000002452 0.000239966 8 1 -0.000049665 -0.000001218 0.000029637 9 1 -0.000079831 0.000005584 -0.000010038 10 6 -0.000935078 0.000002396 0.000239847 11 1 -0.000049622 0.000001239 0.000029626 12 1 -0.000079812 -0.000005622 -0.000010070 13 1 -0.000126352 -0.000002902 0.000048266 14 1 -0.000126372 0.000002900 0.000048274 15 6 -0.001011968 0.000000688 0.000299686 16 1 -0.000084968 -0.000000320 0.000024875 17 6 -0.001012007 -0.000000724 0.000299708 18 1 -0.000084970 0.000000317 0.000024876 19 8 0.001707431 -0.000002446 -0.000604167 20 8 0.001707418 0.000002484 -0.000604110 21 6 0.000880580 0.000000033 -0.000071985 22 1 0.000018098 -0.000000005 -0.000031213 23 1 0.000074373 0.000000012 0.000053192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707431 RMS 0.000511738 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625562 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47253 # 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 1.006036 -0.672395 -1.241616 2 6 0 -1.550786 -1.420380 0.343210 3 6 0 -1.550987 1.420360 0.342815 4 6 0 1.005955 0.672090 -1.241804 5 1 0 0.518274 -1.449708 -1.788155 6 1 0 0.518096 1.449191 -1.788557 7 6 0 -0.861362 -0.771117 1.505564 8 1 0 -1.327479 -1.137613 2.443666 9 1 0 0.189083 -1.139611 1.525950 10 6 0 -0.861443 0.771518 1.505332 11 1 0 -1.327550 1.138247 2.443347 12 1 0 0.188966 1.140128 1.525554 13 1 0 -1.543537 2.509307 0.359540 14 1 0 -1.543172 -2.509322 0.360233 15 6 0 -2.129591 0.730687 -0.652041 16 1 0 -2.624799 1.222744 -1.485591 17 6 0 -2.129482 -0.731066 -0.651841 18 1 0 -2.624605 -1.223425 -1.485264 19 8 0 1.851684 -1.166013 -0.232160 20 8 0 1.851544 1.166091 -0.232486 21 6 0 2.458935 0.000163 0.396010 22 1 0 2.194485 0.000296 1.460628 23 1 0 3.532258 0.000195 0.163828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.099757 0.000000 3 C 3.664479 2.840740 0.000000 4 C 1.344484 3.664372 3.099818 0.000000 5 H 1.068097 2.970621 4.130395 2.244628 0.000000 6 H 2.244629 4.130272 2.970637 1.068097 2.898899 7 C 3.323239 1.499304 2.574905 3.621843 3.634895 8 H 4.386687 2.131135 3.317643 4.722565 4.627365 9 H 2.923204 2.122463 3.313774 3.407344 3.344819 10 C 3.621890 2.574906 1.499304 3.323224 4.205297 11 H 4.722605 3.317677 2.131138 4.386671 5.292465 12 H 3.407356 3.313741 2.122460 2.923149 4.218574 13 H 4.380325 3.929728 1.089101 3.526978 4.953530 14 H 3.526852 1.089101 3.929728 4.380177 3.160366 15 C 3.485455 2.439801 1.341704 3.191066 3.613318 16 H 4.102931 3.388824 2.129600 3.680357 4.136721 17 C 3.191042 1.341704 2.439801 3.485379 2.969557 18 H 3.680293 2.129600 3.388824 4.102830 3.165539 19 O 1.406336 3.460138 4.312550 2.261252 2.068716 20 O 2.261251 4.312437 3.460179 1.406336 3.322667 21 C 2.290212 4.254244 4.254322 2.290212 3.261728 22 H 3.027713 4.158605 4.158683 3.027713 3.932783 23 H 2.968071 5.280866 5.280935 2.968072 3.872538 6 7 8 9 10 6 H 0.000000 7 C 4.205224 0.000000 8 H 5.292392 1.109783 0.000000 9 H 4.218542 1.113391 1.772616 0.000000 10 C 3.634842 1.542636 2.177715 2.180927 0.000000 11 H 4.627322 2.177714 2.275860 2.886248 1.109783 12 H 3.344724 2.180929 2.886285 2.279739 1.113392 13 H 3.160458 3.541175 4.205983 4.204413 2.190434 14 H 4.953378 2.190434 2.503757 2.497141 3.541175 15 C 2.969540 2.918746 3.703691 3.690245 2.502824 16 H 3.165574 4.004023 4.763758 4.750583 3.501236 17 C 3.613214 2.502824 3.223454 3.207090 2.918746 18 H 4.136598 3.501236 4.138404 4.122047 4.004024 19 O 3.322668 3.245958 4.155469 2.419894 3.759516 20 O 2.068716 3.759449 4.751319 3.342474 3.245920 21 C 3.261728 3.584739 4.452455 2.779941 3.584758 22 H 3.932782 3.152031 3.829547 2.307659 3.152059 23 H 3.872540 4.658227 5.487195 3.785677 4.658238 11 12 13 14 15 11 H 0.000000 12 H 1.772616 0.000000 13 H 2.503739 2.497160 0.000000 14 H 4.206021 4.204374 5.018629 0.000000 15 C 3.223477 3.207066 2.128438 3.444741 0.000000 16 H 4.138424 4.122026 2.495773 4.301779 1.087271 17 C 3.703730 3.690206 3.444741 2.128438 1.461752 18 H 4.763804 4.750536 4.301779 2.495773 2.181250 19 O 4.751366 3.342525 5.038413 3.698710 4.429935 20 O 4.155418 2.419824 3.698824 5.038261 4.026791 21 C 4.452448 2.779955 4.724078 4.723945 4.763050 22 H 3.829543 2.307713 4.634689 4.634559 4.867697 23 H 5.487176 3.785677 5.665478 5.665354 5.766784 16 17 18 19 20 16 H 0.000000 17 C 2.181250 0.000000 18 H 2.446170 1.087271 0.000000 19 O 5.226486 4.026784 4.648734 0.000000 20 O 4.648778 4.429857 5.226390 2.332104 0.000000 21 C 5.556931 4.763009 5.556864 1.457161 1.457161 22 H 5.779281 4.867659 5.779222 2.084063 2.084063 23 H 6.490344 5.766746 6.490278 2.083549 2.083549 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.098149 1.863149 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): 1.7560984 0.8877764 0.8543466 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 369.4354319298 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000475 0.000000 0.000195 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) = -0.562610011184E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001048947 -0.000000633 -0.000286304 2 6 -0.001054781 -0.000003862 0.000326209 3 6 -0.001054664 0.000003822 0.000326151 4 6 0.001048958 0.000000705 -0.000286294 5 1 0.000086191 0.000000065 -0.000022859 6 1 0.000086194 -0.000000058 -0.000022858 7 6 -0.000813932 -0.000001956 0.000177083 8 1 -0.000045158 -0.000000815 0.000022541 9 1 -0.000069764 0.000004270 -0.000008876 10 6 -0.000813747 0.000001901 0.000176972 11 1 -0.000045116 0.000000834 0.000022530 12 1 -0.000069746 -0.000004304 -0.000008909 13 1 -0.000104773 -0.000001705 0.000036519 14 1 -0.000104788 0.000001703 0.000036525 15 6 -0.000965081 -0.000000240 0.000276241 16 1 -0.000084223 -0.000000264 0.000024893 17 6 -0.000965108 0.000000204 0.000276255 18 1 -0.000084223 0.000000262 0.000024893 19 8 0.001534032 -0.000001659 -0.000507530 20 8 0.001534024 0.000001699 -0.000507480 21 6 0.000839322 0.000000028 -0.000087012 22 1 0.000027273 -0.000000004 -0.000027259 23 1 0.000070164 0.000000009 0.000038567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534032 RMS 0.000453929 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002396925 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73020 # 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 1.017036 -0.672391 -1.244362 2 6 0 -1.561887 -1.420401 0.346436 3 6 0 -1.562086 1.420380 0.346040 4 6 0 1.016955 0.672086 -1.244550 5 1 0 0.528771 -1.449670 -1.790523 6 1 0 0.528594 1.449155 -1.790925 7 6 0 -0.869899 -0.771121 1.507225 8 1 0 -1.333346 -1.137761 2.446564 9 1 0 0.180823 -1.139076 1.524528 10 6 0 -0.869978 0.771522 1.506992 11 1 0 -1.333412 1.138396 2.446245 12 1 0 0.180708 1.139589 1.524129 13 1 0 -1.556427 2.509316 0.363776 14 1 0 -1.556064 -2.509331 0.364470 15 6 0 -2.140169 0.730688 -0.649049 16 1 0 -2.636011 1.222724 -1.482257 17 6 0 -2.140060 -0.731068 -0.648850 18 1 0 -2.635816 -1.223406 -1.481929 19 8 0 1.863938 -1.166050 -0.236090 20 8 0 1.863798 1.166128 -0.236415 21 6 0 2.468154 0.000163 0.394954 22 1 0 2.198493 0.000296 1.458292 23 1 0 3.542534 0.000196 0.167930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.121058 0.000000 3 C 3.682518 2.840781 0.000000 4 C 1.344477 3.682413 3.121117 0.000000 5 H 1.068109 2.989699 4.144126 2.244607 0.000000 6 H 2.244607 4.144004 2.989714 1.068110 2.898825 7 C 3.337889 1.499281 2.574908 3.635290 3.645799 8 H 4.400432 2.131350 3.317922 4.735375 4.638715 9 H 2.929813 2.122282 3.313213 3.412802 3.347701 10 C 3.635334 2.574909 1.499280 3.337871 4.214712 11 H 4.735413 3.317958 2.131353 4.400413 5.302454 12 H 3.412808 3.313178 2.122279 2.929752 4.220465 13 H 4.396825 3.929759 1.089095 3.547452 4.966148 14 H 3.547327 1.089095 3.929759 4.396679 3.180159 15 C 3.505848 2.439792 1.341662 3.213330 3.630450 16 H 4.122233 3.388801 2.129566 3.701873 4.153621 17 C 3.213306 1.341662 2.439792 3.505773 2.990396 18 H 3.701809 2.129566 3.388801 4.122133 3.187639 19 O 1.406256 3.484294 4.331990 2.261220 2.068664 20 O 2.261220 4.331878 3.484334 1.406256 3.322642 21 C 2.290290 4.273358 4.273435 2.290290 3.261829 22 H 3.025341 4.170738 4.170815 3.025341 3.930034 23 H 2.970704 5.301421 5.301490 2.970704 3.875618 6 7 8 9 10 6 H 0.000000 7 C 4.214641 0.000000 8 H 5.302383 1.109759 0.000000 9 H 4.220440 1.113421 1.772810 0.000000 10 C 3.645744 1.542643 2.177812 2.180567 0.000000 11 H 4.638668 2.177811 2.276157 2.886061 1.109758 12 H 3.347601 2.180568 2.886099 2.278665 1.113422 13 H 3.180250 3.541195 4.205822 4.204300 2.190453 14 H 4.965998 2.190453 2.503183 2.498021 3.541195 15 C 2.990380 2.918653 3.704711 3.688829 2.502712 16 H 3.187675 4.003944 4.764919 4.749042 3.501152 17 C 3.630347 2.502713 3.224558 3.205704 2.918653 18 H 4.153499 3.501152 4.139664 4.120601 4.003944 19 O 3.322642 3.266340 4.173733 2.435853 3.777143 20 O 2.068665 3.777078 4.767390 3.353699 3.266300 21 C 3.261830 3.602031 4.467144 2.793866 3.602047 22 H 3.930034 3.164254 3.840018 2.318091 3.164280 23 H 3.875619 4.675276 5.501029 3.799921 4.675285 11 12 13 14 15 11 H 0.000000 12 H 1.772811 0.000000 13 H 2.503164 2.498040 0.000000 14 H 4.205862 4.204260 5.018647 0.000000 15 C 3.224582 3.205679 2.128400 3.444724 0.000000 16 H 4.139686 4.120579 2.495727 4.301734 1.087287 17 C 3.704752 3.688788 3.444724 2.128400 1.461756 18 H 4.764968 4.748993 4.301734 2.495728 2.181247 19 O 4.767434 3.353744 5.056386 3.723101 4.449834 20 O 4.173678 2.435777 3.723214 5.056235 4.048658 21 C 4.467132 2.793875 4.742791 4.742659 4.781239 22 H 3.840009 2.318141 4.646780 4.646651 4.878355 23 H 5.501005 3.799916 5.686249 5.686128 5.787416 16 17 18 19 20 16 H 0.000000 17 C 2.181247 0.000000 18 H 2.446130 1.087287 0.000000 19 O 5.244874 4.048651 4.669389 0.000000 20 O 4.669433 4.449757 5.244779 2.332178 0.000000 21 C 5.574143 4.781199 5.574076 1.457171 1.457171 22 H 5.789091 4.878317 5.789032 2.084039 2.084039 23 H 6.510922 5.787378 6.510856 2.083518 2.083518 21 22 23 21 C 0.000000 22 H 1.096998 0.000000 23 H 1.098104 1.863191 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): 1.7558360 0.8793549 0.8465992 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 368.9028890123 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565209961027E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 0.000905802 -0.000000794 -0.000202767 2 6 -0.000918508 -0.000003051 0.000255381 3 6 -0.000918427 0.000003010 0.000255340 4 6 0.000905806 0.000000868 -0.000202758 5 1 0.000073186 0.000000059 -0.000014744 6 1 0.000073187 -0.000000053 -0.000014742 7 6 -0.000700760 -0.000001676 0.000119442 8 1 -0.000039192 -0.000000488 0.000016530 9 1 -0.000060427 0.000003290 -0.000009690 10 6 -0.000700585 0.000001621 0.000119337 11 1 -0.000039154 0.000000504 0.000016520 12 1 -0.000060412 -0.000003319 -0.000009719 13 1 -0.000087845 -0.000000963 0.000027492 14 1 -0.000087854 0.000000960 0.000027496 15 6 -0.000913534 -0.000000577 0.000252054 16 1 -0.000082391 -0.000000249 0.000024539 17 6 -0.000913554 0.000000542 0.000252063 18 1 -0.000082389 0.000000246 0.000024538 19 8 0.001372817 -0.000001071 -0.000419837 20 8 0.001372820 0.000001112 -0.000419798 21 6 0.000799572 0.000000024 -0.000099098 22 1 0.000035166 -0.000000003 -0.000023051 23 1 0.000066676 0.000000008 0.000025473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372820 RMS 0.000402513 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111809 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98787 # 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 1.027728 -0.672387 -1.246476 2 6 0 -1.572822 -1.420420 0.349258 3 6 0 -1.573021 1.420398 0.348862 4 6 0 1.027647 0.672084 -1.246664 5 1 0 0.538775 -1.449639 -1.792087 6 1 0 0.538598 1.449125 -1.792488 7 6 0 -0.878143 -0.771125 1.508405 8 1 0 -1.338971 -1.137875 2.448971 9 1 0 0.172815 -1.138591 1.522718 10 6 0 -0.878220 0.771525 1.508171 11 1 0 -1.339031 1.138513 2.448651 12 1 0 0.172704 1.139101 1.522314 13 1 0 -1.568698 2.509322 0.367352 14 1 0 -1.568336 -2.509338 0.368046 15 6 0 -2.151426 0.730689 -0.645980 16 1 0 -2.648323 1.222707 -1.478589 17 6 0 -2.151317 -0.731069 -0.645780 18 1 0 -2.648128 -1.223389 -1.478262 19 8 0 1.876295 -1.166080 -0.239722 20 8 0 1.876156 1.166158 -0.240048 21 6 0 2.478055 0.000164 0.393632 22 1 0 2.204179 0.000295 1.455914 23 1 0 3.553264 0.000197 0.170769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141461 0.000000 3 C 3.699831 2.840818 0.000000 4 C 1.344471 3.699727 3.141520 0.000000 5 H 1.068122 3.007499 4.156976 2.244591 0.000000 6 H 2.244591 4.156856 3.007513 1.068122 2.898763 7 C 3.351338 1.499261 2.574912 3.647642 3.655308 8 H 4.412966 2.131505 3.318132 4.747056 4.648623 9 H 2.935415 2.122189 3.312750 3.417420 3.349419 10 C 3.647684 2.574912 1.499261 3.351318 4.222930 11 H 4.747091 3.318169 2.131508 4.412943 5.311171 12 H 3.417419 3.312713 2.122186 2.935348 4.221472 13 H 4.412385 3.929786 1.089089 3.566721 4.977749 14 H 3.566598 1.089089 3.929786 4.412240 3.198289 15 C 3.526505 2.439784 1.341626 3.235855 3.647543 16 H 4.142295 3.388782 2.129538 3.724208 4.171007 17 C 3.235832 1.341626 2.439785 3.526430 3.011139 18 H 3.724144 2.129538 3.388782 4.142195 3.210300 19 O 1.406184 3.508275 4.351331 2.261190 2.068623 20 O 2.261190 4.351220 3.508314 1.406184 3.322621 21 C 2.290356 4.292975 4.293051 2.290356 3.261917 22 H 3.023153 4.184358 4.184435 3.023153 3.927517 23 H 2.973094 5.322290 5.322357 2.973094 3.878398 6 7 8 9 10 6 H 0.000000 7 C 4.222861 0.000000 8 H 5.311102 1.109744 0.000000 9 H 4.221453 1.113441 1.772975 0.000000 10 C 3.655251 1.542650 2.177889 2.180236 0.000000 11 H 4.648573 2.177888 2.276388 2.885868 1.109743 12 H 3.349314 2.180238 2.885909 2.277692 1.113442 13 H 3.198378 3.541215 4.205705 4.204166 2.190472 14 H 4.977600 2.190472 2.502752 2.498764 3.541215 15 C 3.011123 2.918572 3.705446 3.687757 2.502615 16 H 3.210337 4.003877 4.765761 4.747883 3.501080 17 C 3.647441 2.502616 3.225349 3.204691 2.918572 18 H 4.170886 3.501080 4.140575 4.119562 4.003877 19 O 3.322621 3.286163 4.191396 2.451284 3.794311 20 O 2.068624 3.794248 4.782931 3.364607 3.286120 21 C 3.261917 3.619624 4.482102 2.808154 3.619638 22 H 3.927516 3.177822 3.851688 2.329799 3.177846 23 H 3.878400 4.692715 5.515375 3.814713 4.692722 11 12 13 14 15 11 H 0.000000 12 H 1.772976 0.000000 13 H 2.502733 2.498784 0.000000 14 H 4.205747 4.204124 5.018660 0.000000 15 C 3.225375 3.204665 2.128367 3.444708 0.000000 16 H 4.140597 4.119539 2.495689 4.301696 1.087303 17 C 3.705488 3.687714 3.444708 2.128368 1.461758 18 H 4.765811 4.747831 4.301696 2.495690 2.181244 19 O 4.782972 3.364647 5.073962 3.746893 4.470494 20 O 4.191335 2.451203 3.747004 5.073813 4.071342 21 C 4.482085 2.808157 4.761594 4.761464 4.800683 22 H 3.851675 2.329845 4.659912 4.659784 4.891086 23 H 5.515347 3.814703 5.706912 5.706792 5.808974 16 17 18 19 20 16 H 0.000000 17 C 2.181244 0.000000 18 H 2.446095 1.087303 0.000000 19 O 5.264339 4.071336 4.691234 0.000000 20 O 4.691278 4.470417 5.264243 2.332238 0.000000 21 C 5.592815 4.800642 5.592747 1.457181 1.457181 22 H 5.801066 4.891048 5.801006 2.084015 2.084016 23 H 6.532579 5.808937 6.532513 2.083489 2.083489 21 22 23 21 C 0.000000 22 H 1.097020 0.000000 23 H 1.098062 1.863231 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): 1.7560631 0.8710451 0.8388377 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 368.3793171628 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000455 0.000000 0.000149 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) = -0.567515017607E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 0.000779328 -0.000000906 -0.000131132 2 6 -0.000804121 -0.000002152 0.000197366 3 6 -0.000804055 0.000002109 0.000197336 4 6 0.000779339 0.000000981 -0.000131125 5 1 0.000061702 0.000000092 -0.000007714 6 1 0.000061704 -0.000000084 -0.000007713 7 6 -0.000596786 -0.000001573 0.000067424 8 1 -0.000032455 -0.000000219 0.000011403 9 1 -0.000051918 0.000002585 -0.000011767 10 6 -0.000596628 0.000001523 0.000067323 11 1 -0.000032415 0.000000234 0.000011395 12 1 -0.000051902 -0.000002615 -0.000011799 13 1 -0.000074547 -0.000000556 0.000020584 14 1 -0.000074554 0.000000553 0.000020587 15 6 -0.000859649 -0.000000467 0.000228277 16 1 -0.000079762 -0.000000277 0.000023989 17 6 -0.000859648 0.000000432 0.000228274 18 1 -0.000079760 0.000000275 0.000023986 19 8 0.001225086 -0.000000657 -0.000341875 20 8 0.001225082 0.000000700 -0.000341832 21 6 0.000760741 0.000000021 -0.000108183 22 1 0.000041624 -0.000000002 -0.000018925 23 1 0.000063594 0.000000005 0.000014123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225086 RMS 0.000357068 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813415 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24554 # 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 1.038060 -0.672385 -1.247911 2 6 0 -1.583628 -1.420437 0.351687 3 6 0 -1.583826 1.420415 0.351290 4 6 0 1.037979 0.672082 -1.248098 5 1 0 0.548209 -1.449612 -1.792776 6 1 0 0.548032 1.449100 -1.793178 7 6 0 -0.886003 -0.771129 1.509033 8 1 0 -1.344119 -1.137962 2.450881 9 1 0 0.165162 -1.138151 1.520289 10 6 0 -0.886077 0.771528 1.508798 11 1 0 -1.344172 1.138604 2.450560 12 1 0 0.165054 1.138656 1.519880 13 1 0 -1.580499 2.509327 0.370343 14 1 0 -1.580138 -2.509344 0.371038 15 6 0 -2.163326 0.730689 -0.642861 16 1 0 -2.661712 1.222691 -1.474610 17 6 0 -2.163217 -0.731069 -0.642661 18 1 0 -2.661517 -1.223373 -1.474283 19 8 0 1.888710 -1.166102 -0.243017 20 8 0 1.888571 1.166182 -0.243342 21 6 0 2.488654 0.000164 0.392041 22 1 0 2.211643 0.000295 1.453526 23 1 0 3.564458 0.000198 0.172251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160940 0.000000 3 C 3.716388 2.840851 0.000000 4 C 1.344467 3.716285 3.160998 0.000000 5 H 1.068136 3.023954 4.168890 2.244580 0.000000 6 H 2.244580 4.168771 3.023968 1.068136 2.898712 7 C 3.363408 1.499244 2.574915 3.658735 3.663229 8 H 4.424093 2.131613 3.318288 4.757426 4.656893 9 H 2.939698 2.122165 3.312368 3.420925 3.349647 10 C 3.658775 2.574916 1.499244 3.363385 4.229779 11 H 4.757458 3.318327 2.131616 4.424067 5.318447 12 H 3.420917 3.312328 2.122162 2.939624 4.221330 13 H 4.427064 3.929810 1.089084 3.584864 4.988355 14 H 3.584742 1.089085 3.929810 4.426919 3.214807 15 C 3.547334 2.439778 1.341595 3.258543 3.664484 16 H 4.163054 3.388768 2.129517 3.747291 4.188798 17 C 3.258520 1.341595 2.439778 3.547259 3.031650 18 H 3.747226 2.129517 3.388768 4.162953 3.233413 19 O 1.406121 3.532066 4.370558 2.261163 2.068593 20 O 2.261162 4.370448 3.532104 1.406121 3.322604 21 C 2.290412 4.313144 4.313220 2.290412 3.261994 22 H 3.021185 4.199597 4.199672 3.021185 3.925267 23 H 2.975216 5.343518 5.343584 2.975217 3.880855 6 7 8 9 10 6 H 0.000000 7 C 4.229712 0.000000 8 H 5.318379 1.109736 0.000000 9 H 4.221317 1.113455 1.773113 0.000000 10 C 3.663170 1.542657 2.177952 2.179934 0.000000 11 H 4.656840 2.177951 2.276566 2.885673 1.109735 12 H 3.349536 2.179935 2.885716 2.276807 1.113456 13 H 3.214895 3.541233 4.205620 4.204023 2.190490 14 H 4.988207 2.190490 2.502427 2.499404 3.541233 15 C 3.031634 2.918503 3.705967 3.686955 2.502532 16 H 3.233451 4.003821 4.766363 4.747022 3.501021 17 C 3.664382 2.502532 3.225908 3.203969 2.918503 18 H 4.188676 3.501021 4.141225 4.118840 4.003821 19 O 3.322604 3.305256 4.208213 2.465897 3.810867 20 O 2.068593 3.810807 4.797728 3.374979 3.305211 21 C 3.261994 3.637427 4.497143 2.822644 3.637438 22 H 3.925267 3.192740 3.864426 2.342776 3.192762 23 H 3.880857 4.710471 5.530071 3.829916 4.710474 11 12 13 14 15 11 H 0.000000 12 H 1.773114 0.000000 13 H 2.502406 2.499426 0.000000 14 H 4.205664 4.203979 5.018671 0.000000 15 C 3.225936 3.203941 2.128338 3.444693 0.000000 16 H 4.141249 4.118815 2.495657 4.301662 1.087318 17 C 3.706012 3.686909 3.444693 2.128339 1.461758 18 H 4.766417 4.746967 4.301662 2.495658 2.181242 19 O 4.797766 3.375012 5.091209 3.770182 4.491847 20 O 4.208146 2.465809 3.770291 5.091060 4.094770 21 C 4.497122 2.822640 4.780625 4.780496 4.821370 22 H 3.864408 2.342818 4.674278 4.674150 4.905983 23 H 5.530037 3.829900 5.727613 5.727494 5.831426 16 17 18 19 20 16 H 0.000000 17 C 2.181242 0.000000 18 H 2.446065 1.087318 0.000000 19 O 5.284837 4.094763 4.714219 0.000000 20 O 4.714264 4.491771 5.284741 2.332284 0.000000 21 C 5.612951 4.821329 5.612884 1.457192 1.457192 22 H 5.815309 4.905945 5.815248 2.083993 2.083993 23 H 6.555290 5.831389 6.555223 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.097035 0.000000 23 H 1.098026 1.863269 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): 1.7568102 0.8628763 0.8310889 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 367.8671894344 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000438 0.000000 0.000121 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) = -0.569562217460E-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=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 0.000667893 -0.000000990 -0.000069888 2 6 -0.000707485 -0.000001083 0.000149768 3 6 -0.000707435 0.000001043 0.000149746 4 6 0.000667899 0.000001066 -0.000069874 5 1 0.000051603 0.000000167 -0.000001622 6 1 0.000051606 -0.000000158 -0.000001622 7 6 -0.000502628 -0.000001626 0.000021223 8 1 -0.000025490 0.000000009 0.000006982 9 1 -0.000044309 0.000002104 -0.000014527 10 6 -0.000502468 0.000001578 0.000021123 11 1 -0.000025445 0.000000007 0.000006973 12 1 -0.000044296 -0.000002135 -0.000014564 13 1 -0.000064005 -0.000000375 0.000015285 14 1 -0.000064009 0.000000371 0.000015285 15 6 -0.000805365 -0.000000029 0.000205782 16 1 -0.000076580 -0.000000344 0.000023383 17 6 -0.000805347 -0.000000006 0.000205766 18 1 -0.000076572 0.000000342 0.000023377 19 8 0.001091446 -0.000000329 -0.000273885 20 8 0.001091436 0.000000374 -0.000273839 21 6 0.000722342 0.000000013 -0.000114297 22 1 0.000046607 -0.000000001 -0.000015193 23 1 0.000060603 0.000000003 0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091446 RMS 0.000317181 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614294 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50319 # 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 1.047975 -0.672382 -1.248620 2 6 0 -1.594324 -1.420452 0.353728 3 6 0 -1.594521 1.420429 0.353331 4 6 0 1.047894 0.672081 -1.248807 5 1 0 0.556991 -1.449590 -1.792523 6 1 0 0.556815 1.449079 -1.792925 7 6 0 -0.893391 -0.771132 1.509048 8 1 0 -1.348582 -1.138029 2.452285 9 1 0 0.157958 -1.137750 1.517045 10 6 0 -0.893463 0.771530 1.508811 11 1 0 -1.348627 1.138674 2.451963 12 1 0 0.157853 1.138249 1.516628 13 1 0 -1.591942 2.509332 0.372810 14 1 0 -1.591581 -2.509349 0.373505 15 6 0 -2.175831 0.730688 -0.639717 16 1 0 -2.676147 1.222677 -1.470335 17 6 0 -2.175721 -0.731069 -0.639517 18 1 0 -2.675950 -1.223360 -1.470009 19 8 0 1.901137 -1.166119 -0.245943 20 8 0 1.900997 1.166199 -0.246267 21 6 0 2.499941 0.000164 0.390187 22 1 0 2.220925 0.000295 1.451157 23 1 0 3.576106 0.000198 0.172327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.179445 0.000000 3 C 3.732143 2.840881 0.000000 4 C 1.344464 3.732041 3.179501 0.000000 5 H 1.068151 3.038980 4.179797 2.244572 0.000000 6 H 2.244572 4.179679 3.038993 1.068152 2.898668 7 C 3.373928 1.499229 2.574919 3.668408 3.669372 8 H 4.433622 2.131688 3.318404 4.766306 4.663333 9 H 2.942380 2.122197 3.312052 3.423070 3.348091 10 C 3.668445 2.574919 1.499229 3.373902 4.235092 11 H 4.766335 3.318446 2.131691 4.433590 5.324111 12 H 3.423054 3.312010 2.122193 2.942298 4.219799 13 H 4.440890 3.929831 1.089081 3.601926 4.997964 14 H 3.601804 1.089081 3.929831 4.440746 3.229726 15 C 3.568234 2.439772 1.341569 3.281284 3.681153 16 H 4.184434 3.388757 2.129501 3.771036 4.206899 17 C 3.281260 1.341569 2.439772 3.568159 3.051788 18 H 3.770969 2.129501 3.388757 4.184333 3.256855 19 O 1.406066 3.555635 4.389646 2.261137 2.068573 20 O 2.261137 4.389536 3.555672 1.406066 3.322591 21 C 2.290461 4.333876 4.333951 2.290461 3.262065 22 H 3.019454 4.216515 4.216590 3.019454 3.923303 23 H 2.977063 5.365119 5.365184 2.977063 3.882986 6 7 8 9 10 6 H 0.000000 7 C 4.235028 0.000000 8 H 5.324046 1.109733 0.000000 9 H 4.219794 1.113466 1.773227 0.000000 10 C 3.669310 1.542663 2.178002 2.179657 0.000000 11 H 4.663275 2.178001 2.276704 2.885477 1.109732 12 H 3.347973 2.179658 2.885523 2.275999 1.113467 13 H 3.229814 3.541251 4.205554 4.203883 2.190508 14 H 4.997817 2.190508 2.502177 2.499971 3.541251 15 C 3.051774 2.918443 3.706335 3.686360 2.502461 16 H 3.256894 4.003776 4.766792 4.746388 3.500972 17 C 3.681052 2.502461 3.226301 3.203468 2.918443 18 H 4.206776 3.500973 4.141688 4.118356 4.003776 19 O 3.322591 3.323461 4.223967 2.479436 3.826674 20 O 2.068574 3.826616 4.811592 3.384618 3.323412 21 C 3.262065 3.655332 4.512079 2.837171 3.655340 22 H 3.923303 3.208959 3.878069 2.356973 3.208978 23 H 3.882987 4.728444 5.544937 3.845378 4.728444 11 12 13 14 15 11 H 0.000000 12 H 1.773228 0.000000 13 H 2.502156 2.499994 0.000000 14 H 4.205602 4.203835 5.018682 0.000000 15 C 3.226330 3.203437 2.128312 3.444679 0.000000 16 H 4.141713 4.118329 2.495630 4.301633 1.087334 17 C 3.706384 3.686311 3.444679 2.128312 1.461758 18 H 4.766850 4.746329 4.301633 2.495630 2.181240 19 O 4.811625 3.384643 5.108170 3.793028 4.513823 20 O 4.223893 2.479341 3.793137 5.108021 4.118859 21 C 4.512051 2.837161 4.799972 4.799843 4.843264 22 H 3.878044 2.357009 4.689995 4.689867 4.923077 23 H 5.544896 3.845355 5.748449 5.748330 5.854725 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.446037 1.087334 0.000000 19 O 5.306318 4.118852 4.738284 0.000000 20 O 4.738331 4.513747 5.306221 2.332318 0.000000 21 C 5.634533 4.843223 5.634464 1.457204 1.457204 22 H 5.831865 4.923039 5.831803 2.083971 2.083971 23 H 6.579017 5.854687 6.578949 2.083451 2.083451 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097996 1.863309 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): 1.7581064 0.8548805 0.8233824 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 367.3691484526 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000418 0.000000 0.000090 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) = -0.571385376245E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570139 -0.000001037 -0.000017832 2 6 -0.000625064 0.000000175 0.000110536 3 6 -0.000625042 -0.000000216 0.000110531 4 6 0.000570142 0.000001115 -0.000017819 5 1 0.000042789 0.000000288 0.000003644 6 1 0.000042790 -0.000000280 0.000003646 7 6 -0.000418495 -0.000001822 -0.000019153 8 1 -0.000018703 0.000000214 0.000003095 9 1 -0.000037662 0.000001807 -0.000017501 10 6 -0.000418331 0.000001777 -0.000019259 11 1 -0.000018657 -0.000000199 0.000003084 12 1 -0.000037650 -0.000001837 -0.000017539 13 1 -0.000055504 -0.000000337 0.000011181 14 1 -0.000055503 0.000000333 0.000011180 15 6 -0.000752283 0.000000668 0.000185254 16 1 -0.000073068 -0.000000457 0.000022847 17 6 -0.000752257 -0.000000700 0.000185234 18 1 -0.000073060 0.000000454 0.000022840 19 8 0.000971882 0.000000007 -0.000215633 20 8 0.000971875 0.000000035 -0.000215586 21 6 0.000684054 0.000000011 -0.000117608 22 1 0.000050174 -0.000000001 -0.000012096 23 1 0.000057437 0.000000002 -0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971882 RMS 0.000282425 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687911 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76083 # 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 1.057413 -0.672380 -1.248562 2 6 0 -1.604909 -1.420465 0.355383 3 6 0 -1.605106 1.420442 0.354986 4 6 0 1.057332 0.672081 -1.248749 5 1 0 0.565042 -1.449570 -1.791270 6 1 0 0.564866 1.449060 -1.791670 7 6 0 -0.900226 -0.771136 1.508398 8 1 0 -1.352188 -1.138081 2.453167 9 1 0 0.151286 -1.137381 1.512830 10 6 0 -0.900294 0.771533 1.508159 11 1 0 -1.352224 1.138730 2.452845 12 1 0 0.151186 1.137875 1.512405 13 1 0 -1.603093 2.509337 0.374795 14 1 0 -1.602732 -2.509355 0.375489 15 6 0 -2.188894 0.730688 -0.636568 16 1 0 -2.691589 1.222664 -1.465775 17 6 0 -2.188784 -0.731070 -0.636369 18 1 0 -2.691390 -1.223348 -1.465451 19 8 0 1.913531 -1.166130 -0.248479 20 8 0 1.913391 1.166211 -0.248803 21 6 0 2.511883 0.000164 0.388086 22 1 0 2.232000 0.000295 1.448833 23 1 0 3.588179 0.000199 0.171002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196909 0.000000 3 C 3.747036 2.840907 0.000000 4 C 1.344461 3.746934 3.196965 0.000000 5 H 1.068168 3.052483 4.189621 2.244566 0.000000 6 H 2.244566 4.189503 3.052496 1.068168 2.898630 7 C 3.382740 1.499217 2.574923 3.676516 3.673566 8 H 4.441380 2.131738 3.318489 4.773537 4.667766 9 H 2.943226 2.122272 3.311793 3.423651 3.344507 10 C 3.676549 2.574923 1.499216 3.382711 4.238719 11 H 4.773561 3.318535 2.131742 4.441342 5.328012 12 H 3.423625 3.311747 2.122268 2.943134 4.216682 13 H 4.453864 3.929851 1.089077 3.617910 5.006555 14 H 3.617788 1.089077 3.929851 4.453720 3.243028 15 C 3.589100 2.439767 1.341547 3.303964 3.697434 16 H 4.206351 3.388750 2.129492 3.795346 4.225214 17 C 3.303939 1.341547 2.439767 3.589026 3.071416 18 H 3.795277 2.129492 3.388750 4.206248 3.280501 19 O 1.406020 3.578932 4.408552 2.261114 2.068565 20 O 2.261113 4.408443 3.578969 1.406020 3.322583 21 C 2.290506 4.355139 4.355213 2.290506 3.262132 22 H 3.017961 4.235099 4.235174 3.017962 3.921622 23 H 2.978641 5.387063 5.387128 2.978642 3.884803 6 7 8 9 10 6 H 0.000000 7 C 4.238657 0.000000 8 H 5.327949 1.109733 0.000000 9 H 4.216687 1.113477 1.773321 0.000000 10 C 3.673501 1.542669 2.178043 2.179402 0.000000 11 H 4.667703 2.178042 2.276811 2.885282 1.109732 12 H 3.344380 2.179404 2.885332 2.275256 1.113478 13 H 3.243117 3.541268 4.205502 4.203751 2.190526 14 H 5.006407 2.190526 2.501981 2.500487 3.541269 15 C 3.071402 2.918393 3.706594 3.685923 2.502401 16 H 3.280543 4.003739 4.767098 4.745929 3.500934 17 C 3.697333 2.502401 3.226574 3.203134 2.918393 18 H 4.225090 3.500935 4.142017 4.118052 4.003739 19 O 3.322583 3.340639 4.238467 2.491695 3.841605 20 O 2.068565 3.841550 4.824356 3.393361 3.340586 21 C 3.262133 3.673213 4.526722 2.851575 3.673218 22 H 3.921622 3.226374 3.892427 2.372293 3.226390 23 H 3.884804 4.746511 5.559783 3.860936 4.746508 11 12 13 14 15 11 H 0.000000 12 H 1.773322 0.000000 13 H 2.501958 2.500512 0.000000 14 H 4.205554 4.203699 5.018692 0.000000 15 C 3.226606 3.203101 2.128288 3.444665 0.000000 16 H 4.142044 4.118023 2.495606 4.301608 1.087350 17 C 3.706646 3.685869 3.444665 2.128288 1.461757 18 H 4.767161 4.745865 4.301608 2.495606 2.181239 19 O 4.824385 3.393378 5.124859 3.815455 4.536344 20 O 4.238384 2.491591 3.815564 5.124709 4.143523 21 C 4.526686 2.851556 4.819663 4.819534 4.866300 22 H 3.892394 2.372323 4.707100 4.706971 4.942335 23 H 5.559734 3.860906 5.769456 5.769336 5.878805 16 17 18 19 20 16 H 0.000000 17 C 2.181239 0.000000 18 H 2.446012 1.087350 0.000000 19 O 5.328722 4.143515 4.763359 0.000000 20 O 4.763408 4.536267 5.328624 2.332341 0.000000 21 C 5.657511 4.866259 5.657440 1.457218 1.457218 22 H 5.850715 4.942296 5.850651 2.083948 2.083949 23 H 6.603707 5.878767 6.603638 2.083443 2.083443 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097970 1.863351 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): 1.7599768 0.8470906 0.8157506 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 366.8879085097 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000395 0.000000 0.000058 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) = -0.573015144788E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484960 -0.000001060 0.000025967 2 6 -0.000554188 0.000001642 0.000078117 3 6 -0.000554187 -0.000001681 0.000078125 4 6 0.000484962 0.000001136 0.000025980 5 1 0.000035188 0.000000458 0.000008163 6 1 0.000035188 -0.000000449 0.000008165 7 6 -0.000344282 -0.000002148 -0.000053847 8 1 -0.000012362 0.000000417 -0.000000386 9 1 -0.000031998 0.000001644 -0.000020367 10 6 -0.000344117 0.000002109 -0.000053956 11 1 -0.000012314 -0.000000403 -0.000000399 12 1 -0.000031990 -0.000001675 -0.000020407 13 1 -0.000048513 -0.000000390 0.000007969 14 1 -0.000048508 0.000000387 0.000007965 15 6 -0.000701461 0.000001565 0.000167113 16 1 -0.000069374 -0.000000613 0.000022462 17 6 -0.000701422 -0.000001594 0.000167085 18 1 -0.000069364 0.000000610 0.000022452 19 8 0.000865803 0.000000448 -0.000166515 20 8 0.000865794 -0.000000409 -0.000166468 21 6 0.000645806 0.000000007 -0.000118456 22 1 0.000052450 -0.000000001 -0.000009792 23 1 0.000053930 0.000000001 -0.000008971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865803 RMS 0.000252342 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002206568 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01847 # 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 1.066319 -0.672378 -1.247713 2 6 0 -1.615365 -1.420477 0.356653 3 6 0 -1.615563 1.420453 0.356256 4 6 0 1.066239 0.672080 -1.247900 5 1 0 0.572295 -1.449551 -1.788976 6 1 0 0.572119 1.449044 -1.789376 7 6 0 -0.906439 -0.771139 1.507044 8 1 0 -1.354804 -1.138120 2.453514 9 1 0 0.145215 -1.137041 1.507535 10 6 0 -0.906504 0.771535 1.506803 11 1 0 -1.354830 1.138773 2.453192 12 1 0 0.145120 1.137529 1.507100 13 1 0 -1.613985 2.509341 0.376326 14 1 0 -1.613623 -2.509360 0.377019 15 6 0 -2.202463 0.730687 -0.633426 16 1 0 -2.707989 1.222653 -1.460938 17 6 0 -2.202352 -0.731070 -0.633227 18 1 0 -2.707786 -1.223337 -1.460616 19 8 0 1.925846 -1.166137 -0.250617 20 8 0 1.925706 1.166218 -0.250940 21 6 0 2.524420 0.000164 0.385762 22 1 0 2.244778 0.000294 1.446577 23 1 0 3.600625 0.000199 0.168326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.213266 0.000000 3 C 3.761004 2.840930 0.000000 4 C 1.344458 3.760902 3.213322 0.000000 5 H 1.068187 3.064380 4.198293 2.244562 0.000000 6 H 2.244563 4.198175 3.064393 1.068187 2.898595 7 C 3.389723 1.499206 2.574926 3.682941 3.675683 8 H 4.447229 2.131771 3.318552 4.778990 4.670056 9 H 2.942064 2.122383 3.311579 3.422517 3.338718 10 C 3.682972 2.574927 1.499205 3.389690 4.240546 11 H 4.779009 3.318602 2.131775 4.447185 5.330030 12 H 3.422480 3.311530 2.122379 2.941960 4.211838 13 H 4.465968 3.929868 1.089075 3.632800 5.014098 14 H 3.632677 1.089075 3.929868 4.465823 3.254683 15 C 3.609831 2.439764 1.341528 3.326473 3.713222 16 H 4.228712 3.388746 2.129487 3.820119 4.243648 17 C 3.326447 1.341528 2.439764 3.609756 3.090411 18 H 3.820047 2.129487 3.388746 4.228607 3.304229 19 O 1.405982 3.601894 4.427224 2.261092 2.068567 20 O 2.261092 4.427115 3.601931 1.405982 3.322578 21 C 2.290548 4.376859 4.376933 2.290549 3.262200 22 H 3.016696 4.255259 4.255335 3.016696 3.920211 23 H 2.979971 5.409282 5.409348 2.979972 3.886333 6 7 8 9 10 6 H 0.000000 7 C 4.240487 0.000000 8 H 5.329969 1.109735 0.000000 9 H 4.211853 1.113491 1.773397 0.000000 10 C 3.675614 1.542674 2.178077 2.179169 0.000000 11 H 4.669987 2.178076 2.276894 2.885088 1.109735 12 H 3.338581 2.179171 2.885143 2.274570 1.113492 13 H 3.254773 3.541285 4.205456 4.203633 2.190543 14 H 5.013949 2.190543 2.501823 2.500967 3.541285 15 C 3.090399 2.918351 3.706773 3.685609 2.502350 16 H 3.304275 4.003712 4.767315 4.745604 3.500906 17 C 3.713121 2.502351 3.226763 3.202928 2.918351 18 H 4.243522 3.500906 4.142251 4.117886 4.003712 19 O 3.322578 3.356670 4.251561 2.502516 3.855555 20 O 2.068568 3.855503 4.835886 3.401086 3.356613 21 C 3.262201 3.690932 4.540889 2.865698 3.690933 22 H 3.920211 3.244832 3.907289 2.388601 3.244845 23 H 3.886334 4.764531 5.574418 3.876422 4.764524 11 12 13 14 15 11 H 0.000000 12 H 1.773398 0.000000 13 H 2.501797 2.500994 0.000000 14 H 4.205513 4.203576 5.018701 0.000000 15 C 3.226798 3.202892 2.128266 3.444653 0.000000 16 H 4.142280 4.117854 2.495586 4.301586 1.087365 17 C 3.706830 3.685551 3.444653 2.128266 1.461757 18 H 4.767384 4.745535 4.301586 2.495586 2.181239 19 O 4.835909 3.401092 5.141264 3.837448 4.559322 20 O 4.251469 2.502402 3.837558 5.141113 4.168664 21 C 4.540845 2.865670 4.839675 4.839544 4.890381 22 H 3.907247 2.388625 4.725548 4.725418 4.963652 23 H 5.574360 3.876383 5.790614 5.790493 5.903579 16 17 18 19 20 16 H 0.000000 17 C 2.181239 0.000000 18 H 2.445989 1.087365 0.000000 19 O 5.351973 4.168656 4.789354 0.000000 20 O 4.789406 4.559244 5.351872 2.332355 0.000000 21 C 5.681802 4.890339 5.681730 1.457233 1.457233 22 H 5.871772 4.963612 5.871707 2.083926 2.083926 23 H 6.629291 5.903540 6.629219 2.083444 2.083444 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.097950 1.863396 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): 1.7624385 0.8395392 0.8082269 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 366.4260674292 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000370 0.000000 0.000025 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) = -0.574478934788E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411401 -0.000001065 0.000062223 2 6 -0.000492830 0.000003317 0.000051316 3 6 -0.000492848 -0.000003354 0.000051338 4 6 0.000411401 0.000001138 0.000062238 5 1 0.000028736 0.000000676 0.000011989 6 1 0.000028737 -0.000000667 0.000011992 7 6 -0.000279653 -0.000002594 -0.000083087 8 1 -0.000006628 0.000000629 -0.000003552 9 1 -0.000027312 0.000001582 -0.000022909 10 6 -0.000279489 0.000002561 -0.000083197 11 1 -0.000006576 -0.000000615 -0.000003568 12 1 -0.000027307 -0.000001614 -0.000022951 13 1 -0.000042653 -0.000000503 0.000005428 14 1 -0.000042646 0.000000499 0.000005423 15 6 -0.000653472 0.000002632 0.000151542 16 1 -0.000065595 -0.000000811 0.000022271 17 6 -0.000653418 -0.000002660 0.000151505 18 1 -0.000065583 0.000000808 0.000022259 19 8 0.000772230 0.000001046 -0.000125704 20 8 0.000772217 -0.000001010 -0.000125653 21 6 0.000607661 0.000000005 -0.000117251 22 1 0.000053609 -0.000000001 -0.000008322 23 1 0.000050018 0.000000000 -0.000013330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772230 RMS 0.000226446 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003038500 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27611 # 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 1.074655 -0.672376 -1.246068 2 6 0 -1.625665 -1.420487 0.357540 3 6 0 -1.625863 1.420463 0.357144 4 6 0 1.074574 0.672079 -1.246254 5 1 0 0.578709 -1.449533 -1.785632 6 1 0 0.578533 1.449028 -1.786032 7 6 0 -0.911979 -0.771142 1.504969 8 1 0 -1.356345 -1.138149 2.453317 9 1 0 0.139796 -1.136729 1.501103 10 6 0 -0.912041 0.771537 1.504725 11 1 0 -1.356358 1.138808 2.452993 12 1 0 0.139705 1.137209 1.500657 13 1 0 -1.624621 2.509345 0.377424 14 1 0 -1.624255 -2.509364 0.378116 15 6 0 -2.216480 0.730687 -0.630298 16 1 0 -2.725279 1.222642 -1.455828 17 6 0 -2.216367 -0.731070 -0.630100 18 1 0 -2.725073 -1.223326 -1.455508 19 8 0 1.938035 -1.166140 -0.252354 20 8 0 1.937895 1.166222 -0.252676 21 6 0 2.537469 0.000165 0.383248 22 1 0 2.259115 0.000294 1.444404 23 1 0 3.613370 0.000199 0.164395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.228461 0.000000 3 C 3.773998 2.840950 0.000000 4 C 1.344454 3.773895 3.228517 0.000000 5 H 1.068207 3.074621 4.205770 2.244560 0.000000 6 H 2.244560 4.205651 3.074635 1.068207 2.898561 7 C 3.394801 1.499196 2.574929 3.687616 3.675652 8 H 4.451085 2.131790 3.318596 4.782586 4.670127 9 H 2.938798 2.122524 3.311408 3.419586 3.330634 10 C 3.687642 2.574930 1.499196 3.394763 4.240511 11 H 4.782600 3.318651 2.131795 4.451034 5.330098 12 H 3.419536 3.311353 2.122519 2.938681 4.205194 13 H 4.477182 3.929883 1.089072 3.646578 5.020577 14 H 3.646453 1.089072 3.929883 4.477034 3.264674 15 C 3.630334 2.439762 1.341514 3.348712 3.728436 16 H 4.251422 3.388744 2.129487 3.845247 4.262115 17 C 3.348684 1.341514 2.439762 3.630257 3.108680 18 H 3.845171 2.129487 3.388745 4.251313 3.327931 19 O 1.405951 3.624448 4.445602 2.261073 2.068580 20 O 2.261073 4.445491 3.624485 1.405951 3.322577 21 C 2.290591 4.398931 4.399007 2.290591 3.262270 22 H 3.015637 4.276845 4.276922 3.015638 3.919043 23 H 2.981080 5.431680 5.431746 2.981080 3.887608 6 7 8 9 10 6 H 0.000000 7 C 4.240455 0.000000 8 H 5.330039 1.109739 0.000000 9 H 4.205221 1.113508 1.773457 0.000000 10 C 3.675579 1.542679 2.178104 2.178957 0.000000 11 H 4.670051 2.178103 2.276957 2.884898 1.109738 12 H 3.330484 2.178959 2.884958 2.273938 1.113509 13 H 3.264766 3.541300 4.205415 4.203531 2.190560 14 H 5.020426 2.190560 2.501693 2.501421 3.541301 15 C 3.108670 2.918317 3.706894 3.685396 2.502309 16 H 3.327981 4.003691 4.767466 4.745390 3.500885 17 C 3.728333 2.502309 3.226889 3.202825 2.918317 18 H 4.261987 3.500886 4.142413 4.117830 4.003691 19 O 3.322577 3.371467 4.263142 2.511801 3.868443 20 O 2.068581 3.868395 4.846086 3.407710 3.371405 21 C 3.262270 3.708351 4.554419 2.879403 3.708348 22 H 3.919043 3.264142 3.922437 2.405733 3.264151 23 H 3.887609 4.782352 5.588656 3.891672 4.782342 11 12 13 14 15 11 H 0.000000 12 H 1.773458 0.000000 13 H 2.501664 2.501451 0.000000 14 H 4.205478 4.203469 5.018709 0.000000 15 C 3.226927 3.202786 2.128245 3.444642 0.000000 16 H 4.142446 4.117795 2.495569 4.301566 1.087381 17 C 3.706956 3.685332 3.444642 2.128245 1.461757 18 H 4.767541 4.745313 4.301566 2.495570 2.181240 19 O 4.846103 3.407705 5.157357 3.858971 4.582662 20 O 4.263039 2.511674 3.859084 5.157203 4.194177 21 C 4.554365 2.879365 4.859939 4.859805 4.915380 22 H 3.922386 2.405750 4.745227 4.745094 4.986863 23 H 5.588587 3.891624 5.811862 5.811738 5.928937 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.445969 1.087380 0.000000 19 O 5.375977 4.194167 4.816164 0.000000 20 O 4.816218 4.582582 5.375874 2.332362 0.000000 21 C 5.707290 4.915337 5.707215 1.457249 1.457250 22 H 5.894884 4.986822 5.894817 2.083902 2.083902 23 H 6.655671 5.928896 6.655596 2.083452 2.083452 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.097934 1.863446 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): 1.7654972 0.8322546 0.8008436 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 365.9858557835 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575800795930E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 0.000348570 -0.000001052 0.000091500 2 6 -0.000439482 0.000005182 0.000029246 3 6 -0.000439520 -0.000005218 0.000029283 4 6 0.000348568 0.000001121 0.000091516 5 1 0.000023370 0.000000933 0.000015154 6 1 0.000023370 -0.000000925 0.000015157 7 6 -0.000224118 -0.000003139 -0.000107142 8 1 -0.000001586 0.000000854 -0.000006451 9 1 -0.000023555 0.000001591 -0.000025000 10 6 -0.000223953 0.000003114 -0.000107258 11 1 -0.000001532 -0.000000841 -0.000006470 12 1 -0.000023554 -0.000001623 -0.000025044 13 1 -0.000037670 -0.000000655 0.000003409 14 1 -0.000037659 0.000000651 0.000003400 15 6 -0.000608498 0.000003850 0.000138523 16 1 -0.000061785 -0.000001047 0.000022285 17 6 -0.000608431 -0.000003873 0.000138479 18 1 -0.000061772 0.000001044 0.000022270 19 8 0.000689940 0.000001808 -0.000092255 20 8 0.000689926 -0.000001775 -0.000092205 21 6 0.000569798 0.000000001 -0.000114429 22 1 0.000053836 -0.000000001 -0.000007630 23 1 0.000045737 0.000000000 -0.000016340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689940 RMS 0.000204220 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004185438 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53374 # 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 1.082400 -0.672373 -1.243647 2 6 0 -1.635777 -1.420496 0.358056 3 6 0 -1.635976 1.420471 0.357660 4 6 0 1.082319 0.672078 -1.243833 5 1 0 0.584274 -1.449515 -1.781266 6 1 0 0.584098 1.449011 -1.781664 7 6 0 -0.916819 -0.771145 1.502173 8 1 0 -1.356773 -1.138170 2.452575 9 1 0 0.135051 -1.136441 1.493528 10 6 0 -0.916876 0.771539 1.501926 11 1 0 -1.356771 1.138834 2.452251 12 1 0 0.134966 1.136914 1.493069 13 1 0 -1.634988 2.509348 0.378112 14 1 0 -1.634619 -2.509368 0.378801 15 6 0 -2.230877 0.730687 -0.627184 16 1 0 -2.743379 1.222632 -1.450447 17 6 0 -2.230763 -0.731070 -0.626988 18 1 0 -2.743168 -1.223317 -1.450131 19 8 0 1.950057 -1.166140 -0.253702 20 8 0 1.949917 1.166222 -0.254023 21 6 0 2.550930 0.000165 0.380579 22 1 0 2.274821 0.000294 1.442324 23 1 0 3.626330 0.000199 0.159336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.242472 0.000000 3 C 3.785994 2.840967 0.000000 4 C 1.344451 3.785889 3.242530 0.000000 5 H 1.068228 3.083207 4.212046 2.244557 0.000000 6 H 2.244558 4.211926 3.083221 1.068229 2.898526 7 C 3.397964 1.499188 2.574932 3.690527 3.673477 8 H 4.452930 2.131798 3.318624 4.784307 4.667976 9 H 2.933420 2.122691 3.311274 3.414850 3.320254 10 C 3.690550 2.574933 1.499187 3.397921 4.238618 11 H 4.784317 3.318685 2.131803 4.452870 5.328214 12 H 3.414786 3.311213 2.122686 2.933288 4.196755 13 H 4.487499 3.929896 1.089070 3.659238 5.025995 14 H 3.659109 1.089070 3.929896 4.487348 3.273020 15 C 3.650535 2.439760 1.341502 3.370602 3.743028 16 H 4.274388 3.388745 2.129491 3.870628 4.280547 17 C 3.370573 1.341502 2.439761 3.650456 3.126172 18 H 3.870548 2.129491 3.388745 4.274275 3.351519 19 O 1.405926 3.646526 4.463626 2.261056 2.068603 20 O 2.261056 4.463514 3.646564 1.405926 3.322579 21 C 2.290633 4.421233 4.421310 2.290634 3.262343 22 H 3.014762 4.299658 4.299737 3.014763 3.918089 23 H 2.981995 5.454139 5.454207 2.981995 3.888664 6 7 8 9 10 6 H 0.000000 7 C 4.238565 0.000000 8 H 5.328158 1.109744 0.000000 9 H 4.196795 1.113529 1.773503 0.000000 10 C 3.673399 1.542684 2.178126 2.178764 0.000000 11 H 4.667892 2.178124 2.277004 2.884711 1.109743 12 H 3.320090 2.178766 2.884778 2.273355 1.113530 13 H 3.273116 3.541315 4.205376 4.203448 2.190576 14 H 5.025841 2.190576 2.501584 2.501854 3.541316 15 C 3.126163 2.918289 3.706967 3.685269 2.502275 16 H 3.351574 4.003678 4.767562 4.745269 3.500872 17 C 3.742923 2.502276 3.226964 3.202810 2.918289 18 H 4.280414 3.500873 4.142518 4.117866 4.003678 19 O 3.322579 3.384981 4.273153 2.519512 3.880224 20 O 2.068603 3.880179 4.854904 3.413200 3.384913 21 C 3.262343 3.725342 4.567178 2.892576 3.725335 22 H 3.918090 3.284093 3.937662 2.423511 3.284099 23 H 3.888665 4.799831 5.602333 3.906539 4.799816 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 2.501552 2.501888 0.000000 14 H 4.205445 4.203379 5.018716 0.000000 15 C 3.227006 3.202766 2.128225 3.444632 0.000000 16 H 4.142554 4.117828 2.495556 4.301549 1.087396 17 C 3.707036 3.685198 3.444632 2.128225 1.461757 18 H 4.767645 4.745184 4.301549 2.495556 2.181241 19 O 4.854915 3.413183 5.173099 3.879977 4.606263 20 O 4.273038 2.519372 3.880093 5.172942 4.219950 21 C 4.567112 2.892527 4.880360 4.880223 4.941147 22 H 3.937599 2.423522 4.765974 4.765837 5.011752 23 H 5.602253 3.906479 5.833109 5.832981 5.954754 16 17 18 19 20 16 H 0.000000 17 C 2.181241 0.000000 18 H 2.445949 1.087396 0.000000 19 O 5.400627 4.219939 4.843663 0.000000 20 O 4.843721 4.606181 5.400520 2.332362 0.000000 21 C 5.733829 4.941101 5.733749 1.457267 1.457267 22 H 5.919845 5.011710 5.919774 2.083877 2.083877 23 H 6.682734 5.954712 6.682654 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.097058 0.000000 23 H 1.097922 1.863500 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): 1.7691450 0.8252579 0.7936284 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 365.5688636847 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000318 0.000000 -0.000039 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) = -0.577001313238E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-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=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295574 -0.000001033 0.000114268 2 6 -0.000392986 0.000007199 0.000011243 3 6 -0.000393044 -0.000007232 0.000011297 4 6 0.000295571 0.000001096 0.000114282 5 1 0.000019010 0.000001216 0.000017672 6 1 0.000019011 -0.000001209 0.000017675 7 6 -0.000177084 -0.000003753 -0.000126293 8 1 0.000002721 0.000001091 -0.000009095 9 1 -0.000020649 0.000001642 -0.000026571 10 6 -0.000176920 0.000003738 -0.000126413 11 1 0.000002780 -0.000001079 -0.000009119 12 1 -0.000020654 -0.000001676 -0.000026618 13 1 -0.000033387 -0.000000832 0.000001804 14 1 -0.000033372 0.000000828 0.000001793 15 6 -0.000566448 0.000005177 0.000127888 16 1 -0.000057970 -0.000001313 0.000022477 17 6 -0.000566367 -0.000005196 0.000127835 18 1 -0.000057957 0.000001309 0.000022458 19 8 0.000617626 0.000002694 -0.000065215 20 8 0.000617610 -0.000002668 -0.000065162 21 6 0.000532437 0.000000001 -0.000110401 22 1 0.000053299 -0.000000001 -0.000007579 23 1 0.000041199 -0.000000001 -0.000018226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617626 RMS 0.000185133 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005677937 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79138 # 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 1.089561 -0.672370 -1.240498 2 6 0 -1.645673 -1.420504 0.358218 3 6 0 -1.645875 1.420478 0.357824 4 6 0 1.089480 0.672077 -1.240683 5 1 0 0.589022 -1.449495 -1.775940 6 1 0 0.588845 1.448994 -1.776338 7 6 0 -0.920955 -0.771147 1.498683 8 1 0 -1.356097 -1.138182 2.451300 9 1 0 0.130978 -1.136179 1.484849 10 6 0 -0.921008 0.771541 1.498433 11 1 0 -1.356079 1.138853 2.450975 12 1 0 0.130899 1.136643 1.484375 13 1 0 -1.645071 2.509351 0.378414 14 1 0 -1.644696 -2.509371 0.379100 15 6 0 -2.245588 0.730687 -0.624081 16 1 0 -2.762193 1.222623 -1.444801 17 6 0 -2.245471 -0.731071 -0.623886 18 1 0 -2.761975 -1.223309 -1.444488 19 8 0 1.961874 -1.166138 -0.254680 20 8 0 1.961734 1.166221 -0.255001 21 6 0 2.564697 0.000164 0.377794 22 1 0 2.291683 0.000294 1.440340 23 1 0 3.639413 0.000199 0.153299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.255319 0.000000 3 C 3.797006 2.840982 0.000000 4 C 1.344447 3.796899 3.255379 0.000000 5 H 1.068252 3.090199 4.217162 2.244555 0.000000 6 H 2.244555 4.217039 3.090216 1.068252 2.898490 7 C 3.399271 1.499180 2.574935 3.691730 3.669242 8 H 4.452819 2.131796 3.318638 4.784206 4.663686 9 H 2.926007 2.122882 3.311176 3.408378 3.307676 10 C 3.691749 2.574935 1.499180 3.399222 4.234939 11 H 4.784209 3.318705 2.131802 4.452750 5.324451 12 H 3.408298 3.311109 2.122877 2.925857 4.186603 13 H 4.496936 3.929907 1.089068 3.670807 5.030395 14 H 3.670672 1.089068 3.929907 4.496780 3.279791 15 C 3.670389 2.439760 1.341493 3.392096 3.756992 16 H 4.297528 3.388748 2.129499 3.896171 4.298896 17 C 3.392064 1.341493 2.439760 3.670308 3.142883 18 H 3.896085 2.129499 3.388748 4.297410 3.374937 19 O 1.405907 3.668071 4.481250 2.261041 2.068634 20 O 2.261041 4.481135 3.668111 1.405907 3.322584 21 C 2.290677 4.443636 4.443716 2.290677 3.262419 22 H 3.014045 4.323474 4.323555 3.014045 3.917321 23 H 2.982745 5.476544 5.476614 2.982745 3.889533 6 7 8 9 10 6 H 0.000000 7 C 4.234889 0.000000 8 H 5.324397 1.109749 0.000000 9 H 4.186658 1.113554 1.773534 0.000000 10 C 3.669158 1.542689 2.178142 2.178590 0.000000 11 H 4.663592 2.178140 2.277035 2.884528 1.109748 12 H 3.307495 2.178593 2.884602 2.272821 1.113556 13 H 3.279893 3.541330 4.205337 4.203384 2.190592 14 H 5.030236 2.190591 2.501493 2.502271 3.541330 15 C 3.142877 2.918267 3.706998 3.685219 2.502248 16 H 3.374999 4.003670 4.767610 4.745232 3.500865 17 C 3.756885 2.502248 3.226995 3.202872 2.918267 18 H 4.298759 3.500866 4.142573 4.117984 4.003670 19 O 3.322584 3.397206 4.281594 2.525677 3.890889 20 O 2.068635 3.890848 4.862339 3.417570 3.397131 21 C 3.262420 3.741802 4.579071 2.905139 3.741790 22 H 3.917321 3.304477 3.952779 2.441761 3.304479 23 H 3.889534 4.816844 5.615322 3.920905 4.816824 11 12 13 14 15 11 H 0.000000 12 H 1.773535 0.000000 13 H 2.501458 2.502308 0.000000 14 H 4.205414 4.203308 5.018723 0.000000 15 C 3.227041 3.202823 2.128207 3.444622 0.000000 16 H 4.142613 4.117942 2.495544 4.301534 1.087411 17 C 3.707075 3.685140 3.444622 2.128207 1.461758 18 H 4.767703 4.745138 4.301534 2.495545 2.181243 19 O 4.862342 3.417541 5.188457 3.900424 4.630026 20 O 4.281464 2.525521 3.900545 5.188294 4.245876 21 C 4.578993 2.905078 4.900833 4.900690 4.967521 22 H 3.952703 2.441764 4.787597 4.787456 5.038068 23 H 5.615228 3.920834 5.854255 5.854122 5.980901 16 17 18 19 20 16 H 0.000000 17 C 2.181243 0.000000 18 H 2.445932 1.087411 0.000000 19 O 5.425806 4.245863 4.871721 0.000000 20 O 4.871784 4.629942 5.425694 2.332359 0.000000 21 C 5.761251 4.967473 5.761167 1.457286 1.457286 22 H 5.946409 5.038024 5.946335 2.083850 2.083850 23 H 6.710350 5.980856 6.710266 2.083489 2.083489 21 22 23 21 C 0.000000 22 H 1.097060 0.000000 23 H 1.097913 1.863559 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): 1.7733591 0.8185595 0.7866019 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 365.1758056525 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000292 0.000000 -0.000069 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) = -0.578097582102E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-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=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251484 -0.000001008 0.000130938 2 6 -0.000352404 0.000009301 -0.000003206 3 6 -0.000352478 -0.000009330 -0.000003133 4 6 0.000251479 0.000001065 0.000130952 5 1 0.000015562 0.000001505 0.000019551 6 1 0.000015562 -0.000001497 0.000019555 7 6 -0.000137922 -0.000004402 -0.000140805 8 1 0.000006282 0.000001331 -0.000011468 9 1 -0.000018487 0.000001713 -0.000027590 10 6 -0.000137756 0.000004396 -0.000140930 11 1 0.000006347 -0.000001321 -0.000011499 12 1 -0.000018498 -0.000001747 -0.000027640 13 1 -0.000029678 -0.000001025 0.000000543 14 1 -0.000029661 0.000001021 0.000000529 15 6 -0.000527050 0.000006577 0.000119352 16 1 -0.000054162 -0.000001598 0.000022796 17 6 -0.000526953 -0.000006591 0.000119291 18 1 -0.000054147 0.000001593 0.000022774 19 8 0.000554017 0.000003639 -0.000043693 20 8 0.000553997 -0.000003618 -0.000043641 21 6 0.000495773 -0.000000003 -0.000105493 22 1 0.000052132 -0.000000001 -0.000007988 23 1 0.000036560 -0.000000001 -0.000019197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554017 RMS 0.000168658 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007510908 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04904 # 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 1.096174 -0.672367 -1.236693 2 6 0 -1.655337 -1.420510 0.358055 3 6 0 -1.655541 1.420484 0.357662 4 6 0 1.096093 0.672075 -1.236878 5 1 0 0.593022 -1.449475 -1.769755 6 1 0 0.592846 1.448976 -1.770152 7 6 0 -0.924415 -0.771150 1.494543 8 1 0 -1.354374 -1.138185 2.449518 9 1 0 0.127543 -1.135941 1.475148 10 6 0 -0.924464 0.771543 1.494289 11 1 0 -1.354338 1.138863 2.449193 12 1 0 0.127471 1.136396 1.474657 13 1 0 -1.654859 2.509353 0.378361 14 1 0 -1.654477 -2.509375 0.379042 15 6 0 -2.260547 0.730687 -0.620976 16 1 0 -2.781619 1.222615 -1.438892 17 6 0 -2.260427 -0.731072 -0.620783 18 1 0 -2.781394 -1.223301 -1.438585 19 8 0 1.973461 -1.166134 -0.255319 20 8 0 1.973320 1.166217 -0.255639 21 6 0 2.578666 0.000164 0.374928 22 1 0 2.309472 0.000293 1.438450 23 1 0 3.652535 0.000198 0.146448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.267071 0.000000 3 C 3.807090 2.840994 0.000000 4 C 1.344443 3.806979 3.267134 0.000000 5 H 1.068276 3.095728 4.221209 2.244552 0.000000 6 H 2.244552 4.221083 3.095747 1.068276 2.898451 7 C 3.398851 1.499173 2.574937 3.691343 3.663111 8 H 4.450879 2.131785 3.318637 4.782400 4.657416 9 H 2.916715 2.123097 3.311113 3.400308 3.293079 10 C 3.691357 2.574937 1.499173 3.398796 4.229618 11 H 4.782396 3.318712 2.131791 4.450799 5.318949 12 H 3.400210 3.311038 2.123091 2.916546 4.174886 13 H 4.505544 3.929916 1.089067 3.681348 5.033855 14 H 3.681206 1.089067 3.929916 4.505381 3.285113 15 C 3.689884 2.439761 1.341486 3.413180 3.770365 16 H 4.320778 3.388752 2.129510 3.921805 4.317145 17 C 3.413146 1.341486 2.439761 3.689800 3.158863 18 H 3.921712 2.129510 3.388753 4.320653 3.398164 19 O 1.405892 3.689053 4.498444 2.261028 2.068673 20 O 2.261027 4.498325 3.689095 1.405892 3.322592 21 C 2.290721 4.466026 4.466108 2.290721 3.262499 22 H 3.013462 4.348063 4.348146 3.013463 3.916709 23 H 2.983354 5.498790 5.498863 2.983354 3.890244 6 7 8 9 10 6 H 0.000000 7 C 4.229571 0.000000 8 H 5.318899 1.109756 0.000000 9 H 4.174958 1.113582 1.773551 0.000000 10 C 3.663020 1.542693 2.178153 2.178435 0.000000 11 H 4.657312 2.178151 2.277049 2.884349 1.109755 12 H 3.292880 2.178438 2.884431 2.272337 1.113584 13 H 3.285222 3.541343 4.205297 4.203340 2.190607 14 H 5.033690 2.190607 2.501418 2.502672 3.541344 15 C 3.158859 2.918250 3.706989 3.685242 2.502226 16 H 3.398233 4.003666 4.767614 4.745276 3.500864 17 C 3.770255 2.502227 3.226984 3.203007 2.918250 18 H 4.317001 3.500864 4.142581 4.118178 4.003666 19 O 3.322592 3.408184 4.288522 2.530384 3.900473 20 O 2.068674 3.900436 4.868439 3.420884 3.408103 21 C 3.262500 3.757665 4.590052 2.917057 3.757647 22 H 3.916709 3.325102 3.967640 2.460323 3.325099 23 H 3.890245 4.833302 5.627538 3.934694 4.833277 11 12 13 14 15 11 H 0.000000 12 H 1.773551 0.000000 13 H 2.501379 2.502713 0.000000 14 H 4.205383 4.203255 5.018728 0.000000 15 C 3.227036 3.202953 2.128189 3.444613 0.000000 16 H 4.142626 4.118131 2.495535 4.301521 1.087426 17 C 3.707075 3.685154 3.444613 2.128189 1.461759 18 H 4.767717 4.745170 4.301521 2.495535 2.181246 19 O 4.868433 3.420840 5.203409 3.920286 4.653865 20 O 4.288376 2.530211 3.920415 5.203240 4.271860 21 C 4.589959 2.916982 4.921257 4.921108 4.994344 22 H 3.967549 2.460319 4.809895 4.809748 5.065549 23 H 5.627429 3.934610 5.875208 5.875068 6.007253 16 17 18 19 20 16 H 0.000000 17 C 2.181246 0.000000 18 H 2.445916 1.087426 0.000000 19 O 5.451400 4.271844 4.900208 0.000000 20 O 4.900277 4.653778 5.451281 2.332352 0.000000 21 C 5.789386 4.994294 5.789296 1.457305 1.457305 22 H 5.974310 5.065503 5.974231 2.083822 2.083822 23 H 6.738393 6.007205 6.738302 2.083515 2.083515 21 22 23 21 C 0.000000 22 H 1.097062 0.000000 23 H 1.097905 1.863622 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): 1.7781028 0.8121573 0.7797746 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 364.8063745240 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000267 0.000000 -0.000095 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) = -0.579103304249E-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=1.19D-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=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-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=2.44D-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 0.000215338 -0.000000980 0.000141910 2 6 -0.000316932 0.000011413 -0.000014506 3 6 -0.000317023 -0.000011437 -0.000014415 4 6 0.000215330 0.000001029 0.000141923 5 1 0.000012915 0.000001776 0.000020797 6 1 0.000012915 -0.000001770 0.000020800 7 6 -0.000105972 -0.000005041 -0.000150924 8 1 0.000009103 0.000001565 -0.000013537 9 1 -0.000016947 0.000001783 -0.000028053 10 6 -0.000105807 0.000005049 -0.000151052 11 1 0.000009171 -0.000001557 -0.000013575 12 1 -0.000016967 -0.000001819 -0.000028104 13 1 -0.000026451 -0.000001221 -0.000000431 14 1 -0.000026431 0.000001218 -0.000000449 15 6 -0.000489927 0.000007998 0.000112568 16 1 -0.000050362 -0.000001887 0.000023177 17 6 -0.000489817 -0.000008008 0.000112498 18 1 -0.000050345 0.000001882 0.000023150 19 8 0.000497931 0.000004562 -0.000026891 20 8 0.000497910 -0.000004548 -0.000026841 21 6 0.000459949 -0.000000006 -0.000099945 22 1 0.000050437 -0.000000001 -0.000008663 23 1 0.000031981 -0.000000001 -0.000019436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497931 RMS 0.000154285 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009625243 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30670 # 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 1.102302 -0.672364 -1.232324 2 6 0 -1.664763 -1.420516 0.357603 3 6 0 -1.664971 1.420488 0.357213 4 6 0 1.102220 0.672074 -1.232508 5 1 0 0.596381 -1.449453 -1.762837 6 1 0 0.596204 1.448956 -1.763233 7 6 0 -0.927253 -0.771152 1.489817 8 1 0 -1.351701 -1.138180 2.447267 9 1 0 0.124688 -1.135728 1.464537 10 6 0 -0.927296 0.771545 1.489559 11 1 0 -1.351644 1.138866 2.446940 12 1 0 0.124622 1.136174 1.464026 13 1 0 -1.664351 2.509356 0.377990 14 1 0 -1.663960 -2.509377 0.378665 15 6 0 -2.275695 0.730688 -0.617857 16 1 0 -2.801557 1.222608 -1.432726 17 6 0 -2.275572 -0.731073 -0.617666 18 1 0 -2.801323 -1.223294 -1.432425 19 8 0 1.984807 -1.166129 -0.255655 20 8 0 1.984665 1.166213 -0.255973 21 6 0 2.592743 0.000164 0.372014 22 1 0 2.327967 0.000293 1.436647 23 1 0 3.665619 0.000198 0.138948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.277842 0.000000 3 C 3.816341 2.841004 0.000000 4 C 1.344438 3.816226 3.277909 0.000000 5 H 1.068301 3.099980 4.224321 2.244549 0.000000 6 H 2.244549 4.224191 3.100002 1.068301 2.898409 7 C 3.396896 1.499167 2.574939 3.689542 3.655312 8 H 4.447302 2.131763 3.318621 4.779068 4.649396 9 H 2.905769 2.123333 3.311086 3.390836 3.276715 10 C 3.689551 2.574939 1.499167 3.396834 4.222855 11 H 4.779057 3.318705 2.131770 4.447210 5.311912 12 H 3.390719 3.311002 2.123326 2.905578 4.161811 13 H 4.513404 3.929924 1.089065 3.690965 5.036488 14 H 3.690814 1.089066 3.929924 4.513232 3.289166 15 C 3.709041 2.439762 1.341481 3.433882 3.783228 16 H 4.344099 3.388758 2.129522 3.947487 4.335305 17 C 3.433843 1.341481 2.439762 3.708953 3.174208 18 H 3.947385 2.129522 3.388759 4.343966 3.421215 19 O 1.405881 3.709469 4.515205 2.261015 2.068718 20 O 2.261015 4.515082 3.709515 1.405881 3.322601 21 C 2.290766 4.488307 4.488393 2.290766 3.262582 22 H 3.012993 4.373206 4.373293 3.012994 3.916229 23 H 2.983844 5.520798 5.520875 2.983844 3.890822 6 7 8 9 10 6 H 0.000000 7 C 4.222811 0.000000 8 H 5.311865 1.109764 0.000000 9 H 4.161901 1.113613 1.773552 0.000000 10 C 3.655215 1.542697 2.178158 2.178299 0.000000 11 H 4.649282 2.178155 2.277046 2.884171 1.109763 12 H 3.276495 2.178302 2.884264 2.271902 1.113615 13 H 3.289284 3.541356 4.205255 4.203317 2.190621 14 H 5.036315 2.190621 2.501360 2.503057 3.541357 15 C 3.174209 2.918237 3.706941 3.685337 2.502209 16 H 3.421294 4.003667 4.767572 4.745397 3.500866 17 C 3.783113 2.502210 3.226932 3.203212 2.918237 18 H 4.335152 3.500866 4.142542 4.118446 4.003667 19 O 3.322601 3.418007 4.294048 2.533778 3.909053 20 O 2.068719 3.909020 4.873302 3.423245 3.417918 21 C 3.262582 3.772902 4.600124 2.928337 3.772879 22 H 3.916230 3.345805 3.982139 2.479065 3.345799 23 H 3.890823 4.849155 5.638949 3.947874 4.849124 11 12 13 14 15 11 H 0.000000 12 H 1.773552 0.000000 13 H 2.501316 2.503103 0.000000 14 H 4.205351 4.203222 5.018733 0.000000 15 C 3.226989 3.203152 2.128171 3.444604 0.000000 16 H 4.142592 4.118394 2.495526 4.301509 1.087441 17 C 3.707037 3.685239 3.444604 2.128171 1.461760 18 H 4.767687 4.745279 4.301509 2.495526 2.181250 19 O 4.873287 3.423185 5.217954 3.939565 4.677711 20 O 4.293884 2.533587 3.939703 5.217776 4.297826 21 C 4.600016 2.928247 4.941551 4.941393 5.021474 22 H 3.982031 2.479053 4.832675 4.832520 5.093934 23 H 5.638822 3.947776 5.895896 5.895748 6.033704 16 17 18 19 20 16 H 0.000000 17 C 2.181250 0.000000 18 H 2.445902 1.087441 0.000000 19 O 5.477302 4.297808 4.929005 0.000000 20 O 4.929082 4.677620 5.477177 2.332342 0.000000 21 C 5.818069 5.021421 5.817972 1.457325 1.457325 22 H 6.003280 5.093885 6.003195 2.083791 2.083792 23 H 6.766744 6.033654 6.766645 2.083545 2.083546 21 22 23 21 C 0.000000 22 H 1.097064 0.000000 23 H 1.097899 1.863688 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): 1.7833271 0.8060359 0.7731466 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 364.4592127266 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580029019807E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-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=2.43D-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 0.000186157 -0.000000950 0.000147600 2 6 -0.000285851 0.000013451 -0.000023004 3 6 -0.000285960 -0.000013471 -0.000022892 4 6 0.000186149 0.000000988 0.000147607 5 1 0.000010953 0.000002009 0.000021420 6 1 0.000010953 -0.000002004 0.000021423 7 6 -0.000080575 -0.000005635 -0.000156880 8 1 0.000011199 0.000001783 -0.000015266 9 1 -0.000015907 0.000001842 -0.000027970 10 6 -0.000080415 0.000005657 -0.000157012 11 1 0.000011270 -0.000001776 -0.000015311 12 1 -0.000015936 -0.000001878 -0.000028021 13 1 -0.000023631 -0.000001412 -0.000001157 14 1 -0.000023608 0.000001409 -0.000001179 15 6 -0.000454672 0.000009387 0.000107157 16 1 -0.000046565 -0.000002168 0.000023544 17 6 -0.000454547 -0.000009390 0.000107080 18 1 -0.000046550 0.000002162 0.000023512 19 8 0.000448313 0.000005386 -0.000014133 20 8 0.000448288 -0.000005381 -0.000014086 21 6 0.000425035 -0.000000005 -0.000093917 22 1 0.000048288 -0.000000001 -0.000009424 23 1 0.000027612 -0.000000001 -0.000019092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454672 RMS 0.000141550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011954382 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56438 # 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 1.108028 -0.672362 -1.227498 2 6 0 -1.673964 -1.420520 0.356906 3 6 0 -1.674177 1.420493 0.356519 4 6 0 1.107946 0.672072 -1.227682 5 1 0 0.599229 -1.449430 -1.755333 6 1 0 0.599052 1.448935 -1.755728 7 6 0 -0.929546 -0.771154 1.484580 8 1 0 -1.348205 -1.138165 2.444592 9 1 0 0.122329 -1.135540 1.453152 10 6 0 -0.929584 0.771546 1.484319 11 1 0 -1.348125 1.138860 2.444265 12 1 0 0.122270 1.135977 1.452619 13 1 0 -1.673560 2.509358 0.377343 14 1 0 -1.673158 -2.509380 0.378011 15 6 0 -2.290987 0.730689 -0.614705 16 1 0 -2.821912 1.222602 -1.426308 17 6 0 -2.290859 -0.731074 -0.614517 18 1 0 -2.821667 -1.223288 -1.426014 19 8 0 1.995916 -1.166124 -0.255731 20 8 0 1.995773 1.166207 -0.256048 21 6 0 2.606849 0.000164 0.369080 22 1 0 2.346957 0.000293 1.434918 23 1 0 3.678610 0.000197 0.130966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.287789 0.000000 3 C 3.824894 2.841013 0.000000 4 C 1.344433 3.824773 3.287862 0.000000 5 H 1.068327 3.103191 4.226671 2.244545 0.000000 6 H 2.244545 4.226535 3.103218 1.068327 2.898365 7 C 3.393646 1.499161 2.574940 3.686549 3.646128 8 H 4.442331 2.131731 3.318589 4.774436 4.639909 9 H 2.893444 2.123590 3.311093 3.380203 3.258886 10 C 3.686554 2.574940 1.499161 3.393578 4.214896 11 H 4.774416 3.318684 2.131739 4.442226 5.303589 12 H 3.380064 3.311000 2.123583 2.893230 4.147623 13 H 4.520629 3.929931 1.089064 3.699798 5.038440 14 H 3.699634 1.089064 3.929931 4.520445 3.292171 15 C 3.727917 2.439763 1.341477 3.454262 3.795695 16 H 4.367475 3.388765 2.129537 3.973200 4.353414 17 C 3.454219 1.341477 2.439763 3.727824 3.189060 18 H 3.973088 2.129537 3.388766 4.367332 3.444143 19 O 1.405872 3.729351 4.531557 2.261005 2.068768 20 O 2.261004 4.531428 3.729401 1.405873 3.322612 21 C 2.290811 4.510415 4.510507 2.290811 3.262666 22 H 3.012618 4.398707 4.398799 3.012619 3.915859 23 H 2.984234 5.542521 5.542602 2.984234 3.891289 6 7 8 9 10 6 H 0.000000 7 C 4.214855 0.000000 8 H 5.303545 1.109773 0.000000 9 H 4.147733 1.113645 1.773536 0.000000 10 C 3.646023 1.542701 2.178157 2.178180 0.000000 11 H 4.639783 2.178154 2.277024 2.883996 1.109771 12 H 3.258643 2.178185 2.884099 2.271517 1.113647 13 H 3.292302 3.541368 4.205210 4.203315 2.190635 14 H 5.038257 2.190635 2.501316 2.503425 3.541369 15 C 3.189065 2.918228 3.706852 3.685503 2.502197 16 H 3.444232 4.003671 4.767483 4.745595 3.500872 17 C 3.795574 2.502197 3.226836 3.203486 2.918227 18 H 4.353252 3.500872 4.142454 4.118787 4.003671 19 O 3.322612 3.426807 4.298334 2.536049 3.916744 20 O 2.068769 3.916714 4.877067 3.424792 3.426710 21 C 3.262667 3.787527 4.609338 2.939026 3.787498 22 H 3.915860 3.366462 3.996217 2.497883 3.366451 23 H 3.891290 4.864397 5.649567 3.960456 4.864360 11 12 13 14 15 11 H 0.000000 12 H 1.773536 0.000000 13 H 2.501268 2.503477 0.000000 14 H 4.205318 4.203210 5.018737 0.000000 15 C 3.226901 3.203419 2.128154 3.444596 0.000000 16 H 4.142510 4.118729 2.495518 4.301498 1.087455 17 C 3.706959 3.685393 3.444596 2.128154 1.461762 18 H 4.767612 4.745463 4.301499 2.495518 2.181254 19 O 4.877041 3.424716 5.232112 3.958291 4.701520 20 O 4.298150 2.535838 3.958439 5.231924 4.323728 21 C 4.609212 2.938922 4.961655 4.961486 5.048791 22 H 3.996091 2.497864 4.855762 4.855598 5.122983 23 H 5.649422 3.960344 5.916275 5.916116 6.060176 16 17 18 19 20 16 H 0.000000 17 C 2.181254 0.000000 18 H 2.445890 1.087455 0.000000 19 O 5.503428 4.323706 4.958017 0.000000 20 O 4.958102 4.701424 5.503293 2.332331 0.000000 21 C 5.847154 5.048734 5.847048 1.457345 1.457345 22 H 6.033064 5.122931 6.032972 2.083759 2.083760 23 H 6.795304 6.060121 6.795197 2.083578 2.083579 21 22 23 21 C 0.000000 22 H 1.097067 0.000000 23 H 1.097894 1.863758 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): 1.7889738 0.8001681 0.7667071 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 364.1319927404 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000226 0.000000 -0.000139 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) = -0.580882468047E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-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=2.41D-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 0.000162980 -0.000000923 0.000148440 2 6 -0.000258526 0.000015341 -0.000028998 3 6 -0.000258652 -0.000015355 -0.000028861 4 6 0.000162973 0.000000948 0.000148447 5 1 0.000009561 0.000002185 0.000021447 6 1 0.000009562 -0.000002181 0.000021448 7 6 -0.000061063 -0.000006153 -0.000158910 8 1 0.000012600 0.000001974 -0.000016621 9 1 -0.000015251 0.000001876 -0.000027369 10 6 -0.000060910 0.000006188 -0.000159043 11 1 0.000012673 -0.000001969 -0.000016672 12 1 -0.000015287 -0.000001913 -0.000027421 13 1 -0.000021157 -0.000001590 -0.000001673 14 1 -0.000021132 0.000001587 -0.000001698 15 6 -0.000420874 0.000010687 0.000102743 16 1 -0.000042770 -0.000002428 0.000023830 17 6 -0.000420734 -0.000010684 0.000102658 18 1 -0.000042754 0.000002420 0.000023793 19 8 0.000404217 0.000006050 -0.000004836 20 8 0.000404191 -0.000006052 -0.000004799 21 6 0.000391044 -0.000000007 -0.000087500 22 1 0.000045740 -0.000000001 -0.000010119 23 1 0.000023570 -0.000000001 -0.000018288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420874 RMS 0.000130041 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014408448 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82208 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113456 -0.672359 -1.222331 2 6 0 -1.682964 -1.420524 0.356011 3 6 0 -1.683184 1.420496 0.355628 4 6 0 1.113374 0.672070 -1.222515 5 1 0 0.601718 -1.449407 -1.747402 6 1 0 0.601540 1.448912 -1.747797 7 6 0 -0.931388 -0.771156 1.478919 8 1 0 -1.344037 -1.138139 2.441552 9 1 0 0.120367 -1.135378 1.441139 10 6 0 -0.931421 0.771548 1.478652 11 1 0 -1.343932 1.138843 2.441224 12 1 0 0.120315 1.135805 1.440583 13 1 0 -1.682513 2.509360 0.376467 14 1 0 -1.682098 -2.509382 0.377126 15 6 0 -2.306387 0.730690 -0.611500 16 1 0 -2.842597 1.222597 -1.419644 17 6 0 -2.306254 -0.731075 -0.611316 18 1 0 -2.842339 -1.223283 -1.419358 19 8 0 2.006808 -1.166118 -0.255593 20 8 0 2.006665 1.166201 -0.255910 21 6 0 2.620922 0.000164 0.366152 22 1 0 2.366251 0.000293 1.433252 23 1 0 3.691469 0.000196 0.122658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.297102 0.000000 3 C 3.832908 2.841020 0.000000 4 C 1.344429 3.832780 3.297182 0.000000 5 H 1.068353 3.105633 4.228457 2.244540 0.000000 6 H 2.244541 4.228313 3.105667 1.068353 2.898319 7 C 3.389380 1.499155 2.574940 3.682621 3.635875 8 H 4.436244 2.131688 3.318541 4.768764 4.629275 9 H 2.880049 2.123868 3.311136 3.368677 3.239924 10 C 3.682621 2.574941 1.499155 3.389304 4.206017 11 H 4.768736 3.318647 2.131697 4.436126 5.294259 12 H 3.368515 3.311032 2.123861 2.879810 4.132592 13 H 4.527354 3.929937 1.089063 3.708013 5.039877 14 H 3.707834 1.089063 3.929937 4.527157 3.294386 15 C 3.746597 2.439765 1.341474 3.474412 3.807909 16 H 4.390916 3.388773 2.129552 3.998955 4.371537 17 C 3.474364 1.341474 2.439765 3.746496 3.203591 18 H 3.998831 2.129552 3.388774 4.390760 3.467027 19 O 1.405866 3.748761 4.547549 2.260994 2.068822 20 O 2.260994 4.547412 3.748817 1.405866 3.322624 21 C 2.290855 4.532316 4.532414 2.290856 3.262752 22 H 3.012321 4.424400 4.424497 3.012322 3.915580 23 H 2.984540 5.563941 5.564029 2.984540 3.891663 6 7 8 9 10 6 H 0.000000 7 C 4.205980 0.000000 8 H 5.294219 1.109783 0.000000 9 H 4.132723 1.113676 1.773503 0.000000 10 C 3.635762 1.542704 2.178149 2.178080 0.000000 11 H 4.629136 2.178146 2.276982 2.883821 1.109782 12 H 3.239657 2.178085 2.883937 2.271184 1.113679 13 H 3.294533 3.541380 4.205162 4.203334 2.190649 14 H 5.039682 2.190649 2.501289 2.503775 3.541381 15 C 3.203600 2.918221 3.706719 3.685740 2.502187 16 H 3.467129 4.003677 4.767346 4.745870 3.500880 17 C 3.807782 2.502188 3.226696 3.203830 2.918221 18 H 4.371362 3.500880 4.142317 4.119200 4.003677 19 O 3.322624 3.434753 4.301575 2.537421 3.923690 20 O 2.068823 3.923664 4.879907 3.425692 3.434648 21 C 3.262753 3.801591 4.617783 2.949208 3.801556 22 H 3.915582 3.386982 4.009855 2.516705 3.386965 23 H 3.891663 4.879061 5.659452 3.972492 4.879018 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 2.501235 2.503834 0.000000 14 H 4.205283 4.203216 5.018742 0.000000 15 C 3.226768 3.203755 2.128136 3.444588 0.000000 16 H 4.142380 4.119135 2.495509 4.301489 1.087469 17 C 3.706840 3.685617 3.444588 2.128136 1.461765 18 H 4.767490 4.745723 4.301489 2.495509 2.181259 19 O 4.879870 3.425598 5.245925 3.976521 4.725273 20 O 4.301370 2.537189 3.976684 5.245724 4.349544 21 C 4.617638 2.949088 4.981538 4.981357 5.076204 22 H 4.009709 2.516679 4.879007 4.878832 5.152479 23 H 5.659287 3.972364 5.936329 5.936157 6.086616 16 17 18 19 20 16 H 0.000000 17 C 2.181259 0.000000 18 H 2.445880 1.087469 0.000000 19 O 5.529711 4.349518 4.987169 0.000000 20 O 4.987263 4.725171 5.529565 2.332319 0.000000 21 C 5.876516 5.076142 5.876401 1.457366 1.457366 22 H 6.063426 5.152423 6.063328 2.083726 2.083726 23 H 6.824000 6.086556 6.823883 2.083613 2.083614 21 22 23 21 C 0.000000 22 H 1.097069 0.000000 23 H 1.097889 1.863829 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): 1.7949774 0.7945165 0.7604367 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 363.8215760609 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581669047205E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-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 0.000144872 -0.000000895 0.000144922 2 6 -0.000234383 0.000017023 -0.000032764 3 6 -0.000234523 -0.000017031 -0.000032603 4 6 0.000144863 0.000000905 0.000144922 5 1 0.000008631 0.000002294 0.000020912 6 1 0.000008630 -0.000002292 0.000020913 7 6 -0.000046758 -0.000006570 -0.000157279 8 1 0.000013352 0.000002129 -0.000017579 9 1 -0.000014871 0.000001883 -0.000026294 10 6 -0.000046615 0.000006620 -0.000157409 11 1 0.000013426 -0.000002127 -0.000017638 12 1 -0.000014917 -0.000001919 -0.000026345 13 1 -0.000018978 -0.000001747 -0.000002004 14 1 -0.000018951 0.000001745 -0.000002033 15 6 -0.000388159 0.000011866 0.000098969 16 1 -0.000038972 -0.000002657 0.000023975 17 6 -0.000388005 -0.000011856 0.000098875 18 1 -0.000038957 0.000002647 0.000023933 19 8 0.000364805 0.000006509 0.000001504 20 8 0.000364779 -0.000006517 0.000001533 21 6 0.000357954 -0.000000007 -0.000080761 22 1 0.000042839 -0.000000001 -0.000010630 23 1 0.000019937 -0.000000002 -0.000017121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388159 RMS 0.000119418 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016984160 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07978 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118700 -0.672357 -1.216943 2 6 0 -1.691803 -1.420526 0.354969 3 6 0 -1.692030 1.420499 0.354590 4 6 0 1.118617 0.672068 -1.217127 5 1 0 0.604012 -1.449382 -1.739210 6 1 0 0.603834 1.448888 -1.739605 7 6 0 -0.932889 -0.771158 1.472922 8 1 0 -1.339361 -1.138103 2.438208 9 1 0 0.118693 -1.135241 1.428653 10 6 0 -0.932915 0.771550 1.472650 11 1 0 -1.339230 1.138817 2.437879 12 1 0 0.118648 1.135659 1.428071 13 1 0 -1.691250 2.509362 0.375411 14 1 0 -1.690818 -2.509384 0.376059 15 6 0 -2.321873 0.730692 -0.608222 16 1 0 -2.863538 1.222593 -1.412740 17 6 0 -2.321734 -0.731076 -0.608043 18 1 0 -2.863267 -1.223279 -1.412465 19 8 0 2.017519 -1.166111 -0.255292 20 8 0 2.017375 1.166194 -0.255608 21 6 0 2.634918 0.000163 0.363252 22 1 0 2.385678 0.000293 1.431636 23 1 0 3.704177 0.000196 0.114179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.305993 0.000000 3 C 3.840568 2.841025 0.000000 4 C 1.344425 3.840429 3.306082 0.000000 5 H 1.068380 3.107601 4.229896 2.244536 0.000000 6 H 2.244536 4.229743 3.107643 1.068380 2.898270 7 C 3.384397 1.499149 2.574940 3.678034 3.624892 8 H 4.429346 2.131634 3.318476 4.762336 4.617837 9 H 2.865912 2.124166 3.311213 3.356541 3.220182 10 C 3.678030 2.574941 1.499149 3.384314 4.196514 11 H 4.762299 3.318593 2.131644 4.429214 5.284225 12 H 3.356356 3.311097 2.124158 2.865646 4.117000 13 H 4.533734 3.929942 1.089062 3.715801 5.040982 14 H 3.715604 1.089062 3.929942 4.533520 3.296090 15 C 3.765186 2.439767 1.341471 3.494449 3.820034 16 H 4.414453 3.388782 2.129567 4.024787 4.389754 17 C 3.494394 1.341471 2.439768 3.765078 3.217995 18 H 4.024649 2.129567 3.388782 4.414284 3.489972 19 O 1.405860 3.767787 4.563251 2.260985 2.068878 20 O 2.260985 4.563105 3.767850 1.405861 3.322636 21 C 2.290899 4.554003 4.554108 2.290899 3.262837 22 H 3.012086 4.450145 4.450248 3.012087 3.915374 23 H 2.984779 5.585072 5.585168 2.984779 3.891960 6 7 8 9 10 6 H 0.000000 7 C 4.196480 0.000000 8 H 5.284188 1.109796 0.000000 9 H 4.117152 1.113706 1.773452 0.000000 10 C 3.624771 1.542708 2.178135 2.177996 0.000000 11 H 4.617685 2.178132 2.276919 2.883646 1.109794 12 H 3.219890 2.178001 2.883775 2.270900 1.113709 13 H 3.296256 3.541391 4.205111 4.203373 2.190662 14 H 5.040771 2.190661 2.501279 2.504108 3.541392 15 C 3.218011 2.918217 3.706543 3.686045 2.502180 16 H 3.490089 4.003685 4.767159 4.746220 3.500889 17 C 3.819898 2.502181 3.226511 3.204241 2.918216 18 H 4.389565 3.500890 4.142128 4.119683 4.003685 19 O 3.322636 3.442037 4.303995 2.538142 3.930061 20 O 2.068879 3.930039 4.882019 3.426125 3.441923 21 C 3.262838 3.815173 4.625580 2.958988 3.815132 22 H 3.915375 3.407304 4.023064 2.535481 3.407283 23 H 3.891960 4.893214 5.668695 3.984062 4.893164 11 12 13 14 15 11 H 0.000000 12 H 1.773451 0.000000 13 H 2.501218 2.504173 0.000000 14 H 4.205246 4.203241 5.018746 0.000000 15 C 3.226591 3.204158 2.128118 3.444580 0.000000 16 H 4.142198 4.119612 2.495499 4.301480 1.087482 17 C 3.706677 3.685908 3.444580 2.128118 1.461768 18 H 4.767320 4.746056 4.301480 2.495500 2.181265 19 O 4.881970 3.426014 5.259454 3.994340 4.748973 20 O 4.303768 2.537888 3.994519 5.259238 4.375280 21 C 4.625415 2.958852 5.001195 5.000999 5.103647 22 H 4.022897 2.535448 4.902283 4.902095 5.182233 23 H 5.668508 3.983919 5.956071 5.955883 6.112999 16 17 18 19 20 16 H 0.000000 17 C 2.181265 0.000000 18 H 2.445873 1.087482 0.000000 19 O 5.556107 4.375249 5.016412 0.000000 20 O 5.016518 4.748864 5.555949 2.332306 0.000000 21 C 5.906057 5.103579 5.905931 1.457386 1.457387 22 H 6.094158 5.182172 6.094051 2.083690 2.083691 23 H 6.852782 6.112934 6.852653 2.083649 2.083650 21 22 23 21 C 0.000000 22 H 1.097071 0.000000 23 H 1.097885 1.863902 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): 1.8012671 0.7890363 0.7543093 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 363.5242160659 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582392335457E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-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=2.38D-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 0.000130928 -0.000000870 0.000137588 2 6 -0.000212899 0.000018447 -0.000034563 3 6 -0.000213053 -0.000018446 -0.000034377 4 6 0.000130922 0.000000865 0.000137584 5 1 0.000008056 0.000002329 0.000019869 6 1 0.000008055 -0.000002327 0.000019870 7 6 -0.000036948 -0.000006872 -0.000152313 8 1 0.000013517 0.000002246 -0.000018137 9 1 -0.000014679 0.000001861 -0.000024802 10 6 -0.000036823 0.000006936 -0.000152435 11 1 0.000013592 -0.000002247 -0.000018202 12 1 -0.000014733 -0.000001897 -0.000024850 13 1 -0.000017050 -0.000001881 -0.000002175 14 1 -0.000017021 0.000001879 -0.000002207 15 6 -0.000356224 0.000012880 0.000095508 16 1 -0.000035176 -0.000002846 0.000023931 17 6 -0.000356058 -0.000012864 0.000095408 18 1 -0.000035162 0.000002835 0.000023884 19 8 0.000329322 0.000006739 0.000005350 20 8 0.000329299 -0.000006756 0.000005362 21 6 0.000325736 -0.000000009 -0.000073733 22 1 0.000039637 -0.000000001 -0.000010879 23 1 0.000016762 -0.000000002 -0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356224 RMS 0.000109417 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019726437 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33750 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123882 -0.672355 -1.211456 2 6 0 -1.700527 -1.420529 0.353832 3 6 0 -1.700763 1.420502 0.353459 4 6 0 1.123799 0.672066 -1.211640 5 1 0 0.606281 -1.449358 -1.730924 6 1 0 0.606102 1.448863 -1.731320 7 6 0 -0.934162 -0.771159 1.466681 8 1 0 -1.334346 -1.138055 2.434627 9 1 0 0.117191 -1.135128 1.415845 10 6 0 -0.934183 0.771552 1.466406 11 1 0 -1.334188 1.138780 2.434298 12 1 0 0.117151 1.135538 1.415237 13 1 0 -1.699820 2.509365 0.374226 14 1 0 -1.699369 -2.509386 0.374861 15 6 0 -2.337431 0.730694 -0.604851 16 1 0 -2.884673 1.222591 -1.405606 17 6 0 -2.337284 -0.731078 -0.604676 18 1 0 -2.884384 -1.223277 -1.405343 19 8 0 2.028092 -1.166105 -0.254878 20 8 0 2.027947 1.166188 -0.255194 21 6 0 2.648806 0.000163 0.360400 22 1 0 2.405081 0.000293 1.430058 23 1 0 3.716727 0.000195 0.105675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.314691 0.000000 3 C 3.848068 2.841030 0.000000 4 C 1.344421 3.847918 3.314792 0.000000 5 H 1.068406 3.109405 4.231217 2.244531 0.000000 6 H 2.244531 4.231052 3.109458 1.068406 2.898220 7 C 3.379012 1.499144 2.574940 3.673078 3.613529 8 H 4.421954 2.131569 3.318393 4.755447 4.605948 9 H 2.851367 2.124482 3.311323 3.344083 3.200016 10 C 3.673069 2.574941 1.499143 3.378922 4.186691 11 H 4.755400 3.318524 2.131580 4.421808 5.273798 12 H 3.343874 3.311195 2.124473 2.851075 4.101129 13 H 4.539936 3.929946 1.089061 3.723367 5.041948 14 H 3.723147 1.089061 3.929947 4.539703 3.297576 15 C 3.783808 2.439770 1.341469 3.514505 3.832245 16 H 4.438133 3.388791 2.129582 4.050747 4.408163 17 C 3.514442 1.341469 2.439770 3.783691 3.232481 18 H 4.050593 2.129582 3.388791 4.437948 3.513098 19 O 1.405854 3.786536 4.578751 2.260976 2.068935 20 O 2.260976 4.578595 3.786609 1.405855 3.322648 21 C 2.290940 4.575490 4.575605 2.290941 3.262922 22 H 3.011897 4.475826 4.475937 3.011898 3.915224 23 H 2.984963 5.605951 5.606056 2.984963 3.892195 6 7 8 9 10 6 H 0.000000 7 C 4.186659 0.000000 8 H 5.273765 1.109810 0.000000 9 H 4.101303 1.113732 1.773382 0.000000 10 C 3.613402 1.542710 2.178114 2.177928 0.000000 11 H 4.605784 2.178111 2.276835 2.883471 1.109809 12 H 3.199697 2.177934 2.883613 2.270666 1.113735 13 H 3.297766 3.541402 4.205056 4.203430 2.190674 14 H 5.041719 2.190673 2.501285 2.504421 3.541403 15 C 3.232504 2.918214 3.706322 3.686417 2.502175 16 H 3.513231 4.003694 4.766922 4.746642 3.500899 17 C 3.832100 2.502175 3.226279 3.204717 2.918213 18 H 4.407957 3.500900 4.141889 4.120234 4.003694 19 O 3.322649 3.448868 4.305834 2.538467 3.936038 20 O 2.068936 3.936020 4.883614 3.426283 3.448746 21 C 3.262922 3.828375 4.632867 2.968489 3.828328 22 H 3.915225 3.427392 4.035878 2.554178 3.427367 23 H 3.892195 4.906943 5.677409 3.995268 4.906887 11 12 13 14 15 11 H 0.000000 12 H 1.773381 0.000000 13 H 2.501217 2.504494 0.000000 14 H 4.205205 4.203284 5.018751 0.000000 15 C 3.226368 3.204625 2.128100 3.444572 0.000000 16 H 4.141966 4.120155 2.495488 4.301472 1.087495 17 C 3.706471 3.686266 3.444572 2.128100 1.461772 18 H 4.767101 4.746460 4.301473 2.495489 2.181271 19 O 4.883552 3.426154 5.272777 4.011850 4.772642 20 O 4.305585 2.538191 4.012049 5.272542 4.400958 21 C 4.632682 2.968338 5.020641 5.020426 5.131076 22 H 4.035688 2.554138 4.925488 4.925286 5.212078 23 H 5.677200 3.995110 5.975537 5.975329 6.139325 16 17 18 19 20 16 H 0.000000 17 C 2.181271 0.000000 18 H 2.445868 1.087495 0.000000 19 O 5.582589 4.400922 5.045717 0.000000 20 O 5.045836 4.772525 5.582417 2.332293 0.000000 21 C 5.935697 5.131002 5.935558 1.457407 1.457407 22 H 6.125071 5.212012 6.124954 2.083654 2.083654 23 H 6.881621 6.139252 6.881478 2.083685 2.083686 21 22 23 21 C 0.000000 22 H 1.097073 0.000000 23 H 1.097880 1.863976 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): 1.8077679 0.7836789 0.7482946 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 363.2357816743 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 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) = -0.583054633960E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-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=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-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 0.000120275 -0.000000844 0.000127054 2 6 -0.000193600 0.000019576 -0.000034669 3 6 -0.000193765 -0.000019568 -0.000034454 4 6 0.000120262 0.000000823 0.000127044 5 1 0.000007741 0.000002288 0.000018389 6 1 0.000007741 -0.000002290 0.000018385 7 6 -0.000030881 -0.000007058 -0.000144411 8 1 0.000013178 0.000002321 -0.000018308 9 1 -0.000014596 0.000001815 -0.000022970 10 6 -0.000030772 0.000007134 -0.000144524 11 1 0.000013251 -0.000002324 -0.000018379 12 1 -0.000014658 -0.000001850 -0.000023014 13 1 -0.000015334 -0.000001986 -0.000002206 14 1 -0.000015303 0.000001985 -0.000002243 15 6 -0.000324869 0.000013709 0.000092073 16 1 -0.000031394 -0.000002993 0.000023664 17 6 -0.000324694 -0.000013684 0.000091969 18 1 -0.000031383 0.000002980 0.000023612 19 8 0.000297102 0.000006731 0.000007147 20 8 0.000297078 -0.000006759 0.000007145 21 6 0.000294367 -0.000000006 -0.000066456 22 1 0.000036186 0.000000001 -0.000010814 23 1 0.000014068 -0.000000002 -0.000014037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324869 RMS 0.000099851 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022501865 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59523 # 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 1.129127 -0.672355 -1.205991 2 6 0 -1.709191 -1.420530 0.352652 3 6 0 -1.709437 1.420504 0.352287 4 6 0 1.129044 0.672064 -1.206176 5 1 0 0.608695 -1.449334 -1.722713 6 1 0 0.608516 1.448836 -1.723110 7 6 0 -0.935324 -0.771160 1.460290 8 1 0 -1.329161 -1.137998 2.430877 9 1 0 0.115744 -1.135038 1.402862 10 6 0 -0.935339 0.771553 1.460010 11 1 0 -1.328974 1.138732 2.430548 12 1 0 0.115710 1.135439 1.402226 13 1 0 -1.708280 2.509368 0.372966 14 1 0 -1.707807 -2.509389 0.373584 15 6 0 -2.353053 0.730696 -0.601367 16 1 0 -2.905942 1.222591 -1.398251 17 6 0 -2.352898 -0.731079 -0.601198 18 1 0 -2.905636 -1.223275 -1.398002 19 8 0 2.038574 -1.166100 -0.254398 20 8 0 2.038428 1.166181 -0.254715 21 6 0 2.662563 0.000163 0.357619 22 1 0 2.424317 0.000293 1.428512 23 1 0 3.729127 0.000194 0.097289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323429 0.000000 3 C 3.855611 2.841035 0.000000 4 C 1.344419 3.855447 3.323544 0.000000 5 H 1.068432 3.111360 4.232650 2.244526 0.000000 6 H 2.244527 4.232472 3.111427 1.068432 2.898170 7 C 3.373540 1.499138 2.574939 3.668044 3.602141 8 H 4.414387 2.131493 3.318294 4.748394 4.593966 9 H 2.836747 2.124814 3.311464 3.331587 3.179780 10 C 3.668031 2.574940 1.499138 3.373444 4.176853 11 H 4.748338 3.318439 2.131505 4.414226 5.263290 12 H 3.331355 3.311321 2.124804 2.836428 4.085257 13 H 4.546135 3.929950 1.089060 3.730923 5.042971 14 H 3.730676 1.089060 3.929951 4.545877 3.299145 15 C 3.802591 2.439772 1.341467 3.534718 3.844723 16 H 4.462013 3.388800 2.129596 4.076896 4.426865 17 C 3.534645 1.341467 2.439772 3.802463 3.247263 18 H 4.076725 2.129596 3.388801 4.461809 3.536532 19 O 1.405847 3.805126 4.594146 2.260967 2.068991 20 O 2.260967 4.593976 3.805210 1.405849 3.322660 21 C 2.290979 4.596806 4.596932 2.290979 3.263004 22 H 3.011740 4.501344 4.501464 3.011742 3.915114 23 H 2.985107 5.626630 5.626747 2.985107 3.892381 6 7 8 9 10 6 H 0.000000 7 C 4.176824 0.000000 8 H 5.263260 1.109827 0.000000 9 H 4.085454 1.113755 1.773295 0.000000 10 C 3.602007 1.542713 2.178087 2.177874 0.000000 11 H 4.593790 2.178083 2.276729 2.883293 1.109825 12 H 3.179434 2.177880 2.883451 2.270478 1.113758 13 H 3.299364 3.541412 4.204997 4.203504 2.190685 14 H 5.042720 2.190685 2.501307 2.504714 3.541413 15 C 3.247294 2.918211 3.706059 3.686850 2.502170 16 H 3.536684 4.003703 4.766638 4.747130 3.500910 17 C 3.844566 2.502171 3.226003 3.205251 2.918211 18 H 4.426639 3.500910 4.141601 4.120845 4.003703 19 O 3.322660 3.455460 4.307335 2.538652 3.941809 20 O 2.068992 3.941793 4.884906 3.426352 3.455330 21 C 3.263005 3.841303 4.639792 2.977835 3.841251 22 H 3.915116 3.447221 4.048338 2.572769 3.447191 23 H 3.892382 4.920352 5.685718 4.006221 4.920290 11 12 13 14 15 11 H 0.000000 12 H 1.773294 0.000000 13 H 2.501232 2.504795 0.000000 14 H 4.205163 4.203342 5.018756 0.000000 15 C 3.226102 3.205151 2.128080 3.444564 0.000000 16 H 4.141686 4.120758 2.495475 4.301465 1.087507 17 C 3.706224 3.686682 3.444564 2.128081 1.461776 18 H 4.766836 4.746929 4.301465 2.495476 2.181279 19 O 4.884830 3.426207 5.285978 4.029163 4.796312 20 O 4.307063 2.538354 4.029387 5.285721 4.426615 21 C 4.639585 2.977670 5.039903 5.039666 5.158462 22 H 4.048124 2.572725 4.948534 4.948315 5.241866 23 H 5.685486 4.006049 5.994777 5.994547 6.165603 16 17 18 19 20 16 H 0.000000 17 C 2.181279 0.000000 18 H 2.445865 1.087507 0.000000 19 O 5.609143 4.426572 5.075067 0.000000 20 O 5.075200 4.796185 5.608955 2.332281 0.000000 21 C 5.965372 5.158381 5.965219 1.457428 1.457428 22 H 6.155994 5.241795 6.155867 2.083617 2.083617 23 H 6.910502 6.165523 6.910344 2.083721 2.083722 21 22 23 21 C 0.000000 22 H 1.097075 0.000000 23 H 1.097876 1.864051 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): 1.8144015 0.7783948 0.7423614 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 362.9519949988 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 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) = -0.583657496028E-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=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-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 0.000112038 -0.000000810 0.000114015 2 6 -0.000176050 0.000020386 -0.000033360 3 6 -0.000176225 -0.000020370 -0.000033117 4 6 0.000112031 0.000000766 0.000113992 5 1 0.000007591 0.000002172 0.000016553 6 1 0.000007589 -0.000002175 0.000016549 7 6 -0.000027744 -0.000007129 -0.000134085 8 1 0.000012434 0.000002355 -0.000018124 9 1 -0.000014555 0.000001754 -0.000020888 10 6 -0.000027657 0.000007216 -0.000134187 11 1 0.000012504 -0.000002362 -0.000018198 12 1 -0.000014626 -0.000001785 -0.000020927 13 1 -0.000013793 -0.000002059 -0.000002121 14 1 -0.000013762 0.000002059 -0.000002161 15 6 -0.000294008 0.000014310 0.000088432 16 1 -0.000027651 -0.000003093 0.000023157 17 6 -0.000293824 -0.000014278 0.000088325 18 1 -0.000027642 0.000003077 0.000023101 19 8 0.000267551 0.000006499 0.000007366 20 8 0.000267527 -0.000006526 0.000007336 21 6 0.000263872 -0.000000007 -0.000058980 22 1 0.000032553 0.000000001 -0.000010413 23 1 0.000011846 -0.000000002 -0.000012263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294008 RMS 0.000090610 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025309952 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85296 # 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 1.134555 -0.672356 -1.200669 2 6 0 -1.717847 -1.420532 0.351482 3 6 0 -1.718106 1.420507 0.351127 4 6 0 1.134472 0.672061 -1.200855 5 1 0 0.611422 -1.449311 -1.714743 6 1 0 0.611242 1.448810 -1.715143 7 6 0 -0.936486 -0.771160 1.453838 8 1 0 -1.323962 -1.137931 2.427028 9 1 0 0.114245 -1.134968 1.389839 10 6 0 -0.936497 0.771555 1.453553 11 1 0 -1.323747 1.138674 2.426700 12 1 0 0.114214 1.135363 1.389175 13 1 0 -1.716692 2.509371 0.371683 14 1 0 -1.716192 -2.509391 0.372283 15 6 0 -2.368734 0.730700 -0.597754 16 1 0 -2.927295 1.222592 -1.390691 17 6 0 -2.368570 -0.731081 -0.597593 18 1 0 -2.926969 -1.223273 -1.390457 19 8 0 2.049015 -1.166095 -0.253901 20 8 0 2.048868 1.166175 -0.254220 21 6 0 2.676169 0.000163 0.354931 22 1 0 2.443247 0.000294 1.426997 23 1 0 3.741386 0.000193 0.089163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.332437 0.000000 3 C 3.863395 2.841039 0.000000 4 C 1.344417 3.863214 3.332569 0.000000 5 H 1.068457 3.113777 4.234427 2.244523 0.000000 6 H 2.244523 4.234231 3.113862 1.068457 2.898120 7 C 3.368290 1.499132 2.574938 3.663216 3.591074 8 H 4.406955 2.131408 3.318180 4.741467 4.582241 9 H 2.822370 2.125157 3.311629 3.319325 3.159814 10 C 3.663199 2.574939 1.499131 3.368189 4.167301 11 H 4.741401 3.318340 2.131421 4.406782 5.253008 12 H 3.319071 3.311473 2.125147 2.822026 4.069651 13 H 4.552503 3.929955 1.089059 3.738679 5.044249 14 H 3.738400 1.089059 3.929955 4.552218 3.301095 15 C 3.821663 2.439774 1.341464 3.555224 3.857646 16 H 4.486152 3.388810 2.129609 4.103300 4.445963 17 C 3.555142 1.341464 2.439775 3.821523 3.262549 18 H 4.103109 2.129609 3.388810 4.485927 3.560402 19 O 1.405839 3.823673 4.609530 2.260958 2.069044 20 O 2.260958 4.609346 3.823770 1.405840 3.322671 21 C 2.291014 4.617983 4.618121 2.291015 3.263082 22 H 3.011604 4.526608 4.526738 3.011606 3.915031 23 H 2.985223 5.647167 5.647297 2.985223 3.892533 6 7 8 9 10 6 H 0.000000 7 C 4.167273 0.000000 8 H 5.252982 1.109846 0.000000 9 H 4.069869 1.113772 1.773192 0.000000 10 C 3.590934 1.542715 2.178054 2.177832 0.000000 11 H 4.582056 2.178049 2.276604 2.883115 1.109844 12 H 3.159443 2.177839 2.883289 2.270331 1.113775 13 H 3.301350 3.541421 4.204936 4.203592 2.190696 14 H 5.043971 2.190696 2.501345 2.504987 3.541423 15 C 3.262590 2.918209 3.705757 3.687334 2.502166 16 H 3.560574 4.003712 4.766311 4.747673 3.500919 17 C 3.857476 2.502167 3.225688 3.205836 2.918209 18 H 4.445715 3.500920 4.141269 4.121507 4.003712 19 O 3.322672 3.462017 4.308729 2.538934 3.947552 20 O 2.069045 3.947539 4.886100 3.426508 3.461881 21 C 3.263083 3.854064 4.646492 2.987141 3.854008 22 H 3.915033 3.466765 4.060478 2.591226 3.466730 23 H 3.892533 4.933539 5.693741 4.017026 4.933472 11 12 13 14 15 11 H 0.000000 12 H 1.773190 0.000000 13 H 2.501262 2.505076 0.000000 14 H 4.205119 4.203414 5.018762 0.000000 15 C 3.225797 3.205725 2.128060 3.444556 0.000000 16 H 4.141363 4.121413 2.495461 4.301458 1.087519 17 C 3.705939 3.687150 3.444556 2.128061 1.461780 18 H 4.766530 4.747453 4.301458 2.495461 2.181287 19 O 4.886011 3.426348 5.299146 4.046398 4.820017 20 O 4.308436 2.538618 4.046649 5.298865 4.452287 21 C 4.646263 2.986964 5.059015 5.058754 5.185783 22 H 4.060241 2.591178 4.971342 4.971104 5.271458 23 H 5.693486 4.016841 6.013851 6.013595 6.191854 16 17 18 19 20 16 H 0.000000 17 C 2.181287 0.000000 18 H 2.445865 1.087518 0.000000 19 O 5.635759 4.452237 5.104453 0.000000 20 O 5.104600 4.819880 5.635552 2.332270 0.000000 21 C 5.995026 5.185693 5.994858 1.457449 1.457449 22 H 6.186768 5.271381 6.186629 2.083579 2.083579 23 H 6.939419 6.191765 6.939243 2.083757 2.083757 21 22 23 21 C 0.000000 22 H 1.097077 0.000000 23 H 1.097870 1.864125 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): 1.8210876 0.7731373 0.7364806 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 362.6686944544 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584202204078E-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=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105406 -0.000000786 0.000099279 2 6 -0.000159845 0.000020871 -0.000030948 3 6 -0.000160020 -0.000020847 -0.000030678 4 6 0.000105403 0.000000720 0.000099244 5 1 0.000007518 0.000001994 0.000014458 6 1 0.000007518 -0.000001998 0.000014449 7 6 -0.000026677 -0.000007104 -0.000121962 8 1 0.000011397 0.000002353 -0.000017639 9 1 -0.000014504 0.000001683 -0.000018654 10 6 -0.000026616 0.000007200 -0.000122049 11 1 0.000011464 -0.000002362 -0.000017715 12 1 -0.000014579 -0.000001710 -0.000018690 13 1 -0.000012399 -0.000002103 -0.000001945 14 1 -0.000012366 0.000002106 -0.000001991 15 6 -0.000263687 0.000014691 0.000084419 16 1 -0.000023986 -0.000003144 0.000022407 17 6 -0.000263492 -0.000014653 0.000084310 18 1 -0.000023980 0.000003126 0.000022348 19 8 0.000240122 0.000006045 0.000006446 20 8 0.000240102 -0.000006079 0.000006390 21 6 0.000234327 -0.000000003 -0.000051354 22 1 0.000028811 0.000000001 -0.000009681 23 1 0.000010084 -0.000000001 -0.000010442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263687 RMS 0.000081647 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028173225 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11069 # 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 1.140280 -0.672358 -1.195604 2 6 0 -1.726548 -1.420533 0.350370 3 6 0 -1.726822 1.420510 0.350026 4 6 0 1.140196 0.672059 -1.195793 5 1 0 0.614616 -1.449290 -1.707176 6 1 0 0.614436 1.448783 -1.707582 7 6 0 -0.937748 -0.771160 1.447406 8 1 0 -1.318886 -1.137855 2.423148 9 1 0 0.112596 -1.134916 1.376895 10 6 0 -0.937756 0.771557 1.447118 11 1 0 -1.318642 1.138607 2.422822 12 1 0 0.112568 1.135305 1.376202 13 1 0 -1.725113 2.509375 0.370432 14 1 0 -1.724583 -2.509393 0.371008 15 6 0 -2.384469 0.730703 -0.594000 16 1 0 -2.948683 1.222594 -1.382939 17 6 0 -2.384294 -0.731082 -0.593847 18 1 0 -2.948334 -1.223273 -1.382724 19 8 0 2.059455 -1.166091 -0.253427 20 8 0 2.059307 1.166170 -0.253749 21 6 0 2.689602 0.000163 0.352365 22 1 0 2.461734 0.000296 1.425518 23 1 0 3.753513 0.000192 0.081440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.341931 0.000000 3 C 3.871607 2.841043 0.000000 4 C 1.344417 3.871406 3.342084 0.000000 5 H 1.068481 3.116950 4.236763 2.244520 0.000000 6 H 2.244520 4.236549 3.117056 1.068481 2.898072 7 C 3.363549 1.499126 2.574936 3.658857 3.580654 8 H 4.399949 2.131315 3.318054 4.734935 4.571105 9 H 2.808530 2.125508 3.311816 3.307543 3.140438 10 C 3.658838 2.574938 1.499125 3.363444 4.158316 11 H 4.734860 3.318229 2.131329 4.399764 5.243242 12 H 3.307268 3.311644 2.125496 2.808162 4.054554 13 H 4.559207 3.929959 1.089058 3.746837 5.045970 14 H 3.746519 1.089058 3.929960 4.558888 3.303713 15 C 3.841140 2.439777 1.341461 3.576151 3.871181 16 H 4.510605 3.388819 2.129621 4.130018 4.465557 17 C 3.576056 1.341461 2.439777 3.840986 3.278534 18 H 4.129804 2.129621 3.388820 4.510355 3.584824 19 O 1.405828 3.842282 4.624992 2.260948 2.069094 20 O 2.260948 4.624791 3.842396 1.405829 3.322681 21 C 2.291046 4.639047 4.639201 2.291047 3.263156 22 H 3.011476 4.551528 4.551669 3.011478 3.914961 23 H 2.985322 5.667614 5.667760 2.985322 3.892662 6 7 8 9 10 6 H 0.000000 7 C 4.158290 0.000000 8 H 5.243221 1.109867 0.000000 9 H 4.054793 1.113784 1.773075 0.000000 10 C 3.580512 1.542717 2.178015 2.177799 0.000000 11 H 4.570912 2.178010 2.276463 2.882935 1.109865 12 H 3.140042 2.177807 2.883126 2.270221 1.113787 13 H 3.304011 3.541430 4.204873 4.203689 2.190707 14 H 5.045662 2.190707 2.501397 2.505239 3.541432 15 C 3.278587 2.918207 3.705423 3.687858 2.502161 16 H 3.585021 4.003719 4.765948 4.748260 3.500927 17 C 3.870994 2.502162 3.225340 3.206457 2.918207 18 H 4.465282 3.500927 4.140901 4.122207 4.003720 19 O 3.322682 3.468722 4.310225 2.539524 3.953429 20 O 2.069095 3.953418 4.887382 3.426905 3.468581 21 C 3.263157 3.866745 4.653085 2.996502 3.866685 22 H 3.914964 3.485987 4.072314 2.609506 3.485949 23 H 3.892662 4.946593 5.701577 4.027772 4.946522 11 12 13 14 15 11 H 0.000000 12 H 1.773073 0.000000 13 H 2.501306 2.505337 0.000000 14 H 4.205073 4.203494 5.018768 0.000000 15 C 3.225459 3.206336 2.128039 3.444548 0.000000 16 H 4.141003 4.122104 2.495444 4.301451 1.087529 17 C 3.705623 3.687657 3.444549 2.128040 1.461785 18 H 4.766189 4.748019 4.301452 2.495445 2.181296 19 O 4.887278 3.426731 5.312364 4.063659 4.843788 20 O 4.309911 2.539190 4.063944 5.312053 4.478007 21 C 4.652834 2.996313 5.078009 5.077720 5.213011 22 H 4.072052 2.609455 4.993833 4.993574 5.300720 23 H 5.701299 4.027576 6.032815 6.032529 6.218093 16 17 18 19 20 16 H 0.000000 17 C 2.181296 0.000000 18 H 2.445867 1.087529 0.000000 19 O 5.662426 4.477949 5.133861 0.000000 20 O 5.134026 4.843637 5.662198 2.332261 0.000000 21 C 6.024606 5.212912 6.024421 1.457469 1.457470 22 H 6.217239 5.300635 6.217087 2.083542 2.083542 23 H 6.968364 6.217994 6.968169 2.083791 2.083791 21 22 23 21 C 0.000000 22 H 1.097078 0.000000 23 H 1.097865 1.864200 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): 1.8277460 0.7678661 0.7306281 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 362.3821272648 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690155857E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=3.83D-04 Max=5.12D-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=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 0.000099596 -0.000000758 0.000083672 2 6 -0.000144627 0.000021042 -0.000027782 3 6 -0.000144809 -0.000021007 -0.000027479 4 6 0.000099583 0.000000677 0.000083632 5 1 0.000007443 0.000001758 0.000012214 6 1 0.000007443 -0.000001764 0.000012202 7 6 -0.000026815 -0.000006995 -0.000108753 8 1 0.000010193 0.000002320 -0.000016922 9 1 -0.000014395 0.000001612 -0.000016378 10 6 -0.000026771 0.000007099 -0.000108828 11 1 0.000010256 -0.000002332 -0.000017002 12 1 -0.000014477 -0.000001637 -0.000016409 13 1 -0.000011115 -0.000002118 -0.000001703 14 1 -0.000011084 0.000002122 -0.000001753 15 6 -0.000234062 0.000014838 0.000079936 16 1 -0.000020446 -0.000003150 0.000021441 17 6 -0.000233860 -0.000014795 0.000079828 18 1 -0.000020442 0.000003131 0.000021377 19 8 0.000214381 0.000005406 0.000004882 20 8 0.000214366 -0.000005449 0.000004793 21 6 0.000205858 0.000000001 -0.000043681 22 1 0.000025050 0.000000002 -0.000008648 23 1 0.000008732 -0.000000002 -0.000008637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234062 RMS 0.000072968 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031144568 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36841 # 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 1.146397 -0.672362 -1.190901 2 6 0 -1.735335 -1.420533 0.349359 3 6 0 -1.735626 1.420514 0.349029 4 6 0 1.146313 0.672057 -1.191094 5 1 0 0.618417 -1.449272 -1.700165 6 1 0 0.618237 1.448756 -1.700579 7 6 0 -0.939189 -0.771160 1.441065 8 1 0 -1.314038 -1.137774 2.419296 9 1 0 0.110724 -1.134878 1.364122 10 6 0 -0.939193 0.771558 1.440774 11 1 0 -1.313764 1.138534 2.418974 12 1 0 0.110697 1.135262 1.363400 13 1 0 -1.733595 2.509380 0.369260 14 1 0 -1.733030 -2.509395 0.369808 15 6 0 -2.400248 0.730708 -0.590094 16 1 0 -2.970062 1.222599 -1.375013 17 6 0 -2.400061 -0.731083 -0.589951 18 1 0 -2.969686 -1.223273 -1.374819 19 8 0 2.069925 -1.166089 -0.253008 20 8 0 2.069776 1.166165 -0.253335 21 6 0 2.702831 0.000163 0.349955 22 1 0 2.479640 0.000300 1.424092 23 1 0 3.765510 0.000192 0.074258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.352095 0.000000 3 C 3.880409 2.841047 0.000000 4 C 1.344419 3.880183 3.352274 0.000000 5 H 1.068504 3.121142 4.239857 2.244518 0.000000 6 H 2.244519 4.239618 3.121275 1.068504 2.898027 7 C 3.359565 1.499119 2.574935 3.655195 3.571177 8 H 4.393618 2.131217 3.317918 4.729031 4.560853 9 H 2.795476 2.125859 3.312016 3.296451 3.121931 10 C 3.655175 2.574936 1.499118 3.359459 4.150149 11 H 4.728946 3.318110 2.131232 4.393423 5.234250 12 H 3.296154 3.311828 2.125847 2.795084 4.040177 13 H 4.566393 3.929964 1.089056 3.755574 5.048307 14 H 3.755210 1.089056 3.929964 4.566034 3.307258 15 C 3.861123 2.439779 1.341457 3.597602 3.885475 16 H 4.535417 3.388828 2.129630 4.157098 4.485733 17 C 3.597493 1.341457 2.439780 3.860951 3.295389 18 H 4.156858 2.129631 3.388830 4.535139 3.609905 19 O 1.405814 3.861035 4.640601 2.260938 2.069138 20 O 2.260938 4.640379 3.861168 1.405816 3.322690 21 C 2.291073 4.660010 4.660182 2.291074 3.263225 22 H 3.011346 4.576006 4.576160 3.011348 3.914894 23 H 2.985416 5.688008 5.688173 2.985416 3.892777 6 7 8 9 10 6 H 0.000000 7 C 4.150124 0.000000 8 H 5.234233 1.109889 0.000000 9 H 4.040437 1.113790 1.772949 0.000000 10 C 3.571033 1.542718 2.177973 2.177774 0.000000 11 H 4.560655 2.177968 2.276308 2.882756 1.109887 12 H 3.121512 2.177783 2.882964 2.270141 1.113794 13 H 3.307608 3.541439 4.204808 4.203794 2.190717 14 H 5.047961 2.190717 2.501460 2.505471 3.541440 15 C 3.295455 2.918204 3.705065 3.688408 2.502155 16 H 3.610129 4.003726 4.765560 4.748874 3.500932 17 C 3.885269 2.502156 3.224968 3.207101 2.918204 18 H 4.485426 3.500933 4.140506 4.122929 4.003726 19 O 3.322690 3.475718 4.311985 2.540581 3.959566 20 O 2.069139 3.959557 4.888895 3.427661 3.475574 21 C 3.263226 3.879403 4.659648 3.005973 3.879339 22 H 3.914897 3.504829 4.083827 2.627545 3.504788 23 H 3.892776 4.959570 5.709289 4.038514 4.959496 11 12 13 14 15 11 H 0.000000 12 H 1.772946 0.000000 13 H 2.501360 2.505579 0.000000 14 H 4.205027 4.203580 5.018775 0.000000 15 C 3.225099 3.206969 2.128018 3.444540 0.000000 16 H 4.140619 4.122816 2.495425 4.301444 1.087539 17 C 3.705285 3.688188 3.444541 2.128019 1.461791 18 H 4.765824 4.748610 4.301445 2.495426 2.181305 19 O 4.888775 3.427472 5.325697 4.081034 4.867639 20 O 4.311652 2.540232 4.081359 5.325353 4.503793 21 C 4.659374 3.005774 5.096903 5.096582 5.240116 22 H 4.083538 2.627492 5.015926 5.015643 5.329518 23 H 5.708987 4.038307 6.051711 6.051390 6.244325 16 17 18 19 20 16 H 0.000000 17 C 2.181305 0.000000 18 H 2.445871 1.087539 0.000000 19 O 5.689129 4.503725 5.163275 0.000000 20 O 5.163460 4.867474 5.688877 2.332254 0.000000 21 C 6.054055 5.240006 6.053850 1.457490 1.457491 22 H 6.247260 5.329426 6.247095 2.083505 2.083505 23 H 6.997327 6.244214 6.997111 2.083824 2.083824 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.097859 1.864273 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): 1.8343007 0.7625510 0.7247872 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 362.0892681187 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000192 0.000000 -0.000174 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) = -0.585123121572E-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=3.82D-04 Max=5.10D-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=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093914 -0.000000726 0.000068058 2 6 -0.000130107 0.000020934 -0.000024223 3 6 -0.000130288 -0.000020889 -0.000023892 4 6 0.000093912 0.000000623 0.000068002 5 1 0.000007297 0.000001481 0.000009935 6 1 0.000007295 -0.000001488 0.000009922 7 6 -0.000027334 -0.000006835 -0.000095220 8 1 0.000008946 0.000002265 -0.000016061 9 1 -0.000014204 0.000001549 -0.000014160 10 6 -0.000027304 0.000006949 -0.000095283 11 1 0.000009007 -0.000002281 -0.000016147 12 1 -0.000014293 -0.000001573 -0.000014189 13 1 -0.000009917 -0.000002107 -0.000001425 14 1 -0.000009886 0.000002111 -0.000001480 15 6 -0.000205386 0.000014774 0.000074997 16 1 -0.000017075 -0.000003120 0.000020301 17 6 -0.000205176 -0.000014727 0.000074881 18 1 -0.000017074 0.000003098 0.000020232 19 8 0.000189984 0.000004628 0.000003129 20 8 0.000189964 -0.000004674 0.000003010 21 6 0.000178639 0.000000005 -0.000036090 22 1 0.000021363 0.000000003 -0.000007379 23 1 0.000007724 -0.000000001 -0.000006917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205386 RMS 0.000064609 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034326996 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62613 # 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 1.152982 -0.672368 -1.186653 2 6 0 -1.744234 -1.420534 0.348483 3 6 0 -1.744546 1.420518 0.348171 4 6 0 1.152898 0.672054 -1.186851 5 1 0 0.622938 -1.449257 -1.693845 6 1 0 0.622757 1.448729 -1.694269 7 6 0 -0.940855 -0.771159 1.434867 8 1 0 -1.309480 -1.137689 2.415519 9 1 0 0.108582 -1.134852 1.351580 10 6 0 -0.940856 0.771560 1.434573 11 1 0 -1.309173 1.138456 2.415201 12 1 0 0.108557 1.135232 1.350824 13 1 0 -1.742178 2.509385 0.368210 14 1 0 -1.741571 -2.509397 0.368722 15 6 0 -2.416064 0.730713 -0.586030 16 1 0 -2.991397 1.222605 -1.366925 17 6 0 -2.415862 -0.731083 -0.585899 18 1 0 -2.990992 -1.223272 -1.366756 19 8 0 2.080436 -1.166087 -0.252665 20 8 0 2.080286 1.166161 -0.253000 21 6 0 2.715818 0.000164 0.347741 22 1 0 2.496829 0.000304 1.422744 23 1 0 3.777368 0.000191 0.067753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.363073 0.000000 3 C 3.889927 2.841052 0.000000 4 C 1.344422 3.889672 3.363283 0.000000 5 H 1.068526 3.126569 4.243869 2.244519 0.000000 6 H 2.244519 4.243602 3.126737 1.068526 2.897987 7 C 3.356529 1.499112 2.574932 3.652406 3.562879 8 H 4.388154 2.131115 3.317775 4.723933 4.551724 9 H 2.783395 2.126205 3.312224 3.286203 3.104517 10 C 3.652385 2.574934 1.499111 3.356422 4.143004 11 H 4.723839 3.317987 2.131132 4.387950 5.226239 12 H 3.285884 3.312018 2.126192 2.782980 4.026684 13 H 4.574178 3.929969 1.089054 3.765032 5.051405 14 H 3.764613 1.089054 3.929970 4.573772 3.311946 15 C 3.881685 2.439782 1.341453 3.619657 3.900649 16 H 4.560625 3.388838 2.129638 4.184581 4.506567 17 C 3.619531 1.341453 2.439782 3.881493 3.313250 18 H 4.184310 2.129638 3.388839 4.560313 3.635731 19 O 1.405797 3.879977 4.656396 2.260928 2.069176 20 O 2.260927 4.656150 3.880135 1.405798 3.322697 21 C 2.291096 4.680860 4.681053 2.291097 3.263287 22 H 3.011207 4.599939 4.600106 3.011209 3.914821 23 H 2.985511 5.708359 5.708546 2.985510 3.892886 6 7 8 9 10 6 H 0.000000 7 C 4.142980 0.000000 8 H 5.226228 1.109913 0.000000 9 H 4.026967 1.113790 1.772816 0.000000 10 C 3.562737 1.542719 2.177928 2.177754 0.000000 11 H 4.551524 2.177922 2.276145 2.882577 1.109911 12 H 3.104074 2.177764 2.882806 2.270084 1.113794 13 H 3.312360 3.541447 4.204741 4.203902 2.190727 14 H 5.051014 2.190726 2.501532 2.505684 3.541449 15 C 3.313333 2.918199 3.704693 3.688970 2.502147 16 H 3.635987 4.003730 4.765156 4.749499 3.500936 17 C 3.900420 2.502149 3.224581 3.207752 2.918199 18 H 4.506222 3.500937 4.140098 4.123654 4.003730 19 O 3.322697 3.483092 4.314110 2.542200 3.966037 20 O 2.069177 3.966031 4.890730 3.428841 3.482946 21 C 3.263288 3.892049 4.666203 3.015565 3.891982 22 H 3.914824 3.523205 4.094951 2.645253 3.523159 23 H 3.892885 4.972486 5.716888 4.049262 4.972408 11 12 13 14 15 11 H 0.000000 12 H 1.772813 0.000000 13 H 2.501422 2.505803 0.000000 14 H 4.204983 4.203667 5.018782 0.000000 15 C 3.224725 3.207608 2.127996 3.444533 0.000000 16 H 4.140222 4.123531 2.495405 4.301438 1.087549 17 C 3.704935 3.688729 3.444533 2.127997 1.461796 18 H 4.765446 4.749209 4.301439 2.495406 2.181315 19 O 4.890591 3.428637 5.339191 4.098578 4.891574 20 O 4.313757 2.541835 4.098950 5.338807 4.529645 21 C 4.665904 3.015356 5.115696 5.115336 5.267053 22 H 4.094632 2.645199 5.037530 5.037221 5.357722 23 H 5.716560 4.049045 6.070562 6.070198 6.270542 16 17 18 19 20 16 H 0.000000 17 C 2.181315 0.000000 18 H 2.445877 1.087549 0.000000 19 O 5.715848 4.529566 5.192672 0.000000 20 O 5.192879 4.891391 5.715567 2.332248 0.000000 21 C 6.083317 5.266930 6.083089 1.457511 1.457512 22 H 6.276695 5.357622 6.276514 2.083470 2.083470 23 H 7.026292 6.270417 7.026050 2.083855 2.083856 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864344 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): 1.8406863 0.7571751 0.7189509 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 361.7881142355 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 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) = -0.585503352006E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=3.81D-04 Max=5.08D-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=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087854 -0.000000687 0.000053209 2 6 -0.000116078 0.000020628 -0.000020639 3 6 -0.000116259 -0.000020574 -0.000020267 4 6 0.000087857 0.000000568 0.000053138 5 1 0.000007033 0.000001180 0.000007735 6 1 0.000007031 -0.000001189 0.000007720 7 6 -0.000027547 -0.000006653 -0.000082091 8 1 0.000007766 0.000002200 -0.000015158 9 1 -0.000013931 0.000001502 -0.000012082 10 6 -0.000027525 0.000006780 -0.000082150 11 1 0.000007829 -0.000002219 -0.000015253 12 1 -0.000014031 -0.000001526 -0.000012109 13 1 -0.000008779 -0.000002075 -0.000001137 14 1 -0.000008748 0.000002082 -0.000001198 15 6 -0.000177943 0.000014549 0.000069691 16 1 -0.000013911 -0.000003063 0.000019059 17 6 -0.000177719 -0.000014500 0.000069576 18 1 -0.000013914 0.000003038 0.000018982 19 8 0.000166679 0.000003760 0.000001574 20 8 0.000166657 -0.000003810 0.000001426 21 6 0.000152866 0.000000009 -0.000028728 22 1 0.000017841 0.000000005 -0.000005962 23 1 0.000006973 -0.000000003 -0.000005336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177943 RMS 0.000056625 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037929781 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88384 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 0.595013 -0.707760 -0.966714 2 6 0 -1.096902 -1.351052 0.114151 3 6 0 -1.097182 1.351057 0.113827 4 6 0 0.594954 0.707465 -0.966930 5 1 0 0.364544 -1.410077 -1.747359 6 1 0 0.364303 1.409545 -1.747727 7 6 0 -0.723080 -0.770400 1.454842 8 1 0 -1.443506 -1.142827 2.211898 9 1 0 0.268112 -1.159525 1.764626 10 6 0 -0.723204 0.770805 1.454640 11 1 0 -1.443652 1.143312 2.211636 12 1 0 0.267944 1.160167 1.764273 13 1 0 -0.954053 2.427760 0.026021 14 1 0 -0.953580 -2.427754 0.026622 15 6 0 -2.045218 0.697280 -0.685794 16 1 0 -2.645643 1.250596 -1.401013 17 6 0 -2.045091 -0.697661 -0.685620 18 1 0 -2.645424 -1.251267 -1.400689 19 8 0 1.677614 -1.164649 -0.179722 20 8 0 1.677484 1.164711 -0.180078 21 6 0 2.340756 0.000149 0.377956 22 1 0 2.198491 0.000311 1.466338 23 1 0 3.382740 0.000157 0.030962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108239 0.000000 3 C 2.875730 2.702108 0.000000 4 C 1.415225 2.875518 2.108452 0.000000 5 H 1.075068 2.367389 3.636553 2.268511 0.000000 6 H 2.268521 3.636290 2.367434 1.075063 2.819623 7 C 2.757758 1.508095 2.537489 3.128303 3.441831 8 H 3.801108 2.136360 3.277392 4.205217 4.360755 9 H 2.787683 2.150352 3.300331 3.324737 3.522231 10 C 3.128388 2.537487 1.508088 2.757817 4.023958 11 H 4.205299 3.277427 2.136352 3.801205 5.046089 12 H 3.324818 3.300292 2.150344 2.787713 4.352820 13 H 3.635467 3.782538 1.089718 2.518887 4.428608 14 H 2.518578 1.089721 3.782544 3.635203 2.433131 15 C 3.003977 2.394761 1.401995 2.655118 3.372659 16 H 3.811250 3.385689 2.168539 3.314346 4.032414 17 C 2.655045 1.402004 2.394763 3.003890 2.727850 18 H 3.314237 2.168552 3.385690 3.811145 3.034026 19 O 1.414259 2.796256 3.756919 2.301447 2.059580 20 O 2.301454 3.756708 2.796404 1.414242 3.287813 21 C 2.314496 3.703084 3.703260 2.314484 3.226626 22 H 2.998708 3.809751 3.809890 2.998698 3.959849 23 H 3.044327 4.679731 4.679904 3.044310 3.776333 6 7 8 9 10 6 H 0.000000 7 C 4.023805 0.000000 8 H 5.045930 1.109436 0.000000 9 H 4.352700 1.108984 1.769171 0.000000 10 C 3.441775 1.541205 2.180427 2.192024 0.000000 11 H 4.360749 2.180425 2.286139 2.903964 1.109437 12 H 3.522161 2.192023 2.903999 2.319692 1.108985 13 H 2.433312 3.510428 4.215058 4.169538 2.199941 14 H 4.428318 2.199947 2.581956 2.474186 3.510426 15 C 2.727786 2.912809 3.484921 3.847568 2.516860 16 H 3.034016 3.992064 4.497413 4.931523 3.475734 17 C 3.372472 2.516859 2.992605 3.401166 2.912815 18 H 4.032222 3.475729 3.808825 4.303060 3.992068 19 O 3.287841 2.930967 3.932139 2.401502 3.490136 20 O 2.059590 3.490032 4.559261 3.342196 2.931001 21 C 3.226653 3.337742 4.357795 2.750191 3.337815 22 H 3.959848 3.021540 3.889314 2.271686 3.021605 23 H 3.776383 4.413497 5.418076 3.748515 4.413562 11 12 13 14 15 11 H 0.000000 12 H 1.769174 0.000000 13 H 2.581942 2.474184 0.000000 14 H 4.215089 4.169500 4.855514 0.000000 15 C 2.992646 3.401148 2.166075 3.386008 0.000000 16 H 3.808874 4.303045 2.506715 4.293190 1.085452 17 C 3.484968 3.847549 3.386009 2.166081 1.394941 18 H 4.497461 4.931502 4.293190 2.506726 2.160592 19 O 4.559340 3.342313 4.457959 2.925952 4.193133 20 O 3.932206 2.401525 2.926219 4.457693 3.785862 21 C 4.357861 2.750285 4.107666 4.107408 4.566654 22 H 3.889360 2.271793 4.231496 4.231292 4.809002 23 H 5.418136 3.748592 4.970016 4.969753 5.519280 16 17 18 19 20 16 H 0.000000 17 C 2.160591 0.000000 18 H 2.501862 1.085451 0.000000 19 O 5.100540 3.785834 4.492986 0.000000 20 O 4.493049 4.193038 5.100429 2.329360 0.000000 21 C 5.439901 4.566595 5.439818 1.451729 1.451736 22 H 5.766329 4.808958 5.766264 2.082776 2.082777 23 H 6.321040 5.519220 6.320953 2.075720 2.075722 21 22 23 21 C 0.000000 22 H 1.097641 0.000000 23 H 1.098242 1.860847 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): 1.9037377 1.1009645 1.0258792 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5233812864 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= 0.013021 0.000000 -0.004462 Rot= 0.999988 -0.000001 0.004849 0.000000 Ang= -0.56 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) = -0.669869296581E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 -0.011898014 -0.007597715 0.008274497 2 6 0.015049501 0.002736199 -0.005194232 3 6 0.015042207 -0.002741372 -0.005190008 4 6 -0.011892737 0.007605857 0.008264841 5 1 0.001243347 0.000756476 -0.000860430 6 1 0.001244260 -0.000755897 -0.000858873 7 6 -0.000561284 -0.000123933 0.000748857 8 1 -0.000128452 -0.000049068 -0.000124073 9 1 -0.000059765 0.000039655 0.000223068 10 6 -0.000560177 0.000124561 0.000749236 11 1 -0.000128183 0.000049124 -0.000123524 12 1 -0.000059561 -0.000039661 0.000222913 13 1 -0.000067396 -0.000070702 -0.000029907 14 1 -0.000072429 0.000067692 -0.000026336 15 6 -0.002448444 -0.005242865 -0.002773523 16 1 -0.000577756 0.000175645 0.000663595 17 6 -0.002451988 0.005242988 -0.002776517 18 1 -0.000577134 -0.000175793 0.000664333 19 8 -0.000103383 0.000430780 -0.000652312 20 8 -0.000104781 -0.000432354 -0.000652865 21 6 -0.000797692 0.000000485 -0.000466308 22 1 -0.000012706 -0.000000066 -0.000027895 23 1 -0.000077432 -0.000000038 -0.000054536 ------------------------------------------------------------------- Cartesian Forces: Max 0.015049501 RMS 0.004083946 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 = 0.000015507 at pt 45 Maximum DWI gradient std dev = 0.024595290 at pt 31 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 0.581677 -0.715973 -0.957206 2 6 0 -1.080061 -1.347900 0.108174 3 6 0 -1.080345 1.347900 0.107854 4 6 0 0.581624 0.715684 -0.957431 5 1 0 0.380728 -1.402174 -1.761571 6 1 0 0.380494 1.401655 -1.761934 7 6 0 -0.723753 -0.770537 1.455717 8 1 0 -1.445183 -1.143521 2.210453 9 1 0 0.267504 -1.158910 1.767676 10 6 0 -0.723875 0.770943 1.455516 11 1 0 -1.445324 1.144007 2.210196 12 1 0 0.267339 1.159553 1.767320 13 1 0 -0.955226 2.427412 0.025824 14 1 0 -0.954804 -2.427426 0.026459 15 6 0 -2.047889 0.691455 -0.688819 16 1 0 -2.653926 1.253402 -1.392362 17 6 0 -2.047764 -0.691837 -0.688646 18 1 0 -2.653706 -1.254075 -1.392033 19 8 0 1.677587 -1.164301 -0.180259 20 8 0 1.677457 1.164363 -0.180614 21 6 0 2.339853 0.000149 0.377417 22 1 0 2.198358 0.000311 1.465976 23 1 0 3.381803 0.000157 0.030206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.072616 0.000000 3 C 2.855914 2.695801 0.000000 4 C 1.431657 2.855712 2.072842 0.000000 5 H 1.076223 2.373351 3.632134 2.274275 0.000000 6 H 2.274292 3.631883 2.373404 1.076213 2.803829 7 C 2.743961 1.508700 2.536074 3.120280 3.459738 8 H 3.784841 2.143516 3.280428 4.195245 4.379249 9 H 2.778467 2.146065 3.294815 3.322496 3.539432 10 C 3.120355 2.536079 1.508689 2.744029 4.036364 11 H 4.195318 3.280475 2.143507 3.784949 5.058897 12 H 3.322566 3.294779 2.146055 2.778500 4.362152 13 H 3.634458 3.778273 1.089830 2.501741 4.432300 14 H 2.501489 1.089836 3.778290 3.634253 2.455980 15 C 2.994579 2.393922 1.414832 2.643309 3.381163 16 H 3.812732 3.390492 2.176174 3.308639 4.049386 17 C 2.643230 1.414847 2.393918 2.994503 2.748330 18 H 3.308524 2.176186 3.390487 3.812636 3.060438 19 O 1.416215 2.778763 3.741705 2.310730 2.058877 20 O 2.310734 3.741493 2.778916 1.416194 3.281469 21 C 2.320611 3.685857 3.686036 2.320599 3.221794 22 H 2.999755 3.795962 3.796102 2.999748 3.960783 23 H 3.054264 4.661712 4.661889 3.054244 3.766091 6 7 8 9 10 6 H 0.000000 7 C 4.036218 0.000000 8 H 5.058742 1.108695 0.000000 9 H 4.362041 1.109388 1.769064 0.000000 10 C 3.459684 1.541481 2.180685 2.191942 0.000000 11 H 4.379248 2.180684 2.287528 2.903968 1.108696 12 H 3.539357 2.191942 2.904006 2.318463 1.109389 13 H 2.456095 3.510706 4.214763 4.170231 2.200326 14 H 4.432069 2.200328 2.580448 2.476894 3.510712 15 C 2.748273 2.913725 3.483701 3.849580 2.521409 16 H 3.060436 3.991673 4.492947 4.933542 3.473942 17 C 3.380990 2.521407 2.995312 3.407659 2.913733 18 H 4.049210 3.473933 3.801402 4.304217 3.991677 19 O 3.281505 2.932218 3.932891 2.404748 3.491125 20 O 2.058881 3.491021 4.560089 3.343860 2.932251 21 C 3.221821 3.338019 4.358268 2.751521 3.338091 22 H 3.960782 3.022093 3.890757 2.272227 3.022157 23 H 3.766140 4.413801 5.418604 3.749813 4.413866 11 12 13 14 15 11 H 0.000000 12 H 1.769066 0.000000 13 H 2.580467 2.476881 0.000000 14 H 4.214790 4.170210 4.854838 0.000000 15 C 2.995359 3.407641 2.172135 3.381402 0.000000 16 H 3.801461 4.304205 2.505021 4.295179 1.085374 17 C 3.483755 3.849561 3.381394 2.172143 1.383293 18 H 4.493000 4.933520 4.295172 2.505023 2.155601 19 O 4.560168 3.343973 4.458091 2.927064 4.193047 20 O 3.932957 2.404766 2.927273 4.457873 3.789475 21 C 4.358332 2.751611 4.107648 4.107440 4.568047 22 H 3.890800 2.272331 4.232015 4.231849 4.811595 23 H 5.418663 3.749886 4.970051 4.969843 5.520548 16 17 18 19 20 16 H 0.000000 17 C 2.155598 0.000000 18 H 2.507477 1.085371 0.000000 19 O 5.106514 3.789449 4.498506 0.000000 20 O 4.498571 4.192952 5.106403 2.328664 0.000000 21 C 5.444318 4.567989 5.444233 1.451049 1.451056 22 H 5.769315 4.811551 5.769249 2.082693 2.082694 23 H 6.326480 5.520489 6.326391 2.074755 2.074757 21 22 23 21 C 0.000000 22 H 1.097716 0.000000 23 H 1.098278 1.860639 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): 1.9066351 1.1037383 1.0281636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6429254089 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= 0.000088 0.000000 -0.000108 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) = -0.106398089322E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-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 -0.023924895 -0.014287215 0.017004380 2 6 0.029921915 0.005828901 -0.011169254 3 6 0.029917422 -0.005832101 -0.011163987 4 6 -0.023918466 0.014293623 0.016994314 5 1 0.002387222 0.001394130 -0.001835544 6 1 0.002387871 -0.001393332 -0.001835736 7 6 -0.001105329 -0.000215359 0.001509797 8 1 -0.000277500 -0.000128504 -0.000272126 9 1 -0.000106248 0.000107801 0.000498035 10 6 -0.001104829 0.000215282 0.001510812 11 1 -0.000277158 0.000128451 -0.000271726 12 1 -0.000106009 -0.000107745 0.000497826 13 1 -0.000150047 -0.000120874 -0.000050117 14 1 -0.000153031 0.000120202 -0.000048242 15 6 -0.004409072 -0.008985052 -0.005142511 16 1 -0.001233457 0.000415390 0.001372400 17 6 -0.004410362 0.008982092 -0.005144641 18 1 -0.001233403 -0.000415419 0.001372722 19 8 -0.000162533 0.000857307 -0.001316338 20 8 -0.000162247 -0.000857312 -0.001316192 21 6 -0.001707810 -0.000000278 -0.001017825 22 1 -0.000019606 0.000000047 -0.000054779 23 1 -0.000152428 -0.000000037 -0.000121268 ------------------------------------------------------------------- Cartesian Forces: Max 0.029921915 RMS 0.008109808 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 = 0.000015071 at pt 13 Maximum DWI gradient std dev = 0.011049613 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # 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 0.568172 -0.723898 -0.947478 2 6 0 -1.063141 -1.344595 0.101769 3 6 0 -1.063428 1.344593 0.101452 4 6 0 0.568122 0.723613 -0.947708 5 1 0 0.396211 -1.393372 -1.774458 6 1 0 0.395981 1.392856 -1.774823 7 6 0 -0.724369 -0.770646 1.456539 8 1 0 -1.447147 -1.144469 2.208468 9 1 0 0.266786 -1.158152 1.771136 10 6 0 -0.724491 0.771052 1.456339 11 1 0 -1.447286 1.144954 2.208214 12 1 0 0.266622 1.158795 1.770779 13 1 0 -0.956143 2.426807 0.025515 14 1 0 -0.955737 -2.426827 0.026160 15 6 0 -2.050321 0.686557 -0.691670 16 1 0 -2.662511 1.256432 -1.383098 17 6 0 -2.050196 -0.686941 -0.691499 18 1 0 -2.662290 -1.257106 -1.382768 19 8 0 1.677512 -1.163932 -0.180815 20 8 0 1.677382 1.163994 -0.181170 21 6 0 2.338862 0.000149 0.376829 22 1 0 2.198245 0.000311 1.465597 23 1 0 3.380763 0.000157 0.029338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.036508 0.000000 3 C 2.835671 2.689188 0.000000 4 C 1.447511 2.835472 2.036740 0.000000 5 H 1.077805 2.377460 3.625747 2.279187 0.000000 6 H 2.279209 3.625503 2.377523 1.077794 2.786228 7 C 2.729862 1.509829 2.534849 3.111872 3.476037 8 H 3.768075 2.150742 3.283624 4.184792 4.395865 9 H 2.769526 2.142487 3.289536 3.320234 3.555745 10 C 3.111943 2.534858 1.509816 2.729934 4.047067 11 H 4.184862 3.283676 2.150732 3.768188 5.069838 12 H 3.320299 3.289502 2.142477 2.769558 4.370247 13 H 3.632794 3.773690 1.090167 2.484234 4.434245 14 H 2.483996 1.090173 3.773708 3.632607 2.477503 15 C 2.985184 2.393668 1.426889 2.631192 3.388812 16 H 3.814287 3.395314 2.183742 3.303097 4.065760 17 C 2.631110 1.426906 2.393661 2.985112 2.767084 18 H 3.302979 2.183754 3.395307 3.814196 3.086489 19 O 1.418463 2.761100 3.726275 2.319848 2.057687 20 O 2.319851 3.726062 2.761255 1.418440 3.274155 21 C 2.326667 3.668463 3.668643 2.326654 3.216183 22 H 3.000758 3.782253 3.782393 3.000751 3.960763 23 H 3.064163 4.643478 4.643656 3.064140 3.755417 6 7 8 9 10 6 H 0.000000 7 C 4.046928 0.000000 8 H 5.069689 1.107948 0.000000 9 H 4.370144 1.109739 1.768902 0.000000 10 C 3.475990 1.541698 2.181089 2.191701 0.000000 11 H 4.395870 2.181089 2.289423 2.904028 1.107949 12 H 3.555673 2.191701 2.904066 2.316947 1.109740 13 H 2.477602 3.510735 4.214307 4.170693 2.200556 14 H 4.434034 2.200556 2.578448 2.479725 3.510742 15 C 2.767033 2.914857 3.482424 3.851928 2.525650 16 H 3.086492 3.991113 4.487848 4.935604 3.471875 17 C 3.388647 2.525646 2.997133 3.413944 2.914866 18 H 4.065590 3.471865 3.792920 4.305391 3.991117 19 O 3.274194 2.933366 3.933516 2.408380 3.491998 20 O 2.057692 3.491895 4.560927 3.345690 2.933399 21 C 3.216213 3.338156 4.358775 2.753044 3.338228 22 H 3.960765 3.022603 3.892462 2.272867 3.022666 23 H 3.755467 4.413972 5.419178 3.751319 4.414037 11 12 13 14 15 11 H 0.000000 12 H 1.768905 0.000000 13 H 2.578477 2.479709 0.000000 14 H 4.214332 4.170676 4.853634 0.000000 15 C 2.997184 3.413926 2.177166 3.377358 0.000000 16 H 3.792983 4.305380 2.503130 4.297148 1.085176 17 C 3.482481 3.851908 3.377349 2.177172 1.373498 18 H 4.487904 4.935581 4.297140 2.503127 2.151732 19 O 4.561006 3.345801 4.457815 2.927754 4.193092 20 O 3.933582 2.408396 2.927946 4.457611 3.792667 21 C 4.358838 2.753132 4.107207 4.107014 4.569220 22 H 3.892503 2.272968 4.232243 4.232089 4.814047 23 H 5.419236 3.751390 4.969648 4.969456 5.521564 16 17 18 19 20 16 H 0.000000 17 C 2.151729 0.000000 18 H 2.513539 1.085173 0.000000 19 O 5.112675 3.792641 4.504137 0.000000 20 O 4.504203 4.192998 5.112564 2.327926 0.000000 21 C 5.448791 4.569163 5.448706 1.450323 1.450329 22 H 5.772335 4.814003 5.772268 2.082618 2.082618 23 H 6.332011 5.521506 6.331923 2.073724 2.073726 21 22 23 21 C 0.000000 22 H 1.097811 0.000000 23 H 1.098320 1.860427 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): 1.9097228 1.1066415 1.0304734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7786156826 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= 0.000061 0.000000 -0.000071 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) = -0.168417646171E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.89D-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 -0.033047386 -0.018545682 0.023840992 2 6 0.040972923 0.008418288 -0.016347807 3 6 0.040969285 -0.008421213 -0.016341854 4 6 -0.033041609 0.018553392 0.023829962 5 1 0.003058932 0.001983470 -0.002305576 6 1 0.003059950 -0.001982951 -0.002306002 7 6 -0.001361038 -0.000226350 0.001895539 8 1 -0.000444852 -0.000224907 -0.000489379 9 1 -0.000163597 0.000170611 0.000772966 10 6 -0.001360696 0.000226074 0.001896830 11 1 -0.000444530 0.000224731 -0.000488956 12 1 -0.000163340 -0.000170512 0.000772775 13 1 -0.000135554 -0.000188368 -0.000091309 14 1 -0.000138226 0.000187597 -0.000089698 15 6 -0.005337362 -0.010201180 -0.006522465 16 1 -0.001749405 0.000625399 0.001982541 17 6 -0.005338191 0.010197259 -0.006524914 18 1 -0.001749266 -0.000625367 0.001982859 19 8 -0.000386284 0.001221539 -0.001842733 20 8 -0.000385367 -0.001221369 -0.001842471 21 6 -0.002566872 -0.000000448 -0.001514295 22 1 -0.000024251 0.000000061 -0.000079364 23 1 -0.000223264 -0.000000076 -0.000187642 ------------------------------------------------------------------- Cartesian Forces: Max 0.040972923 RMS 0.011083507 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006532076 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # 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 0.554453 -0.731322 -0.937458 2 6 0 -1.046176 -1.341026 0.094811 3 6 0 -1.046464 1.341024 0.094496 4 6 0 0.554405 0.731041 -0.937692 5 1 0 0.410558 -1.383771 -1.785648 6 1 0 0.410334 1.383256 -1.786016 7 6 0 -0.724889 -0.770723 1.457265 8 1 0 -1.449552 -1.145701 2.205697 9 1 0 0.265905 -1.157287 1.775174 10 6 0 -0.725011 0.771128 1.457066 11 1 0 -1.449689 1.146186 2.205445 12 1 0 0.265742 1.157931 1.774816 13 1 0 -0.956500 2.425868 0.024961 14 1 0 -0.956106 -2.425891 0.025613 15 6 0 -2.052381 0.682656 -0.694258 16 1 0 -2.671314 1.259694 -1.373161 17 6 0 -2.052257 -0.683041 -0.694087 18 1 0 -2.671093 -1.260367 -1.372830 19 8 0 1.677351 -1.163543 -0.181393 20 8 0 1.677221 1.163605 -0.181748 21 6 0 2.337749 0.000149 0.376179 22 1 0 2.198123 0.000311 1.465188 23 1 0 3.379608 0.000156 0.028361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.999832 0.000000 3 C 2.814690 2.682050 0.000000 4 C 1.462363 2.814495 2.000068 0.000000 5 H 1.079732 2.379081 3.616955 2.283013 0.000000 6 H 2.283038 3.616717 2.379153 1.079720 2.767027 7 C 2.715321 1.511541 2.533777 3.102855 3.490209 8 H 3.750622 2.157940 3.286861 4.173595 4.409935 9 H 2.760993 2.139845 3.284593 3.317929 3.570949 10 C 3.102923 2.533788 1.511526 2.715396 4.055651 11 H 4.173663 3.286917 2.157929 3.750740 5.078388 12 H 3.317991 3.284560 2.139833 2.761025 4.377000 13 H 3.630024 3.768609 1.090786 2.466165 4.434016 14 H 2.465939 1.090794 3.768627 3.629850 2.496889 15 C 2.975578 2.393818 1.437863 2.618575 3.395191 16 H 3.815699 3.399965 2.191066 3.297632 4.081175 17 C 2.618491 1.437881 2.393808 2.975509 2.783520 18 H 3.297511 2.191079 3.399955 3.815611 3.111626 19 O 1.421038 2.743244 3.710544 2.328613 2.055942 20 O 2.328616 3.710331 2.743401 1.421013 3.265892 21 C 2.332560 3.650872 3.651053 2.332547 3.209797 22 H 3.001607 3.768633 3.768773 3.001600 3.959673 23 H 3.073982 4.625014 4.625194 3.073958 3.744481 6 7 8 9 10 6 H 0.000000 7 C 4.055518 0.000000 8 H 5.078245 1.107201 0.000000 9 H 4.376905 1.110032 1.768693 0.000000 10 C 3.490170 1.541851 2.181661 2.191322 0.000000 11 H 4.409949 2.181661 2.291887 2.904201 1.107203 12 H 3.570883 2.191322 2.904240 2.315218 1.110034 13 H 2.496980 3.510460 4.213646 4.170913 2.200608 14 H 4.433820 2.200607 2.575877 2.482665 3.510469 15 C 2.783477 2.916092 3.480809 3.854599 2.529413 16 H 3.111635 3.990297 4.481836 4.937719 3.469434 17 C 3.395032 2.529409 2.997675 3.419946 2.916101 18 H 4.081012 3.469423 3.783010 4.306566 3.990302 19 O 3.265935 2.934326 3.933960 2.412546 3.492684 20 O 2.055948 3.492581 4.561743 3.347820 2.934360 21 C 3.209829 3.338075 4.359330 2.754884 3.338147 22 H 3.959678 3.023005 3.894513 2.273674 3.023068 23 H 3.744532 4.413946 5.419831 3.753156 4.414011 11 12 13 14 15 11 H 0.000000 12 H 1.768696 0.000000 13 H 2.575914 2.482647 0.000000 14 H 4.213670 4.170899 4.851758 0.000000 15 C 2.997728 3.419928 2.181059 3.373884 0.000000 16 H 3.783077 4.306555 2.501059 4.299074 1.084878 17 C 3.480868 3.854579 3.373874 2.181064 1.365696 18 H 4.481894 4.937696 4.299067 2.501053 2.149093 19 O 4.561822 3.347930 4.456862 2.927706 4.193135 20 O 3.934026 2.412561 2.927886 4.456668 3.795248 21 C 4.359392 2.754969 4.106037 4.105854 4.569999 22 H 3.894553 2.273774 4.231929 4.231783 4.816179 23 H 5.419888 3.753226 4.968492 4.968312 5.522182 16 17 18 19 20 16 H 0.000000 17 C 2.149091 0.000000 18 H 2.520061 1.084876 0.000000 19 O 5.118913 3.795222 4.509751 0.000000 20 O 4.509818 4.193041 5.118803 2.327148 0.000000 21 C 5.453197 4.569942 5.453112 1.449549 1.449555 22 H 5.775265 4.816136 5.775198 2.082544 2.082544 23 H 6.337536 5.522123 6.337447 2.072649 2.072651 21 22 23 21 C 0.000000 22 H 1.097923 0.000000 23 H 1.098384 1.860209 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): 1.9131919 1.1097606 1.0328812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9404175018 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= 0.000028 0.000000 -0.000029 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) = -0.245778066081E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-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 -0.039082877 -0.020271895 0.028647255 2 6 0.047979041 0.010487780 -0.020504216 3 6 0.047977222 -0.010491370 -0.020498488 4 6 -0.039078787 0.020281060 0.028636623 5 1 0.003254845 0.002449444 -0.002310381 6 1 0.003256237 -0.002449109 -0.002310984 7 6 -0.001310567 -0.000175228 0.001885665 8 1 -0.000628507 -0.000326306 -0.000766607 9 1 -0.000233453 0.000215453 0.001036074 10 6 -0.001310327 0.000174749 0.001887222 11 1 -0.000628227 0.000325993 -0.000766177 12 1 -0.000233179 -0.000215319 0.001035927 13 1 -0.000007861 -0.000290950 -0.000165660 14 1 -0.000010364 0.000290256 -0.000164203 15 6 -0.005239074 -0.009502191 -0.006917234 16 1 -0.002087739 0.000784279 0.002464327 17 6 -0.005239251 0.009497879 -0.006919628 18 1 -0.002087484 -0.000784198 0.002464629 19 8 -0.000814155 0.001498731 -0.002227234 20 8 -0.000812660 -0.001498499 -0.002226821 21 6 -0.003343584 -0.000000509 -0.001933854 22 1 -0.000031460 0.000000062 -0.000101238 23 1 -0.000287786 -0.000000109 -0.000244998 ------------------------------------------------------------------- Cartesian Forces: Max 0.047979041 RMS 0.012980116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015277 at pt 45 Maximum DWI gradient std dev = 0.004539582 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # 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 0.540580 -0.738206 -0.927167 2 6 0 -1.029205 -1.337208 0.087342 3 6 0 -1.029493 1.337205 0.087029 4 6 0 0.540534 0.737927 -0.927405 5 1 0 0.423432 -1.373542 -1.794942 6 1 0 0.423214 1.373029 -1.795312 7 6 0 -0.725298 -0.770768 1.457857 8 1 0 -1.452460 -1.147201 2.202032 9 1 0 0.264820 -1.156376 1.779810 10 6 0 -0.725419 0.771173 1.457658 11 1 0 -1.452596 1.147683 2.201781 12 1 0 0.264659 1.157020 1.779451 13 1 0 -0.956132 2.424562 0.024108 14 1 0 -0.955748 -2.424588 0.024766 15 6 0 -2.054053 0.679621 -0.696573 16 1 0 -2.680225 1.263147 -1.362563 17 6 0 -2.053928 -0.680008 -0.696403 18 1 0 -2.680002 -1.263820 -1.362231 19 8 0 1.677076 -1.163136 -0.181992 20 8 0 1.676947 1.163198 -0.182347 21 6 0 2.336505 0.000149 0.375468 22 1 0 2.197976 0.000311 1.464741 23 1 0 3.378329 0.000156 0.027278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.962718 0.000000 3 C 2.793037 2.674413 0.000000 4 C 1.476133 2.792844 1.962955 0.000000 5 H 1.081854 2.377913 3.605684 2.285747 0.000000 6 H 2.285774 3.605454 2.377994 1.081842 2.746571 7 C 2.700343 1.513779 2.532835 3.093213 3.501946 8 H 3.732475 2.164985 3.290046 4.161622 4.421086 9 H 2.752932 2.138141 3.280045 3.315632 3.584853 10 C 3.093279 2.532849 1.513762 2.700420 4.061905 11 H 4.161688 3.290106 2.164973 3.732595 5.084276 12 H 3.315690 3.280014 2.138127 2.752965 4.382379 13 H 3.626041 3.763012 1.091645 2.447472 4.431449 14 H 2.447256 1.091653 3.763030 3.625878 2.513598 15 C 2.965725 2.394251 1.447815 2.605487 3.399975 16 H 3.816880 3.404400 2.198117 3.292189 4.095335 17 C 2.605401 1.447835 2.394239 2.965659 2.797337 18 H 3.292067 2.198131 3.404389 3.816794 3.135377 19 O 1.423894 2.725216 3.694536 2.336966 2.053656 20 O 2.336969 3.694323 2.725373 1.423868 3.256810 21 C 2.338241 3.633117 3.633298 2.338227 3.202741 22 H 3.002265 3.755115 3.755254 3.002258 3.957526 23 H 3.083661 4.606356 4.606536 3.083636 3.733490 6 7 8 9 10 6 H 0.000000 7 C 4.061780 0.000000 8 H 5.084139 1.106464 0.000000 9 H 4.382291 1.110261 1.768447 0.000000 10 C 3.501915 1.541941 2.182393 2.190845 0.000000 11 H 4.421109 2.182393 2.294884 2.904525 1.106465 12 H 3.584792 2.190845 2.904566 2.313395 1.110263 13 H 2.513684 3.509851 4.212741 4.170891 2.200452 14 H 4.431266 2.200450 2.572728 2.485624 3.509861 15 C 2.797301 2.917325 3.478664 3.857529 2.532658 16 H 3.135392 3.989151 4.474765 4.939827 3.466547 17 C 3.399823 2.532653 2.996824 3.425660 2.917335 18 H 4.095178 3.466535 3.771528 4.307661 3.989156 19 O 3.256855 2.935040 3.934186 2.417267 3.493135 20 O 2.053663 3.493032 4.562498 3.350311 2.935075 21 C 3.202775 3.337741 4.359931 2.757100 3.337813 22 H 3.957535 3.023267 3.896930 2.274706 3.023329 23 H 3.733540 4.413688 5.420563 3.755380 4.413753 11 12 13 14 15 11 H 0.000000 12 H 1.768450 0.000000 13 H 2.572772 2.485604 0.000000 14 H 4.212763 4.170878 4.849150 0.000000 15 C 2.996879 3.425643 2.183948 3.370863 0.000000 16 H 3.771598 4.307651 2.498848 4.300917 1.084499 17 C 3.478725 3.857508 3.370853 2.183951 1.359630 18 H 4.474824 4.939804 4.300910 2.498839 2.147528 19 O 4.562577 3.350419 4.455092 2.926734 4.193074 20 O 3.934253 2.417281 2.926904 4.454906 3.797187 21 C 4.359993 2.757184 4.103985 4.103811 4.570333 22 H 3.896969 2.274804 4.230936 4.230797 4.817934 23 H 5.420621 3.755448 4.966419 4.966248 5.522355 16 17 18 19 20 16 H 0.000000 17 C 2.147526 0.000000 18 H 2.526966 1.084496 0.000000 19 O 5.125102 3.797160 4.515222 0.000000 20 O 4.515290 4.192981 5.124992 2.326334 0.000000 21 C 5.457426 4.570276 5.457340 1.448737 1.448744 22 H 5.777997 4.817891 5.777930 2.082469 2.082469 23 H 6.342940 5.522297 6.342850 2.071546 2.071549 21 22 23 21 C 0.000000 22 H 1.098046 0.000000 23 H 1.098470 1.859982 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): 1.9171051 1.1131176 1.0354076 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1318469199 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332457126192E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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 -0.042722323 -0.020303217 0.031865704 2 6 0.052002857 0.012072909 -0.023664769 3 6 0.052003740 -0.012077588 -0.023660062 4 6 -0.042720602 0.020313906 0.031856435 5 1 0.003108723 0.002770778 -0.002033144 6 1 0.003110409 -0.002770590 -0.002033813 7 6 -0.001065380 -0.000096542 0.001576899 8 1 -0.000816174 -0.000418645 -0.001072048 9 1 -0.000311479 0.000237375 0.001274054 10 6 -0.001065192 0.000095833 0.001578642 11 1 -0.000815949 0.000418195 -0.001071642 12 1 -0.000311196 -0.000237219 0.001273969 13 1 0.000195677 -0.000405367 -0.000261939 14 1 0.000193324 0.000404745 -0.000260621 15 6 -0.004503329 -0.007973758 -0.006682884 16 1 -0.002281169 0.000896145 0.002838206 17 6 -0.004502838 0.007969377 -0.006685031 18 1 -0.002280812 -0.000896018 0.002838470 19 8 -0.001399551 0.001696487 -0.002495504 20 8 -0.001397551 -0.001696216 -0.002494915 21 6 -0.004033365 -0.000000516 -0.002273300 22 1 -0.000042486 0.000000056 -0.000120129 23 1 -0.000345334 -0.000000132 -0.000292579 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003740 RMS 0.014097336 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257532 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28843 # 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 0.526621 -0.744540 -0.916633 2 6 0 -1.012257 -1.333169 0.079430 3 6 0 -1.012545 1.333164 0.079118 4 6 0 0.526575 0.744265 -0.916872 5 1 0 0.434597 -1.362878 -1.802300 6 1 0 0.434385 1.362365 -1.802673 7 6 0 -0.725587 -0.770784 1.458283 8 1 0 -1.455911 -1.148937 2.197403 9 1 0 0.263495 -1.155475 1.785032 10 6 0 -0.725708 0.771189 1.458084 11 1 0 -1.456046 1.149418 2.197154 12 1 0 0.263335 1.156120 1.784673 13 1 0 -0.954934 2.422892 0.022915 14 1 0 -0.954559 -2.422920 0.023578 15 6 0 -2.055333 0.677300 -0.698619 16 1 0 -2.689153 1.266753 -1.351302 17 6 0 -2.055209 -0.677688 -0.698450 18 1 0 -2.688928 -1.267425 -1.350969 19 8 0 1.676663 -1.162713 -0.182610 20 8 0 1.676534 1.162776 -0.182965 21 6 0 2.335123 0.000148 0.374701 22 1 0 2.197788 0.000312 1.464255 23 1 0 3.376917 0.000155 0.026091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.925298 0.000000 3 C 2.770813 2.666333 0.000000 4 C 1.488805 2.770624 1.925536 0.000000 5 H 1.084074 2.373853 3.592018 2.287464 0.000000 6 H 2.287493 3.591795 2.373941 1.084061 2.725242 7 C 2.684947 1.516474 2.532003 3.082961 3.511126 8 H 3.713649 2.171769 3.293103 4.148876 4.429155 9 H 2.745377 2.137334 3.275934 3.313384 3.597394 10 C 3.083026 2.532020 1.516456 2.685025 4.065791 11 H 4.148941 3.293166 2.171758 3.713771 5.087415 12 H 3.313439 3.275905 2.137319 2.745409 4.386463 13 H 3.620826 3.756924 1.092696 2.428138 4.426540 14 H 2.427931 1.092705 3.756942 3.620672 2.527306 15 C 2.955613 2.394860 1.456860 2.591981 3.402967 16 H 3.817780 3.408602 2.204887 3.286735 4.108061 17 C 2.591895 1.456880 2.394845 2.955548 2.808398 18 H 3.286612 2.204901 3.408588 3.817696 3.157407 19 O 1.426974 2.707031 3.678280 2.344869 2.050900 20 O 2.344871 3.678069 2.707188 1.426947 3.247088 21 C 2.343669 3.615229 3.615409 2.343655 3.195180 22 H 3.002703 3.741698 3.741836 3.002697 3.954429 23 H 3.093135 4.587532 4.587712 3.093110 3.722650 6 7 8 9 10 6 H 0.000000 7 C 4.065673 0.000000 8 H 5.087284 1.105744 0.000000 9 H 4.386382 1.110420 1.768176 0.000000 10 C 3.511103 1.541974 2.183271 2.190309 0.000000 11 H 4.429186 2.183272 2.298354 2.905029 1.105746 12 H 3.597339 2.190309 2.905071 2.311595 1.110422 13 H 2.527389 3.508910 4.211572 4.170652 2.200086 14 H 4.426368 2.200082 2.569028 2.488532 3.508920 15 C 2.808371 2.918459 3.475830 3.860641 2.535368 16 H 3.157430 3.987596 4.466515 4.941853 3.463142 17 C 3.402822 2.535362 2.994528 3.431086 2.918468 18 H 4.107909 3.463129 3.758366 4.308577 3.987601 19 O 3.247134 2.935463 3.934167 2.422543 3.493315 20 O 2.050908 3.493213 4.563154 3.353204 2.935499 21 C 3.195214 3.337129 4.360571 2.759736 3.337202 22 H 3.954440 3.023367 3.899717 2.276013 3.023429 23 H 3.722699 4.413169 5.421368 3.758025 4.413234 11 12 13 14 15 11 H 0.000000 12 H 1.768179 0.000000 13 H 2.569079 2.488510 0.000000 14 H 4.211593 4.170641 4.845812 0.000000 15 C 2.994586 3.431069 2.185997 3.368180 0.000000 16 H 3.758439 4.308569 2.496526 4.302650 1.084056 17 C 3.475893 3.860621 3.368169 2.185999 1.354987 18 H 4.466576 4.941830 4.302643 2.496514 2.146849 19 O 4.563233 3.353310 4.452427 2.924716 4.192817 20 O 3.934235 2.422556 2.924877 4.452249 3.798476 21 C 4.360633 2.759819 4.100965 4.100799 4.570192 22 H 3.899756 2.276109 4.229186 4.229054 4.819272 23 H 5.421425 3.758093 4.963325 4.963162 5.522053 16 17 18 19 20 16 H 0.000000 17 C 2.146847 0.000000 18 H 2.534178 1.084054 0.000000 19 O 5.131130 3.798448 4.520444 0.000000 20 O 4.520514 4.192724 5.131021 2.325489 0.000000 21 C 5.461385 4.570134 5.461298 1.447899 1.447906 22 H 5.780435 4.819228 5.780367 2.082393 2.082393 23 H 6.348125 5.521994 6.348034 2.070430 2.070433 21 22 23 21 C 0.000000 22 H 1.098175 0.000000 23 H 1.098573 1.859747 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): 1.9214953 1.1167237 1.0380649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3548392055 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000050 0.000000 0.000055 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) = -0.424293260722E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-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 -0.044562582 -0.019370173 0.033869176 2 6 0.053950836 0.013185214 -0.025879545 3 6 0.053955126 -0.013191232 -0.025876541 4 6 -0.044563678 0.019382419 0.033861936 5 1 0.002748814 0.002957952 -0.001621371 6 1 0.002750673 -0.002957869 -0.001621994 7 6 -0.000726053 -0.000013356 0.001065528 8 1 -0.000996447 -0.000493153 -0.001379207 9 1 -0.000393790 0.000236413 0.001476502 10 6 -0.000725854 0.000012388 0.001067329 11 1 -0.000996292 0.000492583 -0.001378861 12 1 -0.000393509 -0.000236248 0.001476497 13 1 0.000436046 -0.000512796 -0.000367253 14 1 0.000433838 0.000512221 -0.000366063 15 6 -0.003458471 -0.006325248 -0.006116147 16 1 -0.002366256 0.000968463 0.003127720 17 6 -0.003457478 0.006320970 -0.006118019 18 1 -0.002365820 -0.000968289 0.003127929 19 8 -0.002090973 0.001828510 -0.002673016 20 8 -0.002088587 -0.001828176 -0.002672250 21 6 -0.004635901 -0.000000495 -0.002534625 22 1 -0.000057131 0.000000046 -0.000135988 23 1 -0.000396509 -0.000000145 -0.000331738 ------------------------------------------------------------------- Cartesian Forces: Max 0.053955126 RMS 0.014669368 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 = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002425318 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # 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 0.512644 -0.750345 -0.905883 2 6 0 -0.995352 -1.328949 0.071149 3 6 0 -0.995638 1.328941 0.070838 4 6 0 0.512597 0.750074 -0.906125 5 1 0 0.443928 -1.351948 -1.807808 6 1 0 0.443724 1.351436 -1.808183 7 6 0 -0.725757 -0.770775 1.458518 8 1 0 -1.459926 -1.150870 2.191774 9 1 0 0.261897 -1.154637 1.790811 10 6 0 -0.725879 0.771180 1.458320 11 1 0 -1.460061 1.151349 2.191526 12 1 0 0.261738 1.155282 1.790453 13 1 0 -0.952855 2.420885 0.021358 14 1 0 -0.952488 -2.420916 0.022025 15 6 0 -2.056233 0.675534 -0.700411 16 1 0 -2.698028 1.270481 -1.339363 17 6 0 -2.056108 -0.675923 -0.700243 18 1 0 -2.697802 -1.271153 -1.339029 19 8 0 1.676091 -1.162277 -0.183246 20 8 0 1.675963 1.162339 -0.183601 21 6 0 2.333600 0.000148 0.373882 22 1 0 2.197545 0.000312 1.463727 23 1 0 3.375360 0.000155 0.024801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.887704 0.000000 3 C 2.748150 2.657890 0.000000 4 C 1.500420 2.747965 1.887939 0.000000 5 H 1.086332 2.366968 3.576147 2.288285 0.000000 6 H 2.288313 3.575932 2.367063 1.086318 2.703384 7 C 2.669166 1.519550 2.531265 3.072139 3.517785 8 H 3.694175 2.178208 3.295967 4.135385 4.434157 9 H 2.738337 2.137358 3.272287 3.311229 3.608619 10 C 3.072204 2.531284 1.519531 2.669245 4.067397 11 H 4.135450 3.296032 2.178197 3.694298 5.087862 12 H 3.311283 3.272260 2.137341 2.738367 4.389405 13 H 3.614438 3.750405 1.093902 2.408191 4.419403 14 H 2.407993 1.093911 3.750423 3.614293 2.537904 15 C 2.945247 2.395564 1.465138 2.578131 3.404088 16 H 3.818384 3.412577 2.211384 3.281254 4.119280 17 C 2.578045 1.465159 2.395547 2.945183 2.816717 18 H 3.281131 2.211397 3.412562 3.818301 3.177538 19 O 1.430210 2.688700 3.661811 2.352309 2.047780 20 O 2.352310 3.661603 2.688856 1.430183 3.236912 21 C 2.348812 3.597231 3.597409 2.348799 3.187286 22 H 3.002903 3.728377 3.728513 3.002897 3.950534 23 H 3.102348 4.568565 4.568743 3.102324 3.712133 6 7 8 9 10 6 H 0.000000 7 C 4.067284 0.000000 8 H 5.087737 1.105052 0.000000 9 H 4.389330 1.110508 1.767896 0.000000 10 C 3.517770 1.541956 2.184275 2.189754 0.000000 11 H 4.434197 2.184276 2.302219 2.905732 1.105053 12 H 3.608570 2.189754 2.905774 2.309919 1.110510 13 H 2.537986 3.507663 4.210138 4.170246 2.199524 14 H 4.419242 2.199519 2.564824 2.491344 3.507673 15 C 2.816698 2.919410 3.472185 3.863864 2.537541 16 H 3.177570 3.985564 4.456991 4.943718 3.459148 17 C 3.403950 2.537534 2.990780 3.436228 2.919420 18 H 4.119133 3.459134 3.743444 4.309210 3.985570 19 O 3.236958 2.935564 3.933885 2.428355 3.493201 20 O 2.047788 3.493100 4.563676 3.356526 2.935601 21 C 3.187321 3.336229 4.361240 2.762820 3.336301 22 H 3.950547 3.023292 3.902866 2.277636 3.023354 23 H 3.712180 4.412373 5.422233 3.761115 4.412438 11 12 13 14 15 11 H 0.000000 12 H 1.767899 0.000000 13 H 2.564880 2.491322 0.000000 14 H 4.210159 4.170236 4.841801 0.000000 15 C 2.990840 3.436212 2.187383 3.365734 0.000000 16 H 3.743518 4.309203 2.494117 4.304265 1.083569 17 C 3.472250 3.863843 3.365724 2.187384 1.351457 18 H 4.457054 4.943695 4.304258 2.494102 2.146866 19 O 4.563754 3.356630 4.448850 2.921598 4.192285 20 O 3.933954 2.428368 2.921751 4.448679 3.799126 21 C 4.361302 2.762901 4.096953 4.096795 4.569561 22 H 3.902903 2.277730 4.226656 4.226529 4.820171 23 H 5.422291 3.761182 4.959172 4.959017 5.521256 16 17 18 19 20 16 H 0.000000 17 C 2.146864 0.000000 18 H 2.541634 1.083567 0.000000 19 O 5.136909 3.799097 4.525332 0.000000 20 O 4.525403 4.192193 5.136800 2.324616 0.000000 21 C 5.465001 4.569503 5.464913 1.447046 1.447052 22 H 5.782497 4.820127 5.782429 2.082318 2.082317 23 H 6.353008 5.521197 6.352916 2.069310 2.069312 21 22 23 21 C 0.000000 22 H 1.098305 0.000000 23 H 1.098690 1.859504 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): 1.9263671 1.1205817 1.0408582 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6098954476 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 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) = -0.518343919015E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044986923 -0.017915263 0.034885481 2 6 0.054371021 0.013836341 -0.027202053 3 6 0.054379279 -0.013843865 -0.027201315 4 6 -0.044991140 0.017929058 0.034880740 5 1 0.002272938 0.003031297 -0.001171829 6 1 0.002274835 -0.003031264 -0.001172308 7 6 -0.000360036 0.000062314 0.000430556 8 1 -0.001160933 -0.000545634 -0.001669838 9 1 -0.000477137 0.000215587 0.001638000 10 6 -0.000359753 -0.000063562 0.000432258 11 1 -0.001160860 0.000544964 -0.001669591 12 1 -0.000476870 -0.000215428 0.001638089 13 1 0.000683370 -0.000600915 -0.000471857 14 1 0.000681296 0.000600356 -0.000470781 15 6 -0.002298052 -0.004863067 -0.005390367 16 1 -0.002370386 0.001008171 0.003349151 17 6 -0.002296803 0.004858977 -0.005391996 18 1 -0.002369900 -0.001007946 0.003349290 19 8 -0.002843108 0.001904741 -0.002778072 20 8 -0.002840469 -0.001904300 -0.002777122 21 6 -0.005153529 -0.000000448 -0.002723583 22 1 -0.000074779 0.000000031 -0.000148960 23 1 -0.000442062 -0.000000147 -0.000363894 ------------------------------------------------------------------- Cartesian Forces: Max 0.054379279 RMS 0.014829548 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905163 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # 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 0.498711 -0.755654 -0.894948 2 6 0 -0.978501 -1.324591 0.062580 3 6 0 -0.978783 1.324581 0.062268 4 6 0 0.498662 0.755388 -0.895191 5 1 0 0.451401 -1.340884 -1.811629 6 1 0 0.451203 1.340371 -1.812005 7 6 0 -0.725815 -0.770745 1.458544 8 1 0 -1.464520 -1.152958 2.185117 9 1 0 0.259995 -1.153907 1.797118 10 6 0 -0.725936 0.771149 1.458347 11 1 0 -1.464655 1.153434 2.184870 12 1 0 0.259837 1.154553 1.796760 13 1 0 -0.949879 2.418589 0.019424 14 1 0 -0.949519 -2.418621 0.020095 15 6 0 -2.056766 0.674189 -0.701965 16 1 0 -2.706808 1.274310 -1.326705 17 6 0 -2.056641 -0.674579 -0.701796 18 1 0 -2.706580 -1.274981 -1.326370 19 8 0 1.675339 -1.161828 -0.183900 20 8 0 1.675211 1.161890 -0.184255 21 6 0 2.331927 0.000148 0.373013 22 1 0 2.197230 0.000312 1.463157 23 1 0 3.373643 0.000154 0.023402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.850055 0.000000 3 C 2.725184 2.649171 0.000000 4 C 1.511042 2.725004 1.850284 0.000000 5 H 1.088593 2.357444 3.558317 2.288328 0.000000 6 H 2.288356 3.558110 2.357544 1.088580 2.681255 7 C 2.653039 1.522929 2.530606 3.060800 3.522063 8 H 3.674089 2.184225 3.298580 4.121185 4.436220 9 H 2.731815 2.138137 3.269124 3.309214 3.618654 10 C 3.060864 2.530628 1.522909 2.653117 4.066884 11 H 4.121251 3.298647 2.184216 3.674212 5.085754 12 H 3.309267 3.269100 2.138118 2.731844 4.391397 13 H 3.606981 3.743538 1.095228 2.387683 4.410213 14 H 2.387496 1.095239 3.743554 3.606842 2.545449 15 C 2.934648 2.396310 1.472790 2.564009 3.403347 16 H 3.818707 3.416349 2.217621 3.275747 4.129004 17 C 2.563924 1.472811 2.396291 2.934583 2.822404 18 H 3.275624 2.217634 3.416331 3.818624 3.195725 19 O 1.433534 2.670227 3.645160 2.359284 2.044404 20 O 2.359283 3.644956 2.670380 1.433507 3.226443 21 C 2.353645 3.579139 3.579313 2.353633 3.179215 22 H 3.002850 3.715138 3.715271 3.002845 3.946004 23 H 3.111245 4.549465 4.549640 3.111222 3.702056 6 7 8 9 10 6 H 0.000000 7 C 4.066777 0.000000 8 H 5.085635 1.104392 0.000000 9 H 4.391328 1.110525 1.767625 0.000000 10 C 3.522055 1.541894 2.185381 2.189216 0.000000 11 H 4.436268 2.185383 2.306393 2.906646 1.104393 12 H 3.618610 2.189217 2.906688 2.308459 1.110527 13 H 2.545530 3.506155 4.208448 4.169738 2.198796 14 H 4.410061 2.198790 2.560166 2.494041 3.506165 15 C 2.822393 2.920113 3.467631 3.867135 2.539184 16 H 3.195765 3.982988 4.446100 4.945344 3.454495 17 C 3.403215 2.539176 2.985586 3.441094 2.920124 18 H 4.128862 3.454480 3.726680 4.309455 3.982994 19 O 3.226490 2.935321 3.933325 2.434686 3.492778 20 O 2.044413 3.492677 4.564030 3.360297 2.935358 21 C 3.179249 3.335032 4.361925 2.766373 3.335104 22 H 3.946018 3.023035 3.906364 2.279612 3.023097 23 H 3.702101 4.411289 5.423145 3.764669 4.411354 11 12 13 14 15 11 H 0.000000 12 H 1.767627 0.000000 13 H 2.560228 2.494018 0.000000 14 H 4.208467 4.169731 4.837210 0.000000 15 C 2.985647 3.441079 2.188272 3.363457 0.000000 16 H 3.726756 4.309450 2.491633 4.305772 1.083051 17 C 3.467697 3.867115 3.363446 2.188271 1.348768 18 H 4.446165 4.945321 4.305766 2.491615 2.147417 19 O 4.564108 3.360399 4.444378 2.917366 4.191415 20 O 3.933394 2.434699 2.917512 4.444214 3.799149 21 C 4.361987 2.766453 4.091960 4.091807 4.568428 22 H 3.906401 2.279705 4.223355 4.223233 4.820617 23 H 5.423203 3.764734 4.953957 4.953808 5.519947 16 17 18 19 20 16 H 0.000000 17 C 2.147416 0.000000 18 H 2.549291 1.083049 0.000000 19 O 5.142371 3.799119 4.529818 0.000000 20 O 4.529892 4.191323 5.142263 2.323718 0.000000 21 C 5.468215 4.568370 5.468127 1.446184 1.446191 22 H 5.784115 4.820572 5.784046 2.082243 2.082242 23 H 6.357526 5.519887 6.357433 2.068190 2.068193 21 22 23 21 C 0.000000 22 H 1.098433 0.000000 23 H 1.098817 1.859258 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): 1.9317069 1.1246909 1.0437884 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8967243470 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612312689138E-01 A.U. after 12 cycles NFock= 11 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=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044213539 -0.016174004 0.035028827 2 6 0.053549237 0.014033168 -0.027673000 3 6 0.053561885 -0.014042296 -0.027674987 4 6 -0.044221064 0.016189296 0.035026938 5 1 0.001751926 0.003012621 -0.000743330 6 1 0.001753735 -0.003012578 -0.000743592 7 6 -0.000010275 0.000125065 -0.000265261 8 1 -0.001303830 -0.000574613 -0.001930913 9 1 -0.000558693 0.000179016 0.001756381 10 6 -0.000009826 -0.000126611 -0.000263829 11 1 -0.001303850 0.000573870 -0.001930809 12 1 -0.000558451 -0.000178872 0.001756574 13 1 0.000916293 -0.000662034 -0.000568342 14 1 0.000914338 0.000661458 -0.000567362 15 6 -0.001125630 -0.003669922 -0.004594999 16 1 -0.002312328 0.001020759 0.003511325 17 6 -0.001124409 0.003666052 -0.004596430 18 1 -0.002311826 -0.001020477 0.003511386 19 8 -0.003615547 0.001930670 -0.002821821 20 8 -0.003612798 -0.001930063 -0.002820689 21 6 -0.005588284 -0.000000381 -0.002846856 22 1 -0.000094759 0.000000014 -0.000159219 23 1 -0.000482304 -0.000000138 -0.000389994 ------------------------------------------------------------------- Cartesian Forces: Max 0.053561885 RMS 0.014643422 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= -0.0010575291 Current lowest Hessian eigenvalue = 0.0006211544 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579481 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # 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 0.484882 -0.760501 -0.883855 2 6 0 -0.961708 -1.320143 0.053796 3 6 0 -0.961986 1.320129 0.053483 4 6 0 0.484830 0.760240 -0.884098 5 1 0 0.457063 -1.329758 -1.813966 6 1 0 0.456872 1.329245 -1.814344 7 6 0 -0.725769 -0.770696 1.458346 8 1 0 -1.469719 -1.155161 2.177397 9 1 0 0.257752 -1.153323 1.803937 10 6 0 -0.725890 0.771100 1.458148 11 1 0 -1.469854 1.155634 2.177150 12 1 0 0.257595 1.153969 1.803580 13 1 0 -0.946006 2.416059 0.017106 14 1 0 -0.945653 -2.416094 0.017781 15 6 0 -2.056942 0.673157 -0.703293 16 1 0 -2.715473 1.278232 -1.313254 17 6 0 -2.056816 -0.673548 -0.703125 18 1 0 -2.715243 -1.278901 -1.312920 19 8 0 1.674387 -1.161369 -0.184573 20 8 0 1.674260 1.161432 -0.184927 21 6 0 2.330091 0.000148 0.372096 22 1 0 2.196830 0.000312 1.462540 23 1 0 3.371745 0.000154 0.021883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.812460 0.000000 3 C 2.702046 2.640272 0.000000 4 C 1.520741 2.701871 1.812680 0.000000 5 H 1.090841 2.345536 3.538780 2.287688 0.000000 6 H 2.287714 3.538583 2.345638 1.090828 2.659003 7 C 2.636604 1.526539 2.530017 3.048992 3.524155 8 H 3.653421 2.189744 3.300888 4.106309 4.435533 9 H 2.725826 2.139605 3.266469 3.307389 3.627683 10 C 3.049057 2.530042 1.526518 2.636679 4.064445 11 H 4.106375 3.300957 2.189737 3.653541 5.081258 12 H 3.307441 3.266447 2.139586 2.725852 4.392645 13 H 3.598570 3.736415 1.096650 2.366685 4.399156 14 H 2.366509 1.096661 3.736430 3.598439 2.550105 15 C 2.923841 2.397074 1.479937 2.549682 3.400806 16 H 3.818781 3.419951 2.223610 3.270234 4.137306 17 C 2.549599 1.479958 2.397052 2.923776 2.825626 18 H 3.270112 2.223622 3.419931 3.818698 3.212033 19 O 1.436876 2.651608 3.628356 2.365790 2.040871 20 O 2.365786 3.628157 2.651757 1.436850 3.215799 21 C 2.358134 3.560958 3.561128 2.358124 3.171080 22 H 3.002527 3.701962 3.702090 3.002522 3.940985 23 H 3.119765 4.530234 4.530404 3.119745 3.692476 6 7 8 9 10 6 H 0.000000 7 C 4.064343 0.000000 8 H 5.081143 1.103771 0.000000 9 H 4.392579 1.110473 1.767380 0.000000 10 C 3.524153 1.541796 2.186568 2.188727 0.000000 11 H 4.435587 2.186570 2.310795 2.907781 1.103772 12 H 3.627645 2.188727 2.907823 2.307292 1.110475 13 H 2.550184 3.504438 4.206512 4.169207 2.197941 14 H 4.399014 2.197933 2.555101 2.496624 3.504448 15 C 2.825623 2.920516 3.462074 3.870406 2.540299 16 H 3.212080 3.979798 4.433729 4.946656 3.449100 17 C 3.400678 2.540292 2.978934 3.445689 2.920527 18 H 4.137169 3.449086 3.707958 4.309207 3.979805 19 O 3.215845 2.934715 3.932473 2.441535 3.492033 20 O 2.040881 3.491933 4.564184 3.364545 2.934753 21 C 3.171115 3.333529 4.362614 2.770425 3.333601 22 H 3.941000 3.022590 3.910206 2.281983 3.022652 23 H 3.692520 4.409904 5.424091 3.768711 4.409970 11 12 13 14 15 11 H 0.000000 12 H 1.767381 0.000000 13 H 2.555167 2.496601 0.000000 14 H 4.206531 4.169201 4.832153 0.000000 15 C 2.978995 3.445675 2.188804 3.361306 0.000000 16 H 3.708034 4.309203 2.489081 4.307199 1.082512 17 C 3.462141 3.870387 3.361296 2.188802 1.346705 18 H 4.433795 4.946635 4.307192 2.489060 2.148380 19 O 4.564262 3.364646 4.439046 2.912025 4.190151 20 O 3.932543 2.441548 2.912164 4.438888 3.798550 21 C 4.362677 2.770504 4.086007 4.085861 4.566778 22 H 3.910243 2.282075 4.219304 4.219187 4.820594 23 H 5.424149 3.768775 4.947686 4.947545 5.518103 16 17 18 19 20 16 H 0.000000 17 C 2.148379 0.000000 18 H 2.557133 1.082510 0.000000 19 O 5.147469 3.798518 4.533854 0.000000 20 O 4.533930 4.190061 5.147361 2.322801 0.000000 21 C 5.470979 4.566719 5.470890 1.445320 1.445326 22 H 5.785225 4.820549 5.785155 2.082169 2.082168 23 H 6.361627 5.518042 6.361533 2.067071 2.067074 21 22 23 21 C 0.000000 22 H 1.098556 0.000000 23 H 1.098951 1.859010 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): 1.9374929 1.1290530 1.0468565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2148258227 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704191517337E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042347980 -0.014259239 0.034335040 2 6 0.051607220 0.013772431 -0.027312364 3 6 0.051624495 -0.013783204 -0.027317385 4 6 -0.042358852 0.014275904 0.034336226 5 1 0.001236247 0.002921114 -0.000370202 6 1 0.001237862 -0.002921001 -0.000370196 7 6 0.000294293 0.000172367 -0.000971018 8 1 -0.001420649 -0.000579658 -0.002152274 9 1 -0.000635983 0.000130893 0.001830783 10 6 0.000294994 -0.000174224 -0.000970032 11 1 -0.001420768 0.000578873 -0.002152356 12 1 -0.000635777 -0.000130774 0.001831085 13 1 0.001119610 -0.000691040 -0.000650619 14 1 0.001117754 0.000690417 -0.000649715 15 6 0.000002786 -0.002732353 -0.003772434 16 1 -0.002204551 0.001009862 0.003617194 17 6 0.000003685 0.002728712 -0.003773683 18 1 -0.002204071 -0.001009515 0.003617165 19 8 -0.004370041 0.001908158 -0.002809655 20 8 -0.004367318 -0.001907310 -0.002808329 21 6 -0.005939473 -0.000000287 -0.002909931 22 1 -0.000116457 -0.000000006 -0.000166887 23 1 -0.000517025 -0.000000120 -0.000410414 ------------------------------------------------------------------- Cartesian Forces: Max 0.051624495 RMS 0.014135975 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387378 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31917 # 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 0.471217 -0.764911 -0.872628 2 6 0 -0.944977 -1.315655 0.044866 3 6 0 -0.945248 1.315638 0.044551 4 6 0 0.471161 0.764656 -0.872870 5 1 0 0.461007 -1.318587 -1.815039 6 1 0 0.460822 1.318075 -1.815416 7 6 0 -0.725629 -0.770632 1.457906 8 1 0 -1.475566 -1.157438 2.168549 9 1 0 0.255119 -1.152922 1.811277 10 6 0 -0.725751 0.771035 1.457709 11 1 0 -1.475702 1.157908 2.168301 12 1 0 0.254962 1.153568 1.810922 13 1 0 -0.941227 2.413360 0.014394 14 1 0 -0.940882 -2.413398 0.015072 15 6 0 -2.056760 0.672357 -0.704405 16 1 0 -2.724028 1.282252 -1.298889 17 6 0 -2.056634 -0.672750 -0.704238 18 1 0 -2.723796 -1.282920 -1.298555 19 8 0 1.673209 -1.160901 -0.185266 20 8 0 1.673082 1.160964 -0.185620 21 6 0 2.328069 0.000148 0.371125 22 1 0 2.196322 0.000312 1.461870 23 1 0 3.369637 0.000153 0.020225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775026 0.000000 3 C 2.678857 2.631292 0.000000 4 C 1.529567 2.678689 1.775234 0.000000 5 H 1.093068 2.331532 3.517779 2.286413 0.000000 6 H 2.286436 3.517592 2.331633 1.093056 2.636662 7 C 2.619898 1.530310 2.529491 3.036764 3.524277 8 H 3.632190 2.194673 3.302834 4.090773 4.432297 9 H 2.720405 2.141710 3.264351 3.305817 3.635932 10 C 3.036830 2.529518 1.530290 2.619969 4.060270 11 H 4.090841 3.302902 2.194669 3.632306 5.074531 12 H 3.305869 3.264333 2.141690 2.720429 4.393358 13 H 3.589320 3.729141 1.098144 2.345273 4.386401 14 H 2.345110 1.098155 3.729154 3.589196 2.552099 15 C 2.912852 2.397844 1.486676 2.535209 3.396544 16 H 3.818660 3.423422 2.229351 3.264756 4.144300 17 C 2.535129 1.486696 2.397821 2.912785 2.826571 18 H 3.264637 2.229361 3.423400 3.818576 3.226608 19 O 1.440159 2.632832 3.611423 2.371811 2.037267 20 O 2.371804 3.611232 2.632974 1.440135 3.205044 21 C 2.362231 3.542684 3.542847 2.362224 3.162956 22 H 3.001905 3.688824 3.688947 3.001901 3.935599 23 H 3.127834 4.510859 4.511022 3.127818 3.683394 6 7 8 9 10 6 H 0.000000 7 C 4.060172 0.000000 8 H 5.074420 1.103194 0.000000 9 H 4.393295 1.110353 1.767182 0.000000 10 C 3.524281 1.541667 2.187813 2.188315 0.000000 11 H 4.432355 2.187815 2.315347 2.909148 1.103195 12 H 3.635899 2.188316 2.909189 2.306490 1.110355 13 H 2.552174 3.502573 4.204344 4.168741 2.197003 14 H 4.386268 2.196994 2.549663 2.499114 3.502584 15 C 2.826573 2.920567 3.455402 3.873639 2.540878 16 H 3.226663 3.975908 4.419714 4.947577 3.442861 17 C 3.396422 2.540870 2.970769 3.450012 2.920578 18 H 4.144166 3.442846 3.687090 4.308351 3.975916 19 O 3.205089 2.933726 3.931315 2.448924 3.490953 20 O 2.037276 3.490853 4.564109 3.369315 2.933764 21 C 3.162990 3.331706 4.363299 2.775019 3.331778 22 H 3.935614 3.021948 3.914402 2.284798 3.022009 23 H 3.683436 4.408202 5.425063 3.773284 4.408267 11 12 13 14 15 11 H 0.000000 12 H 1.767184 0.000000 13 H 2.549733 2.499091 0.000000 14 H 4.204361 4.168737 4.826758 0.000000 15 C 2.970829 3.449999 2.189104 3.359272 0.000000 16 H 3.687165 4.308348 2.486463 4.308587 1.081957 17 C 3.455469 3.873621 3.359261 2.189101 1.345106 18 H 4.419782 4.947557 4.308581 2.486439 2.149664 19 O 4.564186 3.369415 4.432887 2.905573 4.188437 20 O 3.931386 2.448938 2.905704 4.432736 3.797315 21 C 4.363361 2.775097 4.079111 4.078972 4.564576 22 H 3.914439 2.284888 4.214523 4.214411 4.820072 23 H 5.425121 3.773348 4.940359 4.940225 5.515680 16 17 18 19 20 16 H 0.000000 17 C 2.149664 0.000000 18 H 2.565171 1.081955 0.000000 19 O 5.152169 3.797282 4.537395 0.000000 20 O 4.537473 4.188347 5.152061 2.321865 0.000000 21 C 5.473246 4.564517 5.473156 1.444454 1.444460 22 H 5.785758 4.820027 5.785688 2.082095 2.082094 23 H 6.365264 5.515619 6.365169 2.065948 2.065950 21 22 23 21 C 0.000000 22 H 1.098673 0.000000 23 H 1.099088 1.858765 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): 1.9437025 1.1336757 1.0500660 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5639388686 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000222 0.000000 0.000179 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) = -0.792046639825E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039420427 -0.012215424 0.032785641 2 6 0.048566195 0.013039354 -0.026119313 3 6 0.048588044 -0.013051713 -0.026127475 4 6 -0.039434464 0.012233231 0.032789964 5 1 0.000761635 0.002771477 -0.000071797 6 1 0.000762985 -0.002771246 -0.000071503 7 6 0.000531315 0.000202516 -0.001643660 8 1 -0.001507362 -0.000560496 -0.002324141 9 1 -0.000706612 0.000075105 0.001860484 10 6 0.000532360 -0.000204699 -0.001643286 11 1 -0.001507583 0.000559705 -0.002324457 12 1 -0.000706454 -0.000075018 0.001860898 13 1 0.001281864 -0.000684312 -0.000713269 14 1 0.001280084 0.000683622 -0.000712416 15 6 0.001053067 -0.002005359 -0.002939418 16 1 -0.002055085 0.000977095 0.003664819 17 6 0.001053360 0.002001944 -0.002940475 18 1 -0.002054674 -0.000976677 0.003664694 19 8 -0.005067403 0.001835821 -0.002742172 20 8 -0.005064828 -0.001834650 -0.002740634 21 6 -0.006201263 -0.000000154 -0.002915674 22 1 -0.000139360 -0.000000029 -0.000171919 23 1 -0.000545393 -0.000000093 -0.000424890 ------------------------------------------------------------------- Cartesian Forces: Max 0.048588044 RMS 0.013307818 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307898 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # 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 0.457787 -0.768895 -0.861295 2 6 0 -0.928306 -1.311187 0.035856 3 6 0 -0.928569 1.311165 0.035538 4 6 0 0.457725 0.768646 -0.861535 5 1 0 0.463352 -1.307327 -1.815069 6 1 0 0.463171 1.306817 -1.815444 7 6 0 -0.725410 -0.770555 1.457205 8 1 0 -1.482149 -1.159752 2.158456 9 1 0 0.252018 -1.152741 1.819187 10 6 0 -0.725531 0.770957 1.457008 11 1 0 -1.482286 1.160219 2.158206 12 1 0 0.251862 1.153388 1.818833 13 1 0 -0.935514 2.410565 0.011267 14 1 0 -0.935176 -2.410605 0.011949 15 6 0 -2.056205 0.671730 -0.705298 16 1 0 -2.732504 1.286388 -1.283414 17 6 0 -2.056079 -0.672124 -0.705131 18 1 0 -2.732271 -1.287055 -1.283081 19 8 0 1.671770 -1.160426 -0.185984 20 8 0 1.671644 1.160489 -0.186337 21 6 0 2.325823 0.000148 0.370092 22 1 0 2.195677 0.000312 1.461136 23 1 0 3.367270 0.000153 0.018398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737877 0.000000 3 C 2.655737 2.622352 0.000000 4 C 1.537540 2.655579 1.738068 0.000000 5 H 1.095274 2.315740 3.495524 2.284496 0.000000 6 H 2.284515 3.495349 2.315836 1.095263 2.614144 7 C 2.602960 1.534171 2.529025 3.024154 3.522649 8 H 3.610405 2.198887 3.304340 4.074577 4.426698 9 H 2.715633 2.144420 3.262824 3.304589 3.643676 10 C 3.024222 2.529054 1.534153 2.603026 4.054528 11 H 4.074647 3.304407 2.198888 3.610514 5.065689 12 H 3.304643 3.262810 2.144400 2.715654 4.393756 13 H 3.579332 3.721840 1.099690 2.323531 4.372076 14 H 2.323384 1.099700 3.721851 3.579216 2.551685 15 C 2.901705 2.398629 1.493077 2.520644 3.390638 16 H 3.818420 3.426806 2.234823 3.259387 4.150122 17 C 2.520570 1.493096 2.398605 2.901636 2.825416 18 H 3.259273 2.234830 3.426783 3.818335 3.239665 19 O 1.443294 2.613874 3.594384 2.377307 2.033660 20 O 2.377297 3.594203 2.614008 1.443271 3.194191 21 C 2.365861 3.524297 3.524451 2.365858 3.154872 22 H 3.000938 3.675693 3.675809 3.000936 3.929935 23 H 3.135345 4.491313 4.491467 3.135333 3.674758 6 7 8 9 10 6 H 0.000000 7 C 4.054434 0.000000 8 H 5.065582 1.102670 0.000000 9 H 4.393695 1.110163 1.767056 0.000000 10 C 3.522656 1.541513 2.189096 2.188011 0.000000 11 H 4.426759 2.189098 2.319971 2.910761 1.102670 12 H 3.643647 2.188011 2.910800 2.306129 1.110166 13 H 2.551755 3.500629 4.201951 4.168447 2.196035 14 H 4.371952 2.196026 2.543876 2.501551 3.500641 15 C 2.825424 2.920209 3.447456 3.876804 2.540887 16 H 3.239725 3.971201 4.403801 4.948016 3.435626 17 C 3.390520 2.540879 2.960964 3.454053 2.920220 18 H 4.149992 3.435612 3.663767 4.306749 3.971210 19 O 3.194235 2.932327 3.929835 2.456921 3.489515 20 O 2.033669 3.489417 4.563769 3.374685 2.932365 21 C 3.154904 3.329538 4.363974 2.780233 3.329609 22 H 3.929950 3.021093 3.918980 2.288130 3.021153 23 H 3.674797 4.406153 5.426057 3.778465 4.406218 11 12 13 14 15 11 H 0.000000 12 H 1.767057 0.000000 13 H 2.543948 2.501529 0.000000 14 H 4.201968 4.168445 4.821170 0.000000 15 C 2.961023 3.454042 2.189283 3.357371 0.000000 16 H 3.663839 4.306747 2.483777 4.310002 1.081390 17 C 3.447523 3.876787 3.357359 2.189279 1.343854 18 H 4.403869 4.947998 4.309996 2.483751 2.151217 19 O 4.563846 3.374783 4.425925 2.897980 4.186201 20 O 3.929905 2.456936 2.898104 4.425782 3.795400 21 C 4.364036 2.780310 4.071263 4.071131 4.561760 22 H 3.919018 2.288219 4.209014 4.208907 4.818997 23 H 5.426115 3.778529 4.931945 4.931819 5.512607 16 17 18 19 20 16 H 0.000000 17 C 2.151217 0.000000 18 H 2.573443 1.081389 0.000000 19 O 5.156441 3.795367 4.540400 0.000000 20 O 4.540479 4.186112 5.156334 2.320915 0.000000 21 C 5.474959 4.561701 5.474869 1.443585 1.443591 22 H 5.785631 4.818953 5.785560 2.082017 2.082016 23 H 6.368388 5.512546 6.368293 2.064809 2.064811 21 22 23 21 C 0.000000 22 H 1.098779 0.000000 23 H 1.099227 1.858527 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): 1.9503175 1.1385780 1.0534259 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9444126996 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000267 0.000000 0.000201 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) = -0.873893552551E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035413668 -0.010052213 0.030323801 2 6 0.044387201 0.011810108 -0.024077102 3 6 0.044413143 -0.011823826 -0.024088224 4 6 -0.035430295 0.010070741 0.030331053 5 1 0.000353534 0.002572980 0.000141458 6 1 0.000354572 -0.002572585 0.000142036 7 6 0.000679617 0.000213245 -0.002243641 8 1 -0.001559382 -0.000516334 -0.002435193 9 1 -0.000768067 0.000015263 0.001843819 10 6 0.000681095 -0.000215763 -0.002244033 11 1 -0.001559704 0.000515572 -0.002435783 12 1 -0.000767966 -0.000015215 0.001844339 13 1 0.001393372 -0.000638957 -0.000750997 14 1 0.001391654 0.000638190 -0.000750176 15 6 0.001997925 -0.001440280 -0.002098288 16 1 -0.001868675 0.000921683 0.003647485 17 6 0.001997323 0.001437075 -0.002099119 18 1 -0.001868382 -0.000921183 0.003647266 19 8 -0.005663416 0.001708684 -0.002615523 20 8 -0.005661099 -0.001707097 -0.002613755 21 6 -0.006359956 0.000000020 -0.002862957 22 1 -0.000163041 -0.000000052 -0.000174047 23 1 -0.000565785 -0.000000056 -0.000432418 ------------------------------------------------------------------- Cartesian Forces: Max 0.044413143 RMS 0.012145329 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351527 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83456 # 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 0.444689 -0.772436 -0.849890 2 6 0 -0.911698 -1.306817 0.026838 3 6 0 -0.911950 1.306790 0.026515 4 6 0 0.444620 0.772195 -0.850127 5 1 0 0.464218 -1.295868 -1.814284 6 1 0 0.464042 1.295360 -1.814656 7 6 0 -0.725130 -0.770470 1.456208 8 1 0 -1.489622 -1.162054 2.146920 9 1 0 0.248326 -1.152830 1.827773 10 6 0 -0.725250 0.770871 1.456011 11 1 0 -1.489761 1.162517 2.146667 12 1 0 0.248170 1.153477 1.827422 13 1 0 -0.928787 2.407764 0.007690 14 1 0 -0.928457 -2.407808 0.008376 15 6 0 -2.055238 0.671235 -0.705949 16 1 0 -2.740968 1.290673 -1.266517 17 6 0 -2.055112 -0.671630 -0.705783 18 1 0 -2.740733 -1.291337 -1.266184 19 8 0 1.670017 -1.159946 -0.186732 20 8 0 1.669892 1.160010 -0.187085 21 6 0 2.323292 0.000148 0.368980 22 1 0 2.194848 0.000311 1.460321 23 1 0 3.364572 0.000153 0.016356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.701177 0.000000 3 C 2.632819 2.613607 0.000000 4 C 1.544631 2.632671 1.701345 0.000000 5 H 1.097460 2.298477 3.472205 2.281856 0.000000 6 H 2.281870 3.472044 2.298563 1.097450 2.591228 7 C 2.585841 1.538043 2.528623 3.011198 3.519476 8 H 3.588068 2.202204 3.305301 4.057696 4.418884 9 H 2.711667 2.147728 3.261978 3.303846 3.651253 10 C 3.011268 2.528654 1.538027 2.585898 4.047354 11 H 4.057770 3.305366 2.202209 3.588168 5.054782 12 H 3.303901 3.261970 2.147708 2.711685 4.394086 13 H 3.568691 3.714670 1.101264 2.301561 4.356253 14 H 2.301433 1.101273 3.714679 3.568583 2.549126 15 C 2.890422 2.399448 1.499180 2.506047 3.383128 16 H 3.818168 3.430153 2.239977 3.254254 4.154932 17 C 2.505980 1.499197 2.399422 2.890351 2.822317 18 H 3.254147 2.239981 3.430129 3.818081 3.251484 19 O 1.446157 2.594694 3.577263 2.382196 2.030111 20 O 2.382180 3.577095 2.594817 1.446138 3.183200 21 C 2.368899 3.505765 3.505908 2.368899 3.146817 22 H 2.999545 3.662525 3.662632 2.999544 3.924054 23 H 3.142132 4.471551 4.471694 3.142126 3.666465 6 7 8 9 10 6 H 0.000000 7 C 4.047263 0.000000 8 H 5.054678 1.102211 0.000000 9 H 4.394025 1.109899 1.767032 0.000000 10 C 3.519484 1.541341 2.190392 2.187849 0.000000 11 H 4.418944 2.190395 2.324571 2.912640 1.102211 12 H 3.651228 2.187850 2.912677 2.306307 1.109901 13 H 2.549188 3.498693 4.199338 4.168468 2.195103 14 H 4.356140 2.195094 2.537751 2.503995 3.498706 15 C 2.822327 2.919354 3.437984 3.879867 2.540250 16 H 3.251548 3.965494 4.385577 4.947850 3.427166 17 C 3.383015 2.540242 2.949272 3.457786 2.919366 18 H 4.154805 3.427154 3.637482 4.304211 3.965504 19 O 3.183244 2.930473 3.928009 2.465662 3.487687 20 O 2.030119 3.487591 4.563122 3.380789 2.930511 21 C 3.146848 3.326980 4.364642 2.786202 3.327050 22 H 3.924068 3.019998 3.924006 2.292096 3.020058 23 H 3.666503 4.403714 5.427082 3.784388 4.403777 11 12 13 14 15 11 H 0.000000 12 H 1.767032 0.000000 13 H 2.537824 2.503974 0.000000 14 H 4.199354 4.168469 4.815572 0.000000 15 C 2.949329 3.457776 2.189454 3.355652 0.000000 16 H 3.637549 4.304210 2.481027 4.311533 1.080817 17 C 3.438050 3.879852 3.355640 2.189450 1.342865 18 H 4.385645 4.947834 4.311526 2.481000 2.153011 19 O 4.563198 3.380887 4.418160 2.889168 4.183340 20 O 3.928079 2.465679 2.889283 4.418025 3.792718 21 C 4.364705 2.786280 4.062409 4.062285 4.558218 22 H 3.924045 2.292184 4.202744 4.202643 4.817270 23 H 5.427141 3.784452 4.922357 4.922239 5.508758 16 17 18 19 20 16 H 0.000000 17 C 2.153011 0.000000 18 H 2.582010 1.080816 0.000000 19 O 5.160257 3.792684 4.542818 0.000000 20 O 4.542898 4.183253 5.160152 2.319957 0.000000 21 C 5.476042 4.558160 5.475952 1.442707 1.442713 22 H 5.784717 4.817226 5.784647 2.081929 2.081928 23 H 6.370936 5.508698 6.370841 2.063636 2.063637 21 22 23 21 C 0.000000 22 H 1.098874 0.000000 23 H 1.099366 1.858303 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): 1.9573274 1.1437967 1.0569541 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3575923042 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 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) = -0.947631454644E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030291796 -0.007769306 0.026867186 2 6 0.039002876 0.010058607 -0.021164366 3 6 0.039031771 -0.010073208 -0.021177837 4 6 -0.030309872 0.007787860 0.026876756 5 1 0.000030668 0.002328614 0.000264298 6 1 0.000031389 -0.002328029 0.000265121 7 6 0.000714484 0.000200683 -0.002730044 8 1 -0.001570268 -0.000445359 -0.002470282 9 1 -0.000817250 -0.000045001 0.001777180 10 6 0.000716466 -0.000203539 -0.002731317 11 1 -0.001570681 0.000444662 -0.002471178 12 1 -0.000817216 0.000045004 0.001777792 13 1 0.001444384 -0.000552746 -0.000758074 14 1 0.001442725 0.000551912 -0.000757276 15 6 0.002806565 -0.000994405 -0.001242116 16 1 -0.001647325 0.000840009 0.003552519 17 6 0.002804810 0.000991398 -0.001242660 18 1 -0.001647206 -0.000839420 0.003552213 19 8 -0.006102210 0.001517056 -0.002420750 20 8 -0.006100236 -0.001514954 -0.002418726 21 6 -0.006389624 0.000000246 -0.002744894 22 1 -0.000187077 -0.000000075 -0.000172625 23 1 -0.000575377 -0.000000011 -0.000430921 ------------------------------------------------------------------- Cartesian Forces: Max 0.039031771 RMS 0.010629453 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563986 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09224 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432081 -0.775480 -0.838474 2 6 0 -0.895160 -1.302668 0.017895 3 6 0 -0.895398 1.302633 0.017565 4 6 0 0.432004 0.775247 -0.838706 5 1 0 0.463719 -1.284018 -1.812933 6 1 0 0.463546 1.283514 -1.813301 7 6 0 -0.724820 -0.770383 1.454858 8 1 0 -1.498261 -1.164268 2.133601 9 1 0 0.243828 -1.153264 1.837245 10 6 0 -0.724939 0.770782 1.454660 11 1 0 -1.498403 1.164728 2.133342 12 1 0 0.243672 1.153911 1.836897 13 1 0 -0.920880 2.405086 0.003594 14 1 0 -0.920558 -2.405136 0.004284 15 6 0 -2.053775 0.670844 -0.706302 16 1 0 -2.749532 1.295148 -1.247683 17 6 0 -2.053651 -0.671241 -0.706135 18 1 0 -2.749297 -1.295809 -1.247353 19 8 0 1.667865 -1.159469 -0.187521 20 8 0 1.667740 1.159534 -0.187873 21 6 0 2.320375 0.000148 0.367759 22 1 0 2.193751 0.000311 1.459393 23 1 0 3.361424 0.000153 0.014023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.665192 0.000000 3 C 2.610279 2.605301 0.000000 4 C 1.550726 2.610145 1.665333 0.000000 5 H 1.099629 2.280094 3.447998 2.278310 0.000000 6 H 2.278318 3.447853 2.280167 1.099621 2.567533 7 C 2.568622 1.541819 2.528300 2.997941 3.514955 8 H 3.565194 2.204337 3.305549 4.040080 4.408950 9 H 2.708807 2.151662 3.261978 3.303827 3.659133 10 C 2.998014 2.528332 1.541805 2.568670 4.038846 11 H 4.040156 3.305610 2.204347 3.565282 5.041762 12 H 3.303886 3.261976 2.151643 2.708820 4.394677 13 H 3.557469 3.707871 1.102836 2.279505 4.338938 14 H 2.279398 1.102844 3.707878 3.557371 2.544682 15 C 2.879028 2.400333 1.504985 2.491492 3.374003 16 H 3.818064 3.433516 2.244710 3.249574 4.158917 17 C 2.491434 1.504998 2.400307 2.878955 2.817383 18 H 3.249476 2.244710 3.433491 3.817976 3.262436 19 O 1.448568 2.575228 3.560102 2.386319 2.026684 20 O 2.386297 3.559949 2.575337 1.448553 3.171977 21 C 2.371129 3.487033 3.487162 2.371135 3.138738 22 H 2.997587 3.649252 3.649349 2.997588 3.917989 23 H 3.147921 4.451501 4.451629 3.147923 3.658355 6 7 8 9 10 6 H 0.000000 7 C 4.038758 0.000000 8 H 5.041662 1.101839 0.000000 9 H 4.394616 1.109548 1.767151 0.000000 10 C 3.514962 1.541165 2.191668 2.187884 0.000000 11 H 4.409007 2.191671 2.328995 2.914811 1.101839 12 H 3.659110 2.187884 2.914845 2.307175 1.109550 13 H 2.544733 3.496886 4.196497 4.169014 2.194296 14 H 4.338836 2.194287 2.531301 2.506536 3.496900 15 C 2.817395 2.917854 3.426555 3.882780 2.538809 16 H 3.262503 3.958485 4.364343 4.946888 3.417103 17 C 3.373894 2.538802 2.935241 3.461147 2.917866 18 H 4.158793 3.417093 3.607387 4.300448 3.958497 19 O 3.172021 2.928095 3.925810 2.475398 3.485418 20 O 2.026690 3.485325 4.562112 3.387870 2.928132 21 C 3.138769 3.323961 4.365324 2.793170 3.324029 22 H 3.918003 3.018617 3.929600 2.296891 3.018675 23 H 3.658391 4.400809 5.428170 3.791295 4.400871 11 12 13 14 15 11 H 0.000000 12 H 1.767151 0.000000 13 H 2.531373 2.506516 0.000000 14 H 4.196512 4.169019 4.810222 0.000000 15 C 2.935292 3.461139 2.189749 3.354216 0.000000 16 H 3.607446 4.300448 2.478231 4.313313 1.080244 17 C 3.426618 3.882768 3.354203 2.189745 1.342085 18 H 4.364410 4.946877 4.313305 2.478202 2.155043 19 O 4.562187 3.387967 4.409556 2.878960 4.179687 20 O 3.925879 2.475418 2.879065 4.409431 3.789098 21 C 4.365386 2.793248 4.052416 4.052303 4.553749 22 H 3.929640 2.296979 4.195619 4.195526 4.814699 23 H 5.428229 3.791360 4.911409 4.911301 5.503915 16 17 18 19 20 16 H 0.000000 17 C 2.155043 0.000000 18 H 2.590957 1.080243 0.000000 19 O 5.163573 3.789064 4.544574 0.000000 20 O 4.544654 4.179604 5.163470 2.319003 0.000000 21 C 5.476371 4.553693 5.476283 1.441811 1.441816 22 H 5.782812 4.814657 5.782744 2.081819 2.081819 23 H 6.372809 5.503856 6.372715 2.062398 2.062399 21 22 23 21 C 0.000000 22 H 1.098953 0.000000 23 H 1.099505 1.858105 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): 1.9647295 1.1493990 1.0606824 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8062613737 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101104387622 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024044670 -0.005384661 0.022325259 2 6 0.032357695 0.007772555 -0.017379053 3 6 0.032387485 -0.007787177 -0.017393673 4 6 -0.024062250 0.005402149 0.022335958 5 1 -0.000191930 0.002033823 0.000294965 6 1 -0.000191488 -0.002033047 0.000295948 7 6 0.000602478 0.000158444 -0.003053488 8 1 -0.001529630 -0.000344454 -0.002407200 9 1 -0.000849728 -0.000101315 0.001653503 10 6 0.000604995 -0.000161636 -0.003055684 11 1 -0.001530113 0.000343858 -0.002408408 12 1 -0.000849764 0.000101269 0.001654178 13 1 0.001423051 -0.000424861 -0.000727575 14 1 0.001421471 0.000423996 -0.000726808 15 6 0.003433829 -0.000632995 -0.000357159 16 1 -0.001390246 0.000724572 0.003358445 17 6 0.003430713 0.000630181 -0.000357332 18 1 -0.001390355 -0.000723892 0.003358077 19 8 -0.006304482 0.001244589 -0.002141878 20 8 -0.006302891 -0.001241872 -0.002139581 21 6 -0.006244021 0.000000529 -0.002545615 22 1 -0.000210811 -0.000000095 -0.000166355 23 1 -0.000569339 0.000000041 -0.000416524 ------------------------------------------------------------------- Cartesian Forces: Max 0.032387485 RMS 0.008748453 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002059065 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34989 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420259 -0.777897 -0.827189 2 6 0 -0.878720 -1.298955 0.009158 3 6 0 -0.878941 1.298913 0.008820 4 6 0 0.420172 0.777673 -0.827414 5 1 0 0.461956 -1.271481 -1.811343 6 1 0 0.461786 1.270982 -1.811704 7 6 0 -0.724554 -0.770307 1.453047 8 1 0 -1.508586 -1.166239 2.117916 9 1 0 0.238117 -1.154176 1.847992 10 6 0 -0.724671 0.770705 1.452848 11 1 0 -1.508731 1.166695 2.117648 12 1 0 0.237962 1.154822 1.847649 13 1 0 -0.911466 2.402749 -0.001146 14 1 0 -0.911155 -2.402803 -0.000451 15 6 0 -2.051653 0.670545 -0.706211 16 1 0 -2.758394 1.299848 -1.226033 17 6 0 -2.051531 -0.670943 -0.706044 18 1 0 -2.758161 -1.300503 -1.225705 19 8 0 1.665168 -1.159016 -0.188359 20 8 0 1.665044 1.159082 -0.188710 21 6 0 2.316892 0.000149 0.366384 22 1 0 2.192224 0.000310 1.458304 23 1 0 3.357619 0.000153 0.011277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.630437 0.000000 3 C 2.588430 2.597868 0.000000 4 C 1.555570 2.588312 1.630544 0.000000 5 H 1.101782 2.261060 3.423145 2.273520 0.000000 6 H 2.273521 3.423021 2.261113 1.101776 2.542463 7 C 2.551496 1.545333 2.528102 2.984484 3.509306 8 H 3.541877 2.204814 3.304802 4.021676 4.396952 9 H 2.707647 2.156293 3.263130 3.304993 3.668051 10 C 2.984560 2.528135 1.545322 2.551531 4.029088 11 H 4.021754 3.304857 2.204829 3.541948 5.026458 12 H 3.305056 3.263135 2.156276 2.707657 4.396060 13 H 3.545750 3.701863 1.104360 2.257620 4.320077 14 H 2.257538 1.104366 3.701868 3.545664 2.538633 15 C 2.867571 2.401344 1.510420 2.477112 3.363185 16 H 3.818368 3.436953 2.248823 3.245743 4.162328 17 C 2.477066 1.510430 2.401318 2.867496 2.810684 18 H 3.245656 2.248819 3.436929 3.818279 3.273068 19 O 1.450226 2.555379 3.542991 2.389387 2.023473 20 O 2.389358 3.542857 2.555471 1.450214 3.160379 21 C 2.372170 3.468028 3.468139 2.372182 3.130547 22 H 2.994820 3.635768 3.635853 2.994824 3.911760 23 H 3.152217 4.431056 4.431165 3.152227 3.650186 6 7 8 9 10 6 H 0.000000 7 C 4.029003 0.000000 8 H 5.026363 1.101598 0.000000 9 H 4.395997 1.109086 1.767478 0.000000 10 C 3.509309 1.541012 2.192850 2.188211 0.000000 11 H 4.397000 2.192854 2.332935 2.917300 1.101598 12 H 3.668031 2.188212 2.917328 2.308998 1.109088 13 H 2.538668 3.495411 4.193405 4.170439 2.193754 14 H 4.319989 2.193746 2.524578 2.509310 3.495427 15 C 2.810696 2.915415 3.412388 3.885435 2.536227 16 H 3.273133 3.949623 4.338848 4.944789 3.404765 17 C 3.363081 2.536221 2.918023 3.463972 2.915428 18 H 4.162209 3.404759 3.572011 4.294963 3.949636 19 O 3.160422 2.925078 3.923222 2.486608 3.482630 20 O 2.023477 3.482540 4.560655 3.396385 2.925113 21 C 3.130576 3.320366 4.366075 2.801594 3.320432 22 H 3.911774 3.016864 3.935978 2.302873 3.016921 23 H 3.650222 4.397323 5.429397 3.799643 4.397382 11 12 13 14 15 11 H 0.000000 12 H 1.767477 0.000000 13 H 2.524646 2.509292 0.000000 14 H 4.193419 4.170449 4.805552 0.000000 15 C 2.918066 3.463966 2.190359 3.353253 0.000000 16 H 3.572056 4.294962 2.475456 4.315550 1.079685 17 C 3.412445 3.885427 3.353239 2.190356 1.341488 18 H 4.338911 4.944783 4.315542 2.475429 2.157327 19 O 4.560728 3.396483 4.400029 2.867011 4.174951 20 O 3.923288 2.486632 2.867104 4.399917 3.784218 21 C 4.366137 2.801673 4.041022 4.040920 4.547975 22 H 3.936020 2.302961 4.187433 4.187348 4.810907 23 H 5.429455 3.799708 4.898745 4.898650 5.497676 16 17 18 19 20 16 H 0.000000 17 C 2.157327 0.000000 18 H 2.600351 1.079685 0.000000 19 O 5.166302 3.784186 4.545541 0.000000 20 O 4.545620 4.174872 5.166204 2.318098 0.000000 21 C 5.475723 4.547921 5.475638 1.440884 1.440890 22 H 5.779540 4.810867 5.779475 2.081664 2.081664 23 H 6.373834 5.497620 6.373743 2.061048 2.061049 21 22 23 21 C 0.000000 22 H 1.099014 0.000000 23 H 1.099642 1.857965 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): 1.9725149 1.1555038 1.0646632 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2949363743 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000458 0.000000 0.000264 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) = -0.106191259855 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016784260 -0.002984772 0.016640066 2 6 0.024489631 0.004994419 -0.012795517 3 6 0.024517091 -0.005007710 -0.012809334 4 6 -0.016798481 0.002999611 0.016649985 5 1 -0.000300276 0.001674071 0.000236207 6 1 -0.000300014 -0.001673171 0.000237198 7 6 0.000295230 0.000077303 -0.003143389 8 1 -0.001419009 -0.000209755 -0.002211648 9 1 -0.000858107 -0.000146844 0.001459558 10 6 0.000298217 -0.000080796 -0.003146424 11 1 -0.001419509 0.000209282 -0.002213121 12 1 -0.000858217 0.000146742 0.001460243 13 1 0.001312755 -0.000258586 -0.000650299 14 1 0.001311313 0.000257771 -0.000649591 15 6 0.003801320 -0.000328993 0.000573975 16 1 -0.001092793 0.000562167 0.003029173 17 6 0.003796778 0.000326413 0.000574289 18 1 -0.001093186 -0.000561421 0.003028784 19 8 -0.006143816 0.000866101 -0.001752095 20 8 -0.006142566 -0.000862676 -0.001749506 21 6 -0.005840398 0.000000857 -0.002233934 22 1 -0.000232640 -0.000000104 -0.000152733 23 1 -0.000539065 0.000000091 -0.000381887 ------------------------------------------------------------------- Cartesian Forces: Max 0.024517091 RMS 0.006525726 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003135755 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60745 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409865 -0.779427 -0.816464 2 6 0 -0.862489 -1.296149 0.000879 3 6 0 -0.862690 1.296097 0.000531 4 6 0 0.409769 0.779213 -0.816683 5 1 0 0.459079 -1.257863 -1.810078 6 1 0 0.458910 1.257373 -1.810430 7 6 0 -0.724537 -0.770282 1.450568 8 1 0 -1.521625 -1.167576 2.098867 9 1 0 0.230349 -1.155825 1.860757 10 6 0 -0.724652 0.770677 1.450365 11 1 0 -1.521776 1.168029 2.098585 12 1 0 0.230192 1.156470 1.860421 13 1 0 -0.899910 2.401191 -0.006743 14 1 0 -0.899612 -2.401253 -0.006041 15 6 0 -2.048528 0.670345 -0.705290 16 1 0 -2.767894 1.304706 -1.199994 17 6 0 -2.048410 -0.670746 -0.705123 18 1 0 -2.767666 -1.305355 -1.199669 19 8 0 1.661662 -1.158657 -0.189247 20 8 0 1.661539 1.158725 -0.189597 21 6 0 2.312507 0.000149 0.364783 22 1 0 2.189900 0.000309 1.456969 23 1 0 3.352777 0.000154 0.007930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598104 0.000000 3 C 2.568010 2.592246 0.000000 4 C 1.558640 2.567913 1.598173 0.000000 5 H 1.103899 2.242225 3.398248 2.266924 0.000000 6 H 2.266920 3.398148 2.242254 1.103896 2.515236 7 C 2.535032 1.548278 2.528164 2.971197 3.502926 8 H 3.518590 2.202850 3.302559 4.002588 4.383058 9 H 2.709505 2.161743 3.266052 3.308360 3.679370 10 C 2.971273 2.528197 1.548270 2.535052 4.018294 11 H 4.002665 3.302605 2.202868 3.518640 5.008631 12 H 3.308428 3.266066 2.161730 2.709512 4.399313 13 H 3.533764 3.697537 1.105745 2.236532 4.299715 14 H 2.236479 1.105750 3.697540 3.533693 2.531389 15 C 2.856203 2.402595 1.515242 2.463227 3.350617 16 H 3.819537 3.440511 2.251919 3.243550 4.165611 17 C 2.463194 1.515248 2.402571 2.856129 2.802344 18 H 3.243478 2.251910 3.440489 3.819450 3.284317 19 O 1.450590 2.535032 3.526213 2.390868 2.020678 20 O 2.390833 3.526103 2.535103 1.450583 3.148296 21 C 2.371313 3.448683 3.448772 2.371331 3.122148 22 H 2.990822 3.621890 3.621959 2.990828 3.905425 23 H 3.154061 4.410093 4.410179 3.154079 3.641600 6 7 8 9 10 6 H 0.000000 7 C 4.018213 0.000000 8 H 5.008544 1.101583 0.000000 9 H 4.399248 1.108470 1.768120 0.000000 10 C 3.502924 1.540959 2.193752 2.189031 0.000000 11 H 4.383092 2.193756 2.335605 2.920068 1.101582 12 H 3.679353 2.189032 2.920088 2.312295 1.108471 13 H 2.531403 3.494675 4.190015 4.173416 2.193731 14 H 4.299645 2.193725 2.517837 2.512537 3.494692 15 C 2.802353 2.911371 3.393948 3.887515 2.531711 16 H 3.284378 3.937812 4.306722 4.940837 3.388869 17 C 3.350522 2.531708 2.895981 3.465802 2.911385 18 H 4.165501 3.388869 3.528731 4.286801 3.937829 19 O 3.148340 2.921262 3.920315 2.500237 3.479246 20 O 2.020680 3.479161 4.558649 3.407256 2.921294 21 C 3.122176 3.316041 4.367059 2.812401 3.316102 22 H 3.905437 3.014597 3.943528 2.310743 3.014652 23 H 3.641634 4.393093 5.430968 3.810356 4.393148 11 12 13 14 15 11 H 0.000000 12 H 1.768119 0.000000 13 H 2.517898 2.512521 0.000000 14 H 4.190026 4.173432 4.802445 0.000000 15 C 2.896009 3.465797 2.191602 3.353159 0.000000 16 H 3.528756 4.286798 2.472952 4.318581 1.079182 17 C 3.393996 3.887513 3.353145 2.191599 1.341091 18 H 4.306780 4.940839 4.318573 2.472927 2.159852 19 O 4.558718 3.407354 4.389473 2.852672 4.168579 20 O 3.920376 2.500266 2.852749 4.389377 3.777439 21 C 4.367119 2.812481 4.027736 4.027649 4.540136 22 H 3.943574 2.310831 4.177753 4.177678 4.805058 23 H 5.431025 3.810423 4.883702 4.883623 5.489256 16 17 18 19 20 16 H 0.000000 17 C 2.159853 0.000000 18 H 2.610061 1.079182 0.000000 19 O 5.168243 3.777409 4.545483 0.000000 20 O 4.545557 4.168507 5.168151 2.317381 0.000000 21 C 5.473652 4.540087 5.473573 1.439923 1.439928 22 H 5.774135 4.805021 5.774076 2.081410 2.081411 23 H 6.373661 5.489205 6.373576 2.059513 2.059512 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.099775 1.857955 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): 1.9805866 1.1623137 1.0689681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8278962628 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000579 0.000000 0.000297 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) = -0.109840462253 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009001709 -0.000838949 0.009924344 2 6 0.015751270 0.001941808 -0.007719902 3 6 0.015772199 -0.001951938 -0.007730387 4 6 -0.009009193 0.000849151 0.009930966 5 1 -0.000280319 0.001221707 0.000102188 6 1 -0.000280079 -0.001220845 0.000102961 7 6 -0.000270329 -0.000050892 -0.002883009 8 1 -0.001203535 -0.000041953 -0.001831837 9 1 -0.000828273 -0.000167554 0.001171305 10 6 -0.000267145 0.000047215 -0.002886518 11 1 -0.001203952 0.000041596 -0.001833404 12 1 -0.000828445 0.000167386 0.001171904 13 1 0.001089269 -0.000070007 -0.000514062 14 1 0.001088088 0.000069359 -0.000513487 15 6 0.003754317 -0.000065910 0.001553656 16 1 -0.000744504 0.000332958 0.002504552 17 6 0.003748597 0.000063692 0.001554564 18 1 -0.000745189 -0.000332204 0.002504237 19 8 -0.005399072 0.000352608 -0.001210066 20 8 -0.005398008 -0.000348437 -0.001207222 21 6 -0.005027903 0.000001170 -0.001751664 22 1 -0.000247645 -0.000000089 -0.000126809 23 1 -0.000468440 0.000000126 -0.000312311 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772199 RMS 0.004097105 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005677066 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86466 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402512 -0.779655 -0.807907 2 6 0 -0.846934 -1.295394 -0.006338 3 6 0 -0.847112 1.295331 -0.006697 4 6 0 0.402411 0.779451 -0.808120 5 1 0 0.455705 -1.243262 -1.810461 6 1 0 0.455541 1.242783 -1.810804 7 6 0 -0.725505 -0.770422 1.447057 8 1 0 -1.539370 -1.167181 2.075202 9 1 0 0.218655 -1.158676 1.876791 10 6 0 -0.725616 0.770812 1.446850 11 1 0 -1.539526 1.167629 2.074898 12 1 0 0.218497 1.159318 1.876463 13 1 0 -0.885172 2.401448 -0.013408 14 1 0 -0.884890 -2.401518 -0.012699 15 6 0 -2.043728 0.670299 -0.702346 16 1 0 -2.778441 1.309050 -1.167190 17 6 0 -2.043618 -0.670702 -0.702177 18 1 0 -2.778225 -1.309688 -1.166867 19 8 0 1.656966 -1.158650 -0.190090 20 8 0 1.656844 1.158723 -0.190436 21 6 0 2.306634 0.000151 0.362918 22 1 0 2.185866 0.000308 1.455302 23 1 0 3.346286 0.000156 0.003909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571501 0.000000 3 C 2.551287 2.590725 0.000000 4 C 1.559106 2.551216 1.571534 0.000000 5 H 1.105837 2.225859 3.375700 2.258074 0.000000 6 H 2.258068 3.375631 2.225864 1.105837 2.486045 7 C 2.521383 1.550064 2.528938 2.959752 3.497179 8 H 3.497628 2.197434 3.298104 3.984148 4.368580 9 H 2.717547 2.168028 3.271931 3.316451 3.695832 10 C 2.959823 2.528968 1.550058 2.521391 4.007754 11 H 3.984218 3.298137 2.197449 3.497656 4.988923 12 H 3.316522 3.271955 2.168020 2.717555 4.407048 13 H 3.522609 3.697046 1.106792 2.218177 4.279166 14 H 2.218152 1.106794 3.697047 3.522557 2.524025 15 C 2.845628 2.404307 1.518710 2.450857 3.337184 16 H 3.822334 3.444042 2.253212 3.244569 4.169868 17 C 2.450837 1.518712 2.404288 2.845563 2.793337 18 H 3.244515 2.253202 3.444026 3.822258 3.298019 19 O 1.448790 2.514355 3.510850 2.390002 2.018859 20 O 2.389964 3.510767 2.514403 1.448786 3.136359 21 C 2.367406 3.429253 3.429318 2.367426 3.113775 22 H 2.985098 3.607368 3.607420 2.985105 3.899376 23 H 3.151659 4.388809 4.388870 3.151680 3.632284 6 7 8 9 10 6 H 0.000000 7 C 4.007684 0.000000 8 H 4.988852 1.101979 0.000000 9 H 4.406980 1.107633 1.769206 0.000000 10 C 3.497171 1.541235 2.193818 2.190758 0.000000 11 H 4.368595 2.193822 2.334810 2.922694 1.101979 12 H 3.695821 2.190760 2.922703 2.317994 1.107634 13 H 2.524015 3.495599 4.186332 4.179206 2.194717 14 H 4.279120 2.194714 2.512223 2.516474 3.495617 15 C 2.793343 2.904018 3.368306 3.887862 2.523205 16 H 3.298071 3.920847 4.263816 4.933363 3.367046 17 C 3.337106 2.523207 2.866111 3.465122 2.904033 18 H 4.169773 3.367056 3.473627 4.274102 3.920868 19 O 3.136402 2.916701 3.917676 2.518082 3.475500 20 O 2.018858 3.475425 4.556175 3.422302 2.916728 21 C 3.113800 3.311044 4.368790 2.827428 3.311098 22 H 3.899387 3.011673 3.952807 2.321812 3.011722 23 H 3.632315 4.388160 5.433467 3.825265 4.388208 11 12 13 14 15 11 H 0.000000 12 H 1.769206 0.000000 13 H 2.512271 2.516462 0.000000 14 H 4.186338 4.179229 4.802966 0.000000 15 C 2.866119 3.465119 2.194029 3.354785 0.000000 16 H 3.473621 4.274094 2.471642 4.322812 1.078836 17 C 3.368340 3.887868 3.354773 2.194028 1.341001 18 H 4.263861 4.933375 4.322805 2.471622 2.162317 19 O 4.556239 3.422399 4.378126 2.834999 4.159639 20 O 3.917729 2.518118 2.835058 4.378050 3.767604 21 C 4.368848 2.827509 4.011917 4.011849 4.528745 22 H 3.952857 2.321900 4.165795 4.165734 4.795184 23 H 5.433521 3.825334 4.865361 4.865302 5.477237 16 17 18 19 20 16 H 0.000000 17 C 2.162318 0.000000 18 H 2.618738 1.078836 0.000000 19 O 5.168860 3.767579 4.543988 0.000000 20 O 4.544051 4.159579 5.168782 2.317374 0.000000 21 C 5.469227 4.528705 5.469161 1.438995 1.438999 22 H 5.764947 4.795154 5.764899 2.080921 2.080924 23 H 6.371574 5.477195 6.371502 2.057734 2.057732 21 22 23 21 C 0.000000 22 H 1.099039 0.000000 23 H 1.099892 1.858256 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): 1.9882802 1.1700276 1.0735623 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3876305106 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000777 0.000000 0.000348 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) = -0.112020608769 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002287390 0.000383137 0.003042716 2 6 0.007479735 -0.000613662 -0.003131640 3 6 0.007490898 0.000608242 -0.003136953 4 6 -0.002286806 -0.000378931 0.003044215 5 1 -0.000132187 0.000653361 -0.000055848 6 1 -0.000131800 -0.000652858 -0.000055553 7 6 -0.001081664 -0.000201786 -0.002093560 8 1 -0.000827082 0.000121780 -0.001223188 9 1 -0.000730453 -0.000130923 0.000757868 10 6 -0.001078946 0.000198259 -0.002096644 11 1 -0.000827230 -0.000122081 -0.001224455 12 1 -0.000730652 0.000130673 0.000758221 13 1 0.000731943 0.000083617 -0.000313102 14 1 0.000731199 -0.000083979 -0.000312776 15 6 0.002981618 0.000139072 0.002441915 16 1 -0.000339900 0.000034572 0.001712344 17 6 0.002975754 -0.000140578 0.002443485 18 1 -0.000340753 -0.000033950 0.001712274 19 8 -0.003725518 -0.000251352 -0.000498487 20 8 -0.003724355 0.000256025 -0.000495599 21 6 -0.003576028 0.000001289 -0.001014438 22 1 -0.000239918 -0.000000038 -0.000079804 23 1 -0.000330466 0.000000113 -0.000180990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007490898 RMS 0.001940997 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 = 0.000004005 at pt 33 Maximum DWI gradient std dev = 0.012349869 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12013 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401010 -0.778904 -0.806411 2 6 0 -0.833663 -1.298295 -0.011461 3 6 0 -0.833820 1.298223 -0.011831 4 6 0 0.400916 0.778706 -0.806624 5 1 0 0.454698 -1.232055 -1.814941 6 1 0 0.454549 1.231582 -1.815281 7 6 0 -0.729592 -0.770928 1.442636 8 1 0 -1.562583 -1.163636 2.049320 9 1 0 0.201125 -1.162377 1.895529 10 6 0 -0.729697 0.771309 1.442422 11 1 0 -1.562744 1.164077 2.048989 12 1 0 0.200965 1.163011 1.895208 13 1 0 -0.867795 2.404846 -0.020269 14 1 0 -0.867529 -2.404925 -0.019554 15 6 0 -2.037252 0.670482 -0.694556 16 1 0 -2.788886 1.310250 -1.129618 17 6 0 -2.037156 -0.670887 -0.694382 18 1 0 -2.788695 -1.310873 -1.129289 19 8 0 1.651725 -1.159612 -0.190420 20 8 0 1.651605 1.159695 -0.190761 21 6 0 2.299376 0.000154 0.361464 22 1 0 2.178526 0.000308 1.453807 23 1 0 3.338670 0.000159 0.001243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557604 0.000000 3 C 2.543741 2.596518 0.000000 4 C 1.557610 2.543698 1.557616 0.000000 5 H 1.106960 2.217385 3.363598 2.250057 0.000000 6 H 2.250053 3.363560 2.217380 1.106961 2.463638 7 C 2.517248 1.550273 2.531348 2.956110 3.496711 8 H 3.486963 2.190040 3.292443 3.972963 4.359657 9 H 2.736327 2.173907 3.280805 3.333069 3.719777 10 C 2.956164 2.531372 1.550268 2.517250 4.003332 11 H 3.973010 3.292460 2.190046 3.486975 4.974080 12 H 3.333136 3.280835 2.173905 2.736342 4.423339 13 H 3.516269 3.703309 1.107176 2.207332 4.265780 14 H 2.207324 1.107177 3.703309 3.516239 2.519389 15 C 2.838723 2.406518 1.519348 2.443140 3.329373 16 H 3.826808 3.446401 2.252082 3.249877 4.177777 17 C 2.443128 1.519348 2.406509 2.838682 2.789247 18 H 3.249840 2.252077 3.446394 3.826757 3.316011 19 O 1.445223 2.495679 3.500112 2.387741 2.019205 20 O 2.387714 3.500060 2.495706 1.445221 3.129060 21 C 2.361071 3.411888 3.411928 2.361085 3.107719 22 H 2.979147 3.592585 3.592618 2.979153 3.895512 23 H 3.144692 4.369726 4.369762 3.144707 3.624109 6 7 8 9 10 6 H 0.000000 7 C 4.003282 0.000000 8 H 4.974036 1.102796 0.000000 9 H 4.423277 1.106606 1.770400 0.000000 10 C 3.496701 1.542237 2.192267 2.193370 0.000000 11 H 4.359658 2.192271 2.327713 2.923554 1.102796 12 H 3.719777 2.193373 2.923549 2.325388 1.106607 13 H 2.519367 3.499247 4.183298 4.187833 2.197038 14 H 4.265760 2.197037 2.510804 2.520613 3.499261 15 C 2.789253 2.890540 3.334389 3.883071 2.507297 16 H 3.316051 3.897241 4.210650 4.919915 3.338578 17 C 3.329324 2.507305 2.827706 3.458193 2.890555 18 H 4.177715 3.338599 3.410071 4.255655 3.897262 19 O 3.129092 2.913524 3.917681 2.540755 3.473586 20 O 2.019202 3.473528 4.554869 3.442167 2.913543 21 C 3.107736 3.307287 4.372412 2.847366 3.307330 22 H 3.895520 3.008668 3.962991 2.336037 3.008709 23 H 3.624130 4.384398 5.437952 3.844997 4.384436 11 12 13 14 15 11 H 0.000000 12 H 1.770401 0.000000 13 H 2.510834 2.520606 0.000000 14 H 4.183296 4.187859 4.809770 0.000000 15 C 2.827691 3.458190 2.197797 3.358869 0.000000 16 H 3.410035 4.255639 2.473739 4.327398 1.078674 17 C 3.334403 3.883085 3.358863 2.197796 1.341368 18 H 4.210675 4.919935 4.327395 2.473730 2.163198 19 O 4.554920 3.442257 4.368328 2.815429 4.148728 20 O 3.917722 2.540794 2.815466 4.368279 3.755104 21 C 4.372462 2.847443 3.994901 3.994855 4.513409 22 H 3.963042 2.336121 4.151478 4.151432 4.778847 23 H 5.437999 3.845065 4.845341 4.845304 5.462051 16 17 18 19 20 16 H 0.000000 17 C 2.163199 0.000000 18 H 2.621123 1.078674 0.000000 19 O 5.167334 3.755087 4.541111 0.000000 20 O 4.541154 4.148690 5.167283 2.319307 0.000000 21 C 5.461693 4.513382 5.461649 1.438432 1.438434 22 H 5.750236 4.778828 5.750206 2.080005 2.080007 23 H 6.367270 5.462024 6.367222 2.056110 2.056107 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.099951 1.858999 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): 1.9929304 1.1775543 1.0774599 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8280837085 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 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) = -0.113073003129 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412711 0.000180317 -0.000909718 2 6 0.002625696 -0.001047903 -0.000904717 3 6 0.002629811 0.001046013 -0.000906692 4 6 0.000415678 -0.000179851 -0.000910968 5 1 0.000031531 0.000139458 -0.000114639 6 1 0.000031949 -0.000139458 -0.000114717 7 6 -0.001479924 -0.000223066 -0.000923766 8 1 -0.000350028 0.000134088 -0.000571317 9 1 -0.000518595 -0.000021251 0.000306405 10 6 -0.001478312 0.000220321 -0.000925397 11 1 -0.000349852 -0.000134355 -0.000571886 12 1 -0.000518714 0.000020950 0.000306432 13 1 0.000340182 0.000082161 -0.000120038 14 1 0.000339885 -0.000082288 -0.000119975 15 6 0.001354698 0.000174207 0.002463378 16 1 -0.000022616 -0.000148398 0.000819280 17 6 0.001350732 -0.000174648 0.002465372 18 1 -0.000023204 0.000148814 0.000819597 19 8 -0.001388563 -0.000457998 0.000028449 20 8 -0.001387466 0.000461867 0.000030692 21 6 -0.001692864 0.000000963 -0.000131398 22 1 -0.000184051 0.000000010 -0.000015007 23 1 -0.000138683 0.000000045 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629811 RMS 0.000871142 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 = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025696870 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37150 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404039 -0.778688 -0.812933 2 6 0 -0.823324 -1.301824 -0.015585 3 6 0 -0.823466 1.301744 -0.015963 4 6 0 0.403957 0.778491 -0.813153 5 1 0 0.458683 -1.229685 -1.822435 6 1 0 0.458556 1.229208 -1.822783 7 6 0 -0.737169 -0.771533 1.438704 8 1 0 -1.585092 -1.160448 2.027924 9 1 0 0.181858 -1.164337 1.911503 10 6 0 -0.737266 0.771899 1.438482 11 1 0 -1.585247 1.160879 2.027577 12 1 0 0.181705 1.164955 1.911180 13 1 0 -0.852004 2.408477 -0.026162 14 1 0 -0.851751 -2.408564 -0.025447 15 6 0 -2.033053 0.670719 -0.681989 16 1 0 -2.797828 1.308528 -1.096015 17 6 0 -2.032974 -0.671123 -0.681802 18 1 0 -2.797671 -1.309137 -1.095658 19 8 0 1.649142 -1.160804 -0.190617 20 8 0 1.649026 1.160899 -0.190950 21 6 0 2.292887 0.000159 0.362965 22 1 0 2.166514 0.000309 1.454711 23 1 0 3.333659 0.000162 0.007017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554303 0.000000 3 C 2.543644 2.603567 0.000000 4 C 1.557178 2.543628 1.554307 0.000000 5 H 1.107014 2.216631 3.363834 2.248203 0.000000 6 H 2.248202 3.363823 2.216628 1.107014 2.458893 7 C 2.524337 1.550350 2.534163 2.962364 3.503568 8 H 3.488962 2.185453 3.289367 3.973351 4.359710 9 H 2.760551 2.177834 3.287454 3.353752 3.744755 10 C 2.962392 2.534175 1.550347 2.524340 4.008767 11 H 3.973370 3.289367 2.185454 3.488967 4.971422 12 H 3.353800 3.287477 2.177834 2.760569 4.444199 13 H 3.514921 3.710427 1.107149 2.203099 4.263886 14 H 2.203098 1.107149 3.710427 3.514911 2.517172 15 C 2.838546 2.407999 1.518184 2.442915 3.334801 16 H 3.832565 3.446727 2.250481 3.257664 4.192263 17 C 2.442908 1.518184 2.407998 2.838532 2.796675 18 H 3.257646 2.250479 3.446727 3.832547 3.337418 19 O 1.443458 2.482663 3.494057 2.387237 2.021081 20 O 2.387227 3.494034 2.482674 1.443458 3.129466 21 C 2.357347 3.398416 3.398436 2.357353 3.106895 22 H 2.975797 3.577213 3.577233 2.975800 3.894774 23 H 3.140318 4.356166 4.356183 3.140323 3.622831 6 7 8 9 10 6 H 0.000000 7 C 4.008743 0.000000 8 H 4.971408 1.103362 0.000000 9 H 4.444154 1.105642 1.770785 0.000000 10 C 3.503566 1.543433 2.190940 2.194891 0.000000 11 H 4.359710 2.190941 2.321327 2.922800 1.103362 12 H 3.744764 2.194892 2.922790 2.329292 1.105642 13 H 2.517159 3.503068 4.182573 4.193855 2.199258 14 H 4.263883 2.199258 2.512352 2.523534 3.503076 15 C 2.796683 2.873455 3.301131 3.872913 2.487106 16 H 3.337442 3.872695 4.162399 4.902932 3.310220 17 C 3.334789 2.487114 2.789741 3.445863 2.873461 18 H 4.192245 3.310238 3.353986 4.235750 3.872705 19 O 3.129475 2.915596 3.922014 2.563561 3.476241 20 O 2.021080 3.476204 4.557584 3.461158 2.915606 21 C 3.106900 3.306655 4.376965 2.865391 3.306683 22 H 3.894776 3.004559 3.968688 2.346043 3.004589 23 H 3.622836 4.383706 5.442903 3.862249 4.383731 11 12 13 14 15 11 H 0.000000 12 H 1.770786 0.000000 13 H 2.512368 2.523529 0.000000 14 H 4.182564 4.193876 4.817041 0.000000 15 C 2.789719 3.445859 2.201088 3.362811 0.000000 16 H 3.353949 4.235735 2.478045 4.330138 1.078470 17 C 3.301125 3.872925 3.362811 2.201088 1.341842 18 H 4.162397 4.902947 4.330139 2.478043 2.162312 19 O 4.557616 3.461225 4.361484 2.799759 4.141797 20 O 3.922038 2.563591 2.799777 4.361461 3.746878 21 C 4.377000 2.865452 3.980170 3.980146 4.500593 22 H 3.968729 2.346110 4.135663 4.135633 4.759338 23 H 5.442936 3.862304 4.829167 4.829147 5.452152 16 17 18 19 20 16 H 0.000000 17 C 2.162311 0.000000 18 H 2.617664 1.078471 0.000000 19 O 5.166516 3.746869 4.540402 0.000000 20 O 4.540423 4.141783 5.166497 2.321703 0.000000 21 C 5.454890 4.500582 5.454872 1.438296 1.438297 22 H 5.732568 4.759329 5.732554 2.079174 2.079174 23 H 6.365817 5.452141 6.365796 2.055358 2.055357 21 22 23 21 C 0.000000 22 H 1.099036 0.000000 23 H 1.099956 1.859582 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): 1.9944486 1.1819392 1.0791184 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0029611952 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000896 0.000000 0.000422 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) = -0.113524819385 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354905 0.000022251 -0.000710000 2 6 0.000745204 -0.000187753 -0.000372232 3 6 0.000746408 0.000187117 -0.000372907 4 6 0.000355923 -0.000022252 -0.000710628 5 1 0.000043243 -0.000001844 -0.000051967 6 1 0.000043405 0.000001796 -0.000052015 7 6 -0.000684826 -0.000097060 -0.000244570 8 1 -0.000056668 0.000044304 -0.000201035 9 1 -0.000236351 0.000021177 0.000056409 10 6 -0.000683956 0.000095670 -0.000245227 11 1 -0.000056505 -0.000044395 -0.000201145 12 1 -0.000236292 -0.000021365 0.000056330 13 1 0.000099998 0.000001132 -0.000040164 14 1 0.000099904 -0.000001162 -0.000040190 15 6 0.000068702 0.000079242 0.001134098 16 1 0.000024547 -0.000079747 0.000305082 17 6 0.000067207 -0.000079183 0.001135489 18 1 0.000024466 0.000080060 0.000305452 19 8 -0.000012098 -0.000057343 -0.000136181 20 8 -0.000011893 0.000058849 -0.000135283 21 6 -0.000543324 0.000000466 0.000397194 22 1 -0.000125405 0.000000008 0.000017254 23 1 -0.000026592 0.000000033 0.000106235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135489 RMS 0.000326675 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038450666 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62526 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407311 -0.778572 -0.819109 2 6 0 -0.817404 -1.302470 -0.019230 3 6 0 -0.817536 1.302385 -0.019614 4 6 0 0.407235 0.778374 -0.819334 5 1 0 0.462316 -1.230432 -1.828094 6 1 0 0.462201 1.229948 -1.828450 7 6 0 -0.741257 -0.771847 1.435805 8 1 0 -1.596562 -1.159404 2.015548 9 1 0 0.171093 -1.165545 1.919073 10 6 0 -0.741341 0.772199 1.435578 11 1 0 -1.596691 1.159834 2.015201 12 1 0 0.170963 1.166138 1.918735 13 1 0 -0.842990 2.409164 -0.031279 14 1 0 -0.842746 -2.409255 -0.030568 15 6 0 -2.034307 0.670811 -0.670987 16 1 0 -2.807626 1.308027 -1.069364 17 6 0 -2.034239 -0.671212 -0.670789 18 1 0 -2.807495 -1.308624 -1.068977 19 8 0 1.652443 -1.159866 -0.196051 20 8 0 1.652326 1.159970 -0.196379 21 6 0 2.282857 0.000165 0.375138 22 1 0 2.129681 0.000311 1.463775 23 1 0 3.332005 0.000171 0.044251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553771 0.000000 3 C 2.543585 2.604855 0.000000 4 C 1.556946 2.543584 1.553771 0.000000 5 H 1.106912 2.216949 3.365083 2.248540 0.000000 6 H 2.248540 3.365087 2.216949 1.106912 2.460380 7 C 2.530591 1.550640 2.535054 2.967806 3.508836 8 H 3.492252 2.183546 3.287730 3.975769 4.360919 9 H 2.775462 2.180113 3.290375 3.366520 3.759027 10 C 2.967811 2.535055 1.550640 2.530591 4.013836 11 H 3.975771 3.287725 2.183546 3.492252 4.972304 12 H 3.366534 3.290381 2.180113 2.775466 4.457260 13 H 3.513629 3.711742 1.107133 2.200811 4.263687 14 H 2.200811 1.107133 3.711742 3.513628 2.514739 15 C 2.843263 2.408210 1.517795 2.448408 3.344660 16 H 3.840878 3.446514 2.249993 3.267779 4.208559 17 C 2.448406 1.517795 2.408210 2.843265 2.808002 18 H 3.267777 2.249993 3.446515 3.840881 3.357683 19 O 1.443586 2.480271 3.492078 2.386588 2.021125 20 O 2.386588 3.492071 2.480272 1.443586 3.129320 21 C 2.355914 3.385853 3.385860 2.355915 3.111747 22 H 2.963913 3.547091 3.547101 2.963915 3.889889 23 H 3.147326 4.349540 4.349544 3.147326 3.640765 6 7 8 9 10 6 H 0.000000 7 C 4.013833 0.000000 8 H 4.972306 1.103562 0.000000 9 H 4.457247 1.104956 1.770296 0.000000 10 C 3.508835 1.544046 2.190630 2.195713 0.000000 11 H 4.360918 2.190630 2.319238 2.922616 1.103562 12 H 3.759028 2.195712 2.922612 2.331683 1.104956 13 H 2.514736 3.504499 4.182350 4.196520 2.200377 14 H 4.263691 2.200376 2.513356 2.525031 3.504500 15 C 2.808007 2.862134 3.280057 3.865798 2.473794 16 H 3.357690 3.856375 4.131776 4.891020 3.291106 17 C 3.344668 2.473796 2.765194 3.437329 2.862132 18 H 4.208570 3.291109 3.317065 4.221480 3.856373 19 O 3.129315 2.922895 3.930293 2.582282 3.482139 20 O 2.021126 3.482123 4.563704 3.475228 2.922891 21 C 3.111744 3.296405 4.368688 2.863942 3.296414 22 H 3.889889 2.973095 3.941355 2.324346 2.973108 23 H 3.640760 4.373088 5.433359 3.855543 4.373095 11 12 13 14 15 11 H 0.000000 12 H 1.770296 0.000000 13 H 2.513359 2.525029 0.000000 14 H 4.182344 4.196526 4.818419 0.000000 15 C 2.765187 3.437328 2.202347 3.364039 0.000000 16 H 3.317057 4.221477 2.479903 4.331055 1.078319 17 C 3.280048 3.865799 3.364039 2.202347 1.342022 18 H 4.131765 4.891021 4.331056 2.479903 2.162031 19 O 4.563718 3.475255 4.358017 2.795411 4.143557 20 O 3.930293 2.582283 2.795415 4.358010 3.749105 21 C 4.368700 2.863963 3.967288 3.967278 4.492443 22 H 3.941372 2.324374 4.107862 4.107845 4.727110 23 H 5.433370 3.855562 4.820740 4.820734 5.455146 16 17 18 19 20 16 H 0.000000 17 C 2.162030 0.000000 18 H 2.616651 1.078320 0.000000 19 O 5.171595 3.749104 4.546996 0.000000 20 O 4.546999 4.143556 5.171594 2.319837 0.000000 21 C 5.450698 4.492441 5.450695 1.438524 1.438524 22 H 5.701221 4.727106 5.701214 2.080574 2.080574 23 H 6.375398 5.455145 6.375396 2.055324 2.055325 21 22 23 21 C 0.000000 22 H 1.099361 0.000000 23 H 1.100089 1.860277 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): 1.9962093 1.1828998 1.0794529 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0508151341 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645302629 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020086 -0.000000992 -0.000068652 2 6 0.000008859 0.000009700 -0.000025342 3 6 0.000008921 -0.000009774 -0.000025334 4 6 0.000020101 0.000000941 -0.000068705 5 1 -0.000001846 0.000000044 -0.000005442 6 1 -0.000001847 -0.000000047 -0.000005447 7 6 0.000041188 -0.000018328 0.000010855 8 1 0.000028453 0.000008576 -0.000017621 9 1 -0.000028603 0.000006670 -0.000010593 10 6 0.000041384 0.000018195 0.000010801 11 1 0.000028433 -0.000008542 -0.000017568 12 1 -0.000028495 -0.000006673 -0.000010578 13 1 0.000000249 -0.000007600 -0.000000912 14 1 0.000000239 0.000007610 -0.000000923 15 6 -0.000037307 0.000035467 0.000074805 16 1 0.000053322 -0.000035332 0.000051002 17 6 -0.000037384 -0.000035542 0.000074788 18 1 0.000053451 0.000035476 0.000051075 19 8 0.000184873 0.000140702 -0.000151463 20 8 0.000184849 -0.000140591 -0.000151494 21 6 -0.000287101 0.000000053 0.000319542 22 1 -0.000069784 -0.000000023 -0.000162507 23 1 -0.000182040 0.000000012 0.000129713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319542 RMS 0.000082549 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136561498 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22595 NET REACTION COORDINATE UP TO THIS POINT = 4.85121 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407268 -0.778832 -0.822329 2 6 0 -0.815528 -1.302414 -0.019324 3 6 0 -0.815658 1.302328 -0.019705 4 6 0 0.407191 0.778632 -0.822556 5 1 0 0.460286 -1.231196 -1.831098 6 1 0 0.460166 1.230708 -1.831457 7 6 0 -0.737913 -0.771898 1.435731 8 1 0 -1.593351 -1.159031 2.015638 9 1 0 0.173649 -1.166523 1.919322 10 6 0 -0.737991 0.772246 1.435504 11 1 0 -1.593468 1.159463 2.015298 12 1 0 0.173532 1.167104 1.918981 13 1 0 -0.841081 2.409111 -0.031328 14 1 0 -0.840840 -2.409204 -0.030622 15 6 0 -2.034289 0.670821 -0.667578 16 1 0 -2.808761 1.308037 -1.063319 17 6 0 -2.034222 -0.671219 -0.667382 18 1 0 -2.808630 -1.308629 -1.062935 19 8 0 1.655993 -1.157847 -0.204624 20 8 0 1.655877 1.157951 -0.204959 21 6 0 2.267148 0.000169 0.391999 22 1 0 2.076126 0.000316 1.475010 23 1 0 3.327043 0.000179 0.097311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553765 0.000000 3 C 2.543812 2.604743 0.000000 4 C 1.557464 2.543812 1.553765 0.000000 5 H 1.106824 2.217048 3.365698 2.249308 0.000000 6 H 2.249308 3.365699 2.217048 1.106824 2.461904 7 C 2.531861 1.550695 2.535104 2.969051 3.509816 8 H 3.493005 2.183263 3.287205 3.976437 4.361194 9 H 2.778765 2.180662 3.291471 3.369877 3.761914 10 C 2.969052 2.535104 1.550695 2.531861 4.015014 11 H 3.976438 3.287205 2.183263 3.493005 4.972717 12 H 3.369878 3.291472 2.180662 2.778764 4.460624 13 H 3.513836 3.711633 1.107136 2.200611 4.264337 14 H 2.200611 1.107136 3.711633 3.513836 2.514428 15 C 2.843702 2.408168 1.517762 2.448768 3.345796 16 H 3.841346 3.446355 2.249805 3.268116 4.209972 17 C 2.448767 1.517762 2.408168 2.843703 2.808982 18 H 3.268116 2.249805 3.446355 3.841347 3.358852 19 O 1.443789 2.482670 3.492236 2.385644 2.020028 20 O 2.385644 3.492235 2.482670 1.443789 3.127586 21 C 2.353846 3.371765 3.371767 2.353846 3.118200 22 H 2.944473 3.505966 3.505969 2.944474 3.880452 23 H 3.158747 4.344104 4.344105 3.158746 3.667879 6 7 8 9 10 6 H 0.000000 7 C 4.015014 0.000000 8 H 4.972718 1.103603 0.000000 9 H 4.460623 1.104779 1.769639 0.000000 10 C 3.509815 1.544144 2.190440 2.196359 0.000000 11 H 4.361194 2.190440 2.318494 2.922692 1.103603 12 H 3.761913 2.196359 2.922691 2.333628 1.104779 13 H 2.514427 3.504529 4.181820 4.197604 2.200353 14 H 4.264338 2.200353 2.513241 2.525020 3.504529 15 C 2.808984 2.861107 3.277565 3.865602 2.472576 16 H 3.358854 3.854840 4.128392 4.890232 3.289267 17 C 3.345799 2.472576 2.762412 3.436722 2.861107 18 H 4.209975 3.289268 3.313140 4.219958 3.854840 19 O 3.127584 2.927543 3.935455 2.590090 3.485174 20 O 2.020028 3.485170 4.566940 3.480338 2.927540 21 C 3.118199 3.273508 4.345504 2.841940 3.273510 22 H 3.880452 2.918334 3.886055 2.275597 2.918336 23 H 3.667878 4.348717 5.406849 3.824240 4.348718 11 12 13 14 15 11 H 0.000000 12 H 1.769639 0.000000 13 H 2.513242 2.525020 0.000000 14 H 4.181820 4.197604 4.818315 0.000000 15 C 2.762412 3.436722 2.202320 3.364014 0.000000 16 H 3.313140 4.219958 2.479745 4.330942 1.078176 17 C 3.277565 3.865602 3.364014 2.202320 1.342041 18 H 4.128392 4.890232 4.330942 2.479745 2.161975 19 O 4.566944 3.480343 4.357592 2.798276 4.144458 20 O 3.935453 2.590087 2.798277 4.357589 3.750818 21 C 4.345506 2.841943 3.955161 3.955158 4.480495 22 H 3.886058 2.275603 4.072032 4.072026 4.683563 23 H 5.406851 3.824242 4.815886 4.815884 5.456985 16 17 18 19 20 16 H 0.000000 17 C 2.161975 0.000000 18 H 2.616666 1.078176 0.000000 19 O 5.172231 3.750818 4.548879 0.000000 20 O 4.548879 4.144458 5.172231 2.315798 0.000000 21 C 5.439975 4.480495 5.439974 1.438913 1.438913 22 H 5.658212 4.683562 5.658210 2.083032 2.083032 23 H 6.380097 5.456985 6.380097 2.055382 2.055382 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100099 1.860873 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): 1.9947700 1.1846637 1.0819705 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1600126210 Hartrees. Integral buffers will 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\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_exo_pm6.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670895931 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029193 -0.000007862 -0.000013250 2 6 0.000006800 0.000000087 -0.000002013 3 6 0.000006812 -0.000000091 -0.000002001 4 6 0.000029201 0.000007872 -0.000013262 5 1 -0.000003528 0.000003699 0.000000009 6 1 -0.000003534 -0.000003705 0.000000011 7 6 -0.000005156 -0.000003588 0.000000291 8 1 0.000000729 0.000000228 0.000000015 9 1 0.000005808 -0.000000146 0.000001658 10 6 -0.000005157 0.000003563 0.000000293 11 1 0.000000727 -0.000000229 0.000000016 12 1 0.000005818 0.000000145 0.000001664 13 1 0.000000005 -0.000000547 -0.000000002 14 1 0.000000002 0.000000547 -0.000000002 15 6 0.000001122 0.000001245 0.000009299 16 1 0.000002109 -0.000001217 0.000002388 17 6 0.000001103 -0.000001230 0.000009320 18 1 0.000002105 0.000001219 0.000002385 19 8 0.000131913 0.000210488 0.000148570 20 8 0.000131963 -0.000210491 0.000148626 21 6 -0.000005884 0.000000048 -0.000018735 22 1 0.000034263 -0.000000034 -0.000361812 23 1 -0.000366415 0.000000000 0.000086532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366415 RMS 0.000080262 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 = 0.000000664 at pt 33 Maximum DWI gradient std dev = 0.549834101 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25310 NET REACTION COORDINATE UP TO THIS POINT = 5.10431 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10431 2 -0.10821 -4.85121 3 -0.10809 -4.62526 4 -0.10763 -4.37150 5 -0.10658 -4.12013 6 -0.10441 -3.86466 7 -0.10076 -3.60745 8 -0.09567 -3.34989 9 -0.08933 -3.09224 10 -0.08196 -2.83456 11 -0.07377 -2.57686 12 -0.06499 -2.31917 13 -0.05580 -2.06147 14 -0.04640 -1.80378 15 -0.03700 -1.54610 16 -0.02781 -1.28843 17 -0.01915 -1.03075 18 -0.01141 -0.77308 19 -0.00521 -0.51541 20 -0.00127 -0.25773 21 0.00000 0.00000 22 -0.00101 0.25763 23 -0.00345 0.51523 24 -0.00663 0.77284 25 -0.01011 1.03047 26 -0.01364 1.28811 27 -0.01710 1.54577 28 -0.02039 1.80343 29 -0.02350 2.06111 30 -0.02639 2.31880 31 -0.02906 2.57650 32 -0.03152 2.83420 33 -0.03376 3.09190 34 -0.03581 3.34961 35 -0.03766 3.60731 36 -0.03933 3.86501 37 -0.04084 4.12271 38 -0.04220 4.38041 39 -0.04341 4.63810 40 -0.04450 4.89579 41 -0.04547 5.15347 42 -0.04633 5.41115 43 -0.04710 5.66882 44 -0.04778 5.92650 45 -0.04839 6.18417 46 -0.04893 6.44184 47 -0.04941 6.69951 48 -0.04983 6.95718 49 -0.05020 7.21486 50 -0.05053 7.47253 51 -0.05083 7.73020 52 -0.05109 7.98787 53 -0.05132 8.24554 54 -0.05152 8.50319 55 -0.05171 8.76083 56 -0.05187 9.01847 57 -0.05201 9.27611 58 -0.05215 9.53374 59 -0.05227 9.79138 60 -0.05238 10.04904 61 -0.05248 10.30670 62 -0.05257 10.56438 63 -0.05266 10.82208 64 -0.05273 11.07978 65 -0.05281 11.33750 66 -0.05287 11.59523 67 -0.05293 11.85296 68 -0.05299 12.11069 69 -0.05304 12.36841 70 -0.05308 12.62613 71 -0.05312 12.88384 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407268 -0.778832 -0.822329 2 6 0 -0.815528 -1.302414 -0.019324 3 6 0 -0.815658 1.302328 -0.019705 4 6 0 0.407191 0.778632 -0.822556 5 1 0 0.460286 -1.231196 -1.831098 6 1 0 0.460166 1.230708 -1.831457 7 6 0 -0.737913 -0.771898 1.435731 8 1 0 -1.593351 -1.159031 2.015638 9 1 0 0.173649 -1.166523 1.919322 10 6 0 -0.737991 0.772246 1.435504 11 1 0 -1.593468 1.159463 2.015298 12 1 0 0.173532 1.167104 1.918981 13 1 0 -0.841081 2.409111 -0.031328 14 1 0 -0.840840 -2.409204 -0.030622 15 6 0 -2.034289 0.670821 -0.667578 16 1 0 -2.808761 1.308037 -1.063319 17 6 0 -2.034222 -0.671219 -0.667382 18 1 0 -2.808630 -1.308629 -1.062935 19 8 0 1.655993 -1.157847 -0.204624 20 8 0 1.655877 1.157951 -0.204959 21 6 0 2.267148 0.000169 0.391999 22 1 0 2.076126 0.000316 1.475010 23 1 0 3.327043 0.000179 0.097311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553765 0.000000 3 C 2.543812 2.604743 0.000000 4 C 1.557464 2.543812 1.553765 0.000000 5 H 1.106824 2.217048 3.365698 2.249308 0.000000 6 H 2.249308 3.365699 2.217048 1.106824 2.461904 7 C 2.531861 1.550695 2.535104 2.969051 3.509816 8 H 3.493005 2.183263 3.287205 3.976437 4.361194 9 H 2.778765 2.180662 3.291471 3.369877 3.761914 10 C 2.969052 2.535104 1.550695 2.531861 4.015014 11 H 3.976438 3.287205 2.183263 3.493005 4.972717 12 H 3.369878 3.291472 2.180662 2.778764 4.460624 13 H 3.513836 3.711633 1.107136 2.200611 4.264337 14 H 2.200611 1.107136 3.711633 3.513836 2.514428 15 C 2.843702 2.408168 1.517762 2.448768 3.345796 16 H 3.841346 3.446355 2.249805 3.268116 4.209972 17 C 2.448767 1.517762 2.408168 2.843703 2.808982 18 H 3.268116 2.249805 3.446355 3.841347 3.358852 19 O 1.443789 2.482670 3.492236 2.385644 2.020028 20 O 2.385644 3.492235 2.482670 1.443789 3.127586 21 C 2.353846 3.371765 3.371767 2.353846 3.118200 22 H 2.944473 3.505966 3.505969 2.944474 3.880452 23 H 3.158747 4.344104 4.344105 3.158746 3.667879 6 7 8 9 10 6 H 0.000000 7 C 4.015014 0.000000 8 H 4.972718 1.103603 0.000000 9 H 4.460623 1.104779 1.769639 0.000000 10 C 3.509815 1.544144 2.190440 2.196359 0.000000 11 H 4.361194 2.190440 2.318494 2.922692 1.103603 12 H 3.761913 2.196359 2.922691 2.333628 1.104779 13 H 2.514427 3.504529 4.181820 4.197604 2.200353 14 H 4.264338 2.200353 2.513241 2.525020 3.504529 15 C 2.808984 2.861107 3.277565 3.865602 2.472576 16 H 3.358854 3.854840 4.128392 4.890232 3.289267 17 C 3.345799 2.472576 2.762412 3.436722 2.861107 18 H 4.209975 3.289268 3.313140 4.219958 3.854840 19 O 3.127584 2.927543 3.935455 2.590090 3.485174 20 O 2.020028 3.485170 4.566940 3.480338 2.927540 21 C 3.118199 3.273508 4.345504 2.841940 3.273510 22 H 3.880452 2.918334 3.886055 2.275597 2.918336 23 H 3.667878 4.348717 5.406849 3.824240 4.348718 11 12 13 14 15 11 H 0.000000 12 H 1.769639 0.000000 13 H 2.513242 2.525020 0.000000 14 H 4.181820 4.197604 4.818315 0.000000 15 C 2.762412 3.436722 2.202320 3.364014 0.000000 16 H 3.313140 4.219958 2.479745 4.330942 1.078176 17 C 3.277565 3.865602 3.364014 2.202320 1.342041 18 H 4.128392 4.890232 4.330942 2.479745 2.161975 19 O 4.566944 3.480343 4.357592 2.798276 4.144458 20 O 3.935453 2.590087 2.798277 4.357589 3.750818 21 C 4.345506 2.841943 3.955161 3.955158 4.480495 22 H 3.886058 2.275603 4.072032 4.072026 4.683563 23 H 5.406851 3.824242 4.815886 4.815884 5.456985 16 17 18 19 20 16 H 0.000000 17 C 2.161975 0.000000 18 H 2.616666 1.078176 0.000000 19 O 5.172231 3.750818 4.548879 0.000000 20 O 4.548879 4.144458 5.172231 2.315798 0.000000 21 C 5.439975 4.480495 5.439974 1.438913 1.438913 22 H 5.658212 4.683562 5.658210 2.083032 2.083032 23 H 6.380097 5.456985 6.380097 2.055382 2.055382 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100099 1.860873 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): 1.9947700 1.1846637 1.0819705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64958 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.897358 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862256 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862257 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859141 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256639 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866136 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860111 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172514 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.172514 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486876 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486876 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770556 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888475 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867731 Mulliken charges: 1 1 C 0.102642 2 C -0.122135 3 C -0.122135 4 C 0.102642 5 H 0.137744 6 H 0.137743 7 C -0.256639 8 H 0.133865 9 H 0.140859 10 C -0.256639 11 H 0.133864 12 H 0.140859 13 H 0.139889 14 H 0.139889 15 C -0.172514 16 H 0.146547 17 C -0.172514 18 H 0.146547 19 O -0.486876 20 O -0.486876 21 C 0.229444 22 H 0.111525 23 H 0.132269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240386 2 C 0.017753 3 C 0.017753 4 C 0.240386 7 C 0.018084 10 C 0.018084 15 C -0.025967 17 C -0.025967 19 O -0.486876 20 O -0.486876 21 C 0.473238 APT charges: 1 1 C 0.102642 2 C -0.122135 3 C -0.122135 4 C 0.102642 5 H 0.137744 6 H 0.137743 7 C -0.256639 8 H 0.133865 9 H 0.140859 10 C -0.256639 11 H 0.133864 12 H 0.140859 13 H 0.139889 14 H 0.139889 15 C -0.172514 16 H 0.146547 17 C -0.172514 18 H 0.146547 19 O -0.486876 20 O -0.486876 21 C 0.229444 22 H 0.111525 23 H 0.132269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240386 2 C 0.017753 3 C 0.017753 4 C 0.240386 7 C 0.018084 10 C 0.018084 15 C -0.025967 17 C -0.025967 19 O -0.486876 20 O -0.486876 21 C 0.473238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6059 Y= 0.0000 Z= 0.3932 Tot= 1.6533 N-N= 3.891600126210D+02 E-N=-7.018769292537D+02 KE=-3.769770459781D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.001 61.840 7.604 -0.003 38.632 This type of calculation cannot be archived. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:05:27 2017.